Literatura científica selecionada sobre o tema "Chemical bonds research"

Abstract After the discovery of the tapping of Hevea rubber trees in the middle of the eighteenth century and early technological applications of Hevea rubber, efforts to discover the chemical nature of rubber started with the determination of its elemental composition in 1826. Later it was shown that rubber pyrolysis yields low molecular weight chemicals with the identical elemental composition. It was long believed that these add to each other by “secondary valence bonds.” However Staudinger's work starting in 1920 proved that Hevea (H.) rubber consists of chains linked by covalent bonds. The utility of rubber increased dramatically with the discovery of vulcanization by Goodyear in 1844. However the nature of this process remained for many years controversial due to the influence of the “colloid school” of chemistry. The first observations on the nature of rubber elasticity date back to 1805, but more than a century passed before it was shown that the retractive force of stretched rubber is entropic. X-ray crystallographic studies not only provided the ultimate proof that natural rubber consists of covalently bonded chain molecules, but also gave evidence for its chemical structure. A century ago it was found that polymeric products other than H. rubber exhibited similar elastic properties. The race to produce synthetic rubbers was largely stimulated by the two World Wars. The availability of 14C labeled precursors led to the detailed description of the biosynthetic pathway by which rubber is produced in the Hevea plant.

The methods of synthesizing polyurethane (Isophorone diisocyanate IPDI) with paper were investigated. The combination of SEM and IR analysis were used to analyze the chemical and physical characteristics and forming mechanism of the polyurethane derived from paper. The physical of base-paper material improved remarkably on the conditions of dosage of IPD 12%, reaction time 10min and temperature 60°C, facture length elevated by54.4%, folding strength raised by 12.4 times, and wet strength / dry strength was 50.54%.It was found that carbonate bond was formed between IPDI with cellulose in fibers when the paper was treated with IPDI .The treatment can change hydrogen bonds into chemical bonds and enhance the base-paper material’s physical strength. The Hydroxyl of Cellulose and －N=C=O produced the structure of amino formic acid ester, which formed as a bridge between the fibers. The hydrogen combining was transformed to chemical combining, which strengthened the intensity of single fiber and reinforce the combine of fibers. The treatment can change hydrogen bond into chemical bond and improved the paper’s physical strength, especially the wet strength.

With the widespread global impact of cancer on humans and the extensive side effects associated with current cancer treatments, a novel, effective, and safe treatment is needed. Redox-responsive drug delivery systems (DDSs) have emerged as a potential cancer treatment with minimal side effects and enhanced site-specific targeted delivery. This paper explores the physiological and biochemical nature of tumors that allow for redox-responsive drug delivery systems and reviews recent advances in the chemical composition and design of such systems. The five main redox-responsive chemical entities that are the focus of this paper are disulfide bonds, diselenide bonds, succinimide–thioether linkages, tetrasulfide bonds, and platin conjugates. Moreover, as disulfide bonds are the most commonly used entities, the review explored disulfide-containing liposomes, polymeric micelles, and nanogels. While various systems have been devised, further research is needed to advance redox-responsive drug delivery systems for cancer treatment clinical applications.

PMIA is a functional fiber with superior heat-resistance, flame resistance, high temperature dimensional stability and electrical insulation. In PMIA crystal structure, there exist hydrogen bonds between two planes in the crystal and they are arranged in grid. The strong interactions between hydrogen bonds result in a very stable chemical structure of PMIA. Owing to lower internal rotation potential energy than PPTA, PMIA molecular chains are flexible structures and its elastic modulus is in the same level as other flexible macromolecules. In this paper, the structure character of molecular chain and performance of PMIA have been introduced. Additionally, the common used polymerization techniques for PMIA have been described in detail. These synthesis techniques include low-temperature solution polymerization, interfacial polymerization and emulsion polymerization.

This study aims to reveal the anticancer mechanism of the bioactive compound of Pisangulin angulata and to assess the feasibility of that results as teaching material. This research includes descriptive explorations. In the first stage, an in silico analysis was performed by molecular docking method between physalin compounds and GLI1 protein. The second steps of this study aim to develop teaching materials based research using the Analysis, Reorganizing, Piloting Class, and Evaluating (ARPE models). Feasibility test was carried out by experts and practitioners. Think Pair Share was used in the pilot project. Student motivation and misconception were recorded using SMI and CRI instrument. This study reveals that physalin B has higher activities than controls. The type of chemical bond that is formed between GLI1 amino acids residues with physalin is hydrogen bonds and hydrophobic bonds. The visualization of the types of bonds in that molecular docking between GLI1 amino acid residues and physalin has a high degree of feasibility (89) and can be used to enrich Chemistry for Biology lectures. The visualization of these chemical bonds can increase learning motivation and can improve the understanding of the concept of chemical bonds.

Biodiesel's composition has a significant effect on biodiesel’s main physical and chemical properties. Through the test and analysis of the composition and the physical & chemical properties of 5 types of biodiesel, this paper uses linear regression model and least square method to conduct a research on the correlation between biodiesel's physical and chemical properties such as density, cold filter plugging point (CFPP), cetane number and kinematic viscosity, biodiesel's FAME content and the number of double bonds in its UFAME, and establishes correlation functions for relevant indexes, providing a theoretical basis for rapid test of biodiesel’s physico-chemical performance index.

The concept of chemical bonds is one of the concepts that students are less familiar with, so there is a need for a diagnostic test to determine students' difficulty. This study aims to describe students' difficulties in understanding the concept of chemical bonds using two-tier multiple-choice which includes the following sub: (1) stable electron configuration, (2) valence electrons, (3) ionic bonds, (4) covalent bonds, and (5) metal bonds. The subjects of this study were students of class X MIA from SMA Negeri 1 Palangka Raya, SMA Negeri 3 Palangka Raya, and SMA Negeri 4 Palangka Raya with a total number of research subjects being 335 students. Students' difficulties in understanding the concept of chemical bonds were expressed using the Tes Kemampuan Ikatan Kimia (TKIK) form two-tier multiple choice of 15 questions and interviews to confirm the students' difficulty. The test results of TKIK showed a reliability of 0.68, an item discrimination power of 0.5, and an item difficulty level of 0.41. The results showed that the difficulty of the students in understanding the concept of chemical bonds with the percentage of the most difficult to easy difficulties was in order to determine the covalent bonds of 58.7%, determined the ionic bond at 55.4%, determined the metal bond at 54.3%, determined the stable electron configuration of 35.8%, and determine the valence electrons at 35.1%.

This study aims to examine pre-service science teachers' (PSTs') model-based (MB) content knowledge (CK) and knowledge of students' understanding (KSU) of chemical bonds. The participants of the study consist of 229 senior pre service science teachers. The study is a case study from qualitative research designs. The data of the study were collected by using the "Chemical Bonds Model Knowledge Test (CBMKT)". The obtained data were analyzed using the "Model Based-Content Knowledge Rubric (MB-CK Rubric)" and "Model Based-Knowledge of Students' Understanding Rubric (MB-KSU Rubric)". The findings showed that PSTs mostly have an understanding of wrong modeling and not being able to make any modeling in terms of MB-CK on chemical bonds. In addition, it has been determined that the majority of pre-service teachers have an invalid and weak level in terms of MB-KSU. These findings indicate that PSTs' professional knowledge of chemical bonds in their undergraduate education should be supported by model-based teaching.

Intramolecular non-covalent interactions between aromatic ligands in chiral Ru(II) and Co(III) complexes have been investigated in this study. Several investigations were carried out and findings given. The results of the study, which demonstrate the significance of non-covalent interactions involving aromatic residues to the determination of the molecular conformation, serve to highlight the suitability of simple chiral metal complexes to act as models for interactions
Doctor of Philosophy (PhD)

Intramolecular non-covalent interactions between aromatic ligands in chiral Ru(II) and Co(III) complexes have been investigated in this study. Several investigations were carried out and findings given. The results of the study, which demonstrate the significance of non-covalent interactions involving aromatic residues to the determination of the molecular conformation, serve to highlight the suitability of simple chiral metal complexes to act as models for interactions

Quantum chemical calculations at the gradient-corrected (BP86) density-functional calculations with various basis sets (SVP, TZVPP) have been carried out for Mo(CO)4 complexes of Nheterocyclic carbene and analogues-NHEMe (called tetrylenes) with E = C, Si, Ge, Sn, Pb. The equilibrium structures of complexes [Mo(CO)4-NHEMe] (Mo4-NHEMe) exhibit an interesting trend which the lightest adduct Mo4-NHCMe has a trigonal bipyramidal coordination mode where the ligand NHCMe occupies an equatorial position. In contrast, the heavier species from Mo4-NHSiMe to Mo4-NHPbMe possess a square pyramidal structure where the ligands from NHSiMe to NHPbMe occupy a basal position. The slighter complexes Mo4-NHEMe possess end-on-bonded NHEMe ligands when E = C, Si, Ge with the bending angles, α, are 180° whereas the heavier adducts Mo4-NHSnMe and Mo4-NHPbMe exhibit strongly side-on-bonded ligands which the bending angle, α become more acute. The trend of the bond dissociations energies-De [kcal/mol] (BDEs) for the Mo-E bonds is Mo4-NHCMe > Mo4-NHSiMe > Mo4-NHGeMe > Mo4-NHSnMe > Mo4-NHPbMe. Bonding analysis shows that the Mo-E bonds have a significant contribution from (CO)4Mo ← NHEMe π-donation. This is because the energy levels of the π-type donor orbitals of Mo4-NHCMe − Mo4-NHPbMe are higher lying than the σ-type donor orbitals. The NHEMe ligands in Mo4- NHEMe are strong electron donors. This review intends to provide a comprehensive data for plant biology research in the future.
Tính toán hóa lượng tử sử dụng lý thuyết phiếm hàm mật độ kết hợp điều chỉnh gradient (BP86) từ các bộ hàm cơ sở khác nhau (SVP, TZVPP) được thực hiện cho việc tính toán lý thuyết của phức giữa Mo(CO)4 và phối tử N-heterocyclic carbene và các phức tương tự NHEMe (gọi là tetrylenes) với E = C, Si, Ge, Sn, Pb. Cấu trúc của phức [Mo(CO)4-NHEMe] (Mo4-NHEMe) thể hiện sự khác biệt khá thú vị từ Mo4-NHCMe đến Mo4-NHPbMe, phức Mo4-NHCMe có cấu trúc phối trí lưỡng tháp tam giác trong đó phối tử NHCMe chiếm ở vị trí xích đạo. Ngược lại, những phức có phân tử khối lớn hơn từ Mo4-NHSiMe đến Mo4-NHPbMe lại có cấu trúc tháp vuông và các phối tử từ NHSiMe đến NHPbMe chiếm vị trí cạnh (basal – cạnh hướng về bốn đỉnh của đáy vuông). Các cấu trúc của phức Mo4-NHEMe cho thấy các phối tử NHEMe với E = C-Ge tạo với phân tử Mo(CO)4 một góc thẳng α =180.0°, ngược lại, các phức nặng hơn Mo4-NHEMe thì phối tử NHEMe với E = Sn, Pb liên kết với phân tử Mo(CO)4 tạo góc cong và góc cong, α, càng trở nên nhọn hơn khi nguyên tử khối của E càng lớn. Năng lượng phân ly liên kết của liên kết Mo- E giảm dần: Mo4-NHCMe > Mo4-NHSiMe > Mo4-NHGeMe > Mo4-NHSnMe > Mo4-NHPbMe. Phân tích liên kết Mo-E cho thấy có sự đóng góp đáng kể của sự cho liên kết π (CO)4Mo ← NHEMe. Điều này có thể do mức năng lượng của orbital π-cho của Mo4-NHCMe − Mo4-NHPbMe nằm cao hơn orbital σ-cho. Từ kết quả tính toán có thể kết luận rằng phối tử NHEMe trong phức Mo4- NHEMe là chất cho điện tử mạnh. Kết quả nghiên cứu lý thuyết về hệ phức Mo4-NHEMe lần đầu tiên cung cấp một cơ sở dữ liệu hoàn chỉnh cho các nghiên cứu về sinh học thực vật trong tương lai.

Quantum chemical calculations at the gradient-corrected (BP86) density-functional calculations with various basis sets (SVP, TZVPP) have been carried out for Mo(CO)4 complexes of Nheterocyclic carbene and analogues-NHEMe (called tetrylenes) with E = C, Si, Ge, Sn, Pb. The equilibrium structures of complexes [Mo(CO)4-NHEMe] (Mo4-NHEMe) exhibit an interesting trend which the lightest adduct Mo4-NHCMe has a trigonal bipyramidal coordination mode where the ligand NHCMe occupies an equatorial position. In contrast, the heavier species from Mo4-NHSiMe to Mo4-NHPbMe possess a square pyramidal structure where the ligands from NHSiMe to NHPbMe occupy a basal position. The slighter complexes Mo4-NHEMe possess end-on-bonded NHEMe ligands when E = C, Si, Ge with the bending angles, α, are 180° whereas the heavier adducts Mo4-NHSnMe and Mo4-NHPbMe exhibit strongly side-on-bonded ligands which the bending angle, α become more acute. The trend of the bond dissociations energies-De [kcal/mol] (BDEs) for the Mo-E bonds is Mo4-NHCMe > Mo4-NHSiMe > Mo4-NHGeMe > Mo4-NHSnMe > Mo4-NHPbMe. Bonding analysis shows that the Mo-E bonds have a significant contribution from (CO)4Mo ← NHEMe π-donation. This is because the energy levels of the π-type donor orbitals of Mo4-NHCMe − Mo4-NHPbMe are higher lying than the σ-type donor orbitals. The NHEMe ligands in Mo4- NHEMe are strong electron donors. This review intends to provide a comprehensive data for plant biology research in the future
Tính toán hóa lượng tử sử dụng lý thuyết phiếm hàm mật độ kết hợp điều chỉnh gradient (BP86) từ các bộ hàm cơ sở khác nhau (SVP, TZVPP) được thực hiện cho việc tính toán lý thuyết của phức giữa Mo(CO)4 và phối tử N-heterocyclic carbene và các phức tương tự NHEMe (gọi là tetrylenes) với E = C, Si, Ge, Sn, Pb. Cấu trúc của phức [Mo(CO)4-NHEMe] (Mo4-NHEMe) thể hiện sự khác biệt khá thú vị từ Mo4-NHCMe đến Mo4-NHPbMe, phức Mo4-NHCMe có cấu trúc phối trí lưỡng tháp tam giác trong đó phối tử NHCMe chiếm ở vị trí xích đạo. Ngược lại, những phức có phân tử khối lớn hơn từ Mo4-NHSiMe đến Mo4-NHPbMe lại có cấu trúc tháp vuông và các phối tử từ NHSiMe đến NHPbMe chiếm vị trí cạnh (basal – cạnh hướng về bốn đỉnh của đáy vuông). Các cấu trúc của phức Mo4-NHEMe cho thấy các phối tử NHEMe với E = C-Ge tạo với phân tử Mo(CO)4 một góc thẳng α =180.0°, ngược lại, các phức nặng hơn Mo4-NHEMe thì phối tử NHEMe với E = Sn, Pb liên kết với phân tử Mo(CO)4 tạo góc cong và góc cong, α, càng trở nên nhọn hơn khi nguyên tử khối của E càng lớn. Năng lượng phân ly liên kết của liên kết Mo- E giảm dần: Mo4-NHCMe > Mo4-NHSiMe > Mo4-NHGeMe > Mo4-NHSnMe > Mo4-NHPbMe. Phân tích liên kết Mo-E cho thấy có sự đóng góp đáng kể của sự cho liên kết π (CO)4Mo ← NHEMe. Điều này có thể do mức năng lượng của orbital π-cho của Mo4-NHCMe − Mo4-NHPbMe nằm cao hơn orbital σ-cho. Từ kết quả tính toán có thể kết luận rằng phối tử NHEMe trong phức Mo4- NHEMe là chất cho điện tử mạnh. Kết quả nghiên cứu lý thuyết về hệ phức Mo4-NHEMe lần đầu tiên cung cấp một cơ sở dữ liệu hoàn chỉnh cho các nghiên cứu về sinh học thực vật trong tương lai

Indiana University-Purdue University Indianapolis (IUPUI)
Polyacetylenic natural products, compounds containing multiple carbon-carbon triple bonds, have been found in a large collection of organisms. Radiochemical tracer studies have indicated that these bioactive metabolites are synthesized from fatty acid precursors through a series of uncharacterized desaturation and acetylenation steps. To date, there are three main pathways believed to be involved in acetylenic natural product biosynthesis. However, it is apparent that the crepenynic acid pathway is the origin of a vast majority of the known plant and fungal acetylenic products. This investigation provides concrete evidence that the polyacetylenic natural products found in the fungus Fistulina hepatica and the medicinal plant species Echinacea purpurea are biosynthesized from crepenynic acid. Through heterologous expression in Yarrowia lipolytica, two acetylenases capable of producing crepenynic acid were identified from E. purpurea. Furthermore, heterologous expression of two diverged desaturases isolated from F. hepatica, uncovered a ∆12-acetylenase and the first multifunctional enzyme capable of ∆14-/∆16- desaturation and ∆14-acetylenation.

Indiana University-Purdue University Indianapolis (IUPUI)
Bone growth can be impaired due to disease, such as osteoporosis. Currently, intermittent parathyroid hormone (PTH) treatment is the only approved therapy in the United States for anabolic bone growth in osteoporosis patients. The anabolic effects of PTH treatment are due, at least in part, to modulation of the Wnt/β-catenin pathway. Activation of the Wnt/ β-catenin pathway using a small molecule inhibitor of GSK3β was previously shown to increase markers of bone formation in vitro. Our study utilized a zebrafish model system to study Wnt activated fin regeneration and bone growth. Wnt signaling is the first genetically identified step in fin regeneration, and bony rays are the main structure in zebrafish fins. Thus, zebrafish fin regeneration may be a useful model to study Wnt signaling mediated bone growth. Fin regeneration experiments were conducted using various concentrations of a GSK3β inhibitor compound, LSN 2105786, for different treatment periods and regenerative outgrowth was measured at 4 and 7 days post amputation. Experiments revealed continuous low concentration (4-5 nM) treatment to be most effective at increasing regeneration. Higher concentrations inhibited fin growth, perhaps by excessive stimulation of differentiation programs. In situ hybridization experiments were performed to examine effects of GSK3β inhibitor on Wnt responsive gene expression. Experiments showed temporal and spatial changes on individual gene markers following GSK3β inhibitor treatment. Additionally, confocal microscopy and immunofluorescence labeling data indicated that the Wnt signaling intracellular signal transducer, β-catenin, accumulates throughout GSK3β inhibitor treated tissues. Finally, experiments revealed increased cell proliferation in fin regenerates following LSN 2105786 treatment. Together, these data indicate that bone growth in zebrafish fin regeneration is improved by activating Wnt signaling. Zebrafish Wnt signaling experiments provide a good model to study bone growth and bone repair mechanisms, and may provide an efficient drug discovery platform.

This paper presents the results of a research that explored the context and intense dedication of the American chemist Gilbert Newton Lewis, aiming to investigate the consolidation of the shared pair theory that justified the formation of chemical bonds in the molecules from the elucidation of the atom. which we risk calling the atomic model. Original works by the twentieth century author were analyzed, specifically the article published in 1916, The Atom and the Molecule, and the 1923 book, Valence and the Structure of Atoms and Molecules. It was also analyzed periodical articles by scientists that in one way or another were directly related to the researched, either by laying the groundwork for Lewis's studies or by being directly related to their research. It is hoped with this work that the figure of Lewis will be remembered not only by one of his theories, but as a fundamental scientist for the construction of chemical knowledge encouraging everyone who, in some way, as undergraduate, postgraduate students. undergraduate or even acting teachers, were attached to it.

Bones are multifunctional passive organs of movement that supports soft tissue and directly attached muscles. They also protect internal organs and are a reserve of calcium, phosphorus and magnesium. Each bone is covered with periosteum, and the adjacent bone surfaces are covered by articular cartilage. Histologically, the bone is an organ composed of many different tissues. The main component is bone tissue (cortical and spongy) composed of a set of bone cells and intercellular substance (mineral and organic), it also contains fat, hematopoietic (bone marrow) and cartilaginous tissue. Bones are a tissue that even in adult life retains the ability to change shape and structure depending on changes in their mechanical and hormonal environment, as well as self-renewal and repair capabilities. This process is called bone turnover. The basic processes of bone turnover are: • bone modeling (incessantly changes in bone shape during individual growth) following resorption and tissue formation at various locations (e.g. bone marrow formation) to increase mass and skeletal morphology. This process occurs in the bones of growing individuals and stops after reaching puberty • bone remodeling (processes involve in maintaining bone tissue by resorbing and replacing old bone tissue with new tissue in the same place, e.g. repairing micro fractures). It is a process involving the removal and internal remodeling of existing bone and is responsible for maintaining tissue mass and architecture of mature bones. Bone turnover is regulated by two types of transformation: • osteoclastogenesis, i.e. formation of cells responsible for bone resorption • osteoblastogenesis, i.e. formation of cells responsible for bone formation (bone matrix synthesis and mineralization) Bone maturity can be defined as the completion of basic structural development and mineralization leading to maximum mass and optimal mechanical strength. The highest rate of increase in pig bone mass is observed in the first twelve weeks after birth. This period of growth is considered crucial for optimizing the growth of the skeleton of pigs, because the degree of bone mineralization in later life stages (adulthood) depends largely on the amount of bone minerals accumulated in the early stages of their growth. The development of the technique allows to determine the condition of the skeletal system (or individual bones) in living animals by methods used in human medicine, or after their slaughter. For in vivo determination of bone properties, Abstract 10 double energy X-ray absorptiometry or computed tomography scanning techniques are used. Both methods allow the quantification of mineral content and bone mineral density. The most important property from a practical point of view is the bone’s bending strength, which is directly determined by the maximum bending force. The most important factors affecting bone strength are: • age (growth period), • gender and the associated hormonal balance, • genotype and modification of genes responsible for bone growth • chemical composition of the body (protein and fat content, and the proportion between these components), • physical activity and related bone load, • nutritional factors: – protein intake influencing synthesis of organic matrix of bone, – content of minerals in the feed (CA, P, Zn, Ca/P, Mg, Mn, Na, Cl, K, Cu ratio) influencing synthesis of the inorganic matrix of bone, – mineral/protein ratio in the diet (Ca/protein, P/protein, Zn/protein) – feed energy concentration, – energy source (content of saturated fatty acids - SFA, content of polyun saturated fatty acids - PUFA, in particular ALA, EPA, DPA, DHA), – feed additives, in particular: enzymes (e.g. phytase releasing of minerals bounded in phytin complexes), probiotics and prebiotics (e.g. inulin improving the function of the digestive tract by increasing absorption of nutrients), – vitamin content that regulate metabolism and biochemical changes occurring in bone tissue (e.g. vitamin D3, B6, C and K). This study was based on the results of research experiments from available literature, and studies on growing pigs carried out at the Kielanowski Institute of Animal Physiology and Nutrition, Polish Academy of Sciences. The tests were performed in total on 300 pigs of Duroc, Pietrain, Puławska breeds, line 990 and hybrids (Great White × Duroc, Great White × Landrace), PIC pigs, slaughtered at different body weight during the growth period from 15 to 130 kg. Bones for biomechanical tests were collected after slaughter from each pig. Their length, mass and volume were determined. Based on these measurements, the specific weight (density, g/cm3) was calculated. Then each bone was cut in the middle of the shaft and the outer and inner diameters were measured both horizontally and vertically. Based on these measurements, the following indicators were calculated: • cortical thickness, • cortical surface, • cortical index. Abstract 11 Bone strength was tested by a three-point bending test. The obtained data enabled the determination of: • bending force (the magnitude of the maximum force at which disintegration and disruption of bone structure occurs), • strength (the amount of maximum force needed to break/crack of bone), • stiffness (quotient of the force acting on the bone and the amount of displacement occurring under the influence of this force). Investigation of changes in physical and biomechanical features of bones during growth was performed on pigs of the synthetic 990 line growing from 15 to 130 kg body weight. The animals were slaughtered successively at a body weight of 15, 30, 40, 50, 70, 90, 110 and 130 kg. After slaughter, the following bones were separated from the right half-carcass: humerus, 3rd and 4th metatarsal bone, femur, tibia and fibula as well as 3rd and 4th metatarsal bone. The features of bones were determined using methods described in the methodology. Describing bone growth with the Gompertz equation, it was found that the earliest slowdown of bone growth curve was observed for metacarpal and metatarsal bones. This means that these bones matured the most quickly. The established data also indicate that the rib is the slowest maturing bone. The femur, humerus, tibia and fibula were between the values of these features for the metatarsal, metacarpal and rib bones. The rate of increase in bone mass and length differed significantly between the examined bones, but in all cases it was lower (coefficient b <1) than the growth rate of the whole body of the animal. The fastest growth rate was estimated for the rib mass (coefficient b = 0.93). Among the long bones, the humerus (coefficient b = 0.81) was characterized by the fastest rate of weight gain, however femur the smallest (coefficient b = 0.71). The lowest rate of bone mass increase was observed in the foot bones, with the metacarpal bones having a slightly higher value of coefficient b than the metatarsal bones (0.67 vs 0.62). The third bone had a lower growth rate than the fourth bone, regardless of whether they were metatarsal or metacarpal. The value of the bending force increased as the animals grew. Regardless of the growth point tested, the highest values were observed for the humerus, tibia and femur, smaller for the metatarsal and metacarpal bone, and the lowest for the fibula and rib. The rate of change in the value of this indicator increased at a similar rate as the body weight changes of the animals in the case of the fibula and the fourth metacarpal bone (b value = 0.98), and more slowly in the case of the metatarsal bone, the third metacarpal bone, and the tibia bone (values of the b ratio 0.81–0.85), and the slowest femur, humerus and rib (value of b = 0.60–0.66). Bone stiffness increased as animals grew. Regardless of the growth point tested, the highest values were observed for the humerus, tibia and femur, smaller for the metatarsal and metacarpal bone, and the lowest for the fibula and rib. Abstract 12 The rate of change in the value of this indicator changed at a faster rate than the increase in weight of pigs in the case of metacarpal and metatarsal bones (coefficient b = 1.01–1.22), slightly slower in the case of fibula (coefficient b = 0.92), definitely slower in the case of the tibia (b = 0.73), ribs (b = 0.66), femur (b = 0.59) and humerus (b = 0.50). Bone strength increased as animals grew. Regardless of the growth point tested, bone strength was as follows femur > tibia > humerus > 4 metacarpal> 3 metacarpal> 3 metatarsal > 4 metatarsal > rib> fibula. The rate of increase in strength of all examined bones was greater than the rate of weight gain of pigs (value of the coefficient b = 2.04–3.26). As the animals grew, the bone density increased. However, the growth rate of this indicator for the majority of bones was slower than the rate of weight gain (the value of the coefficient b ranged from 0.37 – humerus to 0.84 – fibula). The exception was the rib, whose density increased at a similar pace increasing the body weight of animals (value of the coefficient b = 0.97). The study on the influence of the breed and the feeding intensity on bone characteristics (physical and biomechanical) was performed on pigs of the breeds Duroc, Pietrain, and synthetic 990 during a growth period of 15 to 70 kg body weight. Animals were fed ad libitum or dosed system. After slaughter at a body weight of 70 kg, three bones were taken from the right half-carcass: femur, three metatarsal, and three metacarpal and subjected to the determinations described in the methodology. The weight of bones of animals fed aa libitum was significantly lower than in pigs fed restrictively All bones of Duroc breed were significantly heavier and longer than Pietrain and 990 pig bones. The average values of bending force for the examined bones took the following order: III metatarsal bone (63.5 kg) <III metacarpal bone (77.9 kg) <femur (271.5 kg). The feeding system and breed of pigs had no significant effect on the value of this indicator. The average values of the bones strength took the following order: III metatarsal bone (92.6 kg) <III metacarpal (107.2 kg) <femur (353.1 kg). Feeding intensity and breed of animals had no significant effect on the value of this feature of the bones tested. The average bone density took the following order: femur (1.23 g/cm3) <III metatarsal bone (1.26 g/cm3) <III metacarpal bone (1.34 g / cm3). The density of bones of animals fed aa libitum was higher (P<0.01) than in animals fed with a dosing system. The density of examined bones within the breeds took the following order: Pietrain race> line 990> Duroc race. The differences between the “extreme” breeds were: 7.2% (III metatarsal bone), 8.3% (III metacarpal bone), 8.4% (femur). Abstract 13 The average bone stiffness took the following order: III metatarsal bone (35.1 kg/mm) <III metacarpus (41.5 kg/mm) <femur (60.5 kg/mm). This indicator did not differ between the groups of pigs fed at different intensity, except for the metacarpal bone, which was more stiffer in pigs fed aa libitum (P<0.05). The femur of animals fed ad libitum showed a tendency (P<0.09) to be more stiffer and a force of 4.5 kg required for its displacement by 1 mm. Breed differences in stiffness were found for the femur (P <0.05) and III metacarpal bone (P <0.05). For femur, the highest value of this indicator was found in Pietrain pigs (64.5 kg/mm), lower in pigs of 990 line (61.6 kg/mm) and the lowest in Duroc pigs (55.3 kg/mm). In turn, the 3rd metacarpal bone of Duroc and Pietrain pigs had similar stiffness (39.0 and 40.0 kg/mm respectively) and was smaller than that of line 990 pigs (45.4 kg/mm). The thickness of the cortical bone layer took the following order: III metatarsal bone (2.25 mm) <III metacarpal bone (2.41 mm) <femur (5.12 mm). The feeding system did not affect this indicator. Breed differences (P <0.05) for this trait were found only for the femur bone: Duroc (5.42 mm)> line 990 (5.13 mm)> Pietrain (4.81 mm). The cross sectional area of the examined bones was arranged in the following order: III metatarsal bone (84 mm2) <III metacarpal bone (90 mm2) <femur (286 mm2). The feeding system had no effect on the value of this bone trait, with the exception of the femur, which in animals fed the dosing system was 4.7% higher (P<0.05) than in pigs fed ad libitum. Breed differences (P<0.01) in the coross sectional area were found only in femur and III metatarsal bone. The value of this indicator was the highest in Duroc pigs, lower in 990 animals and the lowest in Pietrain pigs. The cortical index of individual bones was in the following order: III metatarsal bone (31.86) <III metacarpal bone (33.86) <femur (44.75). However, its value did not significantly depend on the intensity of feeding or the breed of pigs.

Prekladaný vysokoškolský učebný text „Bioenergetika“ by mal slúžiť ako úvod do problematiky štúdia v oblasti bioenergetiky. Táto vedná oblast je v súčasnosti vysoko aktuálna, pretože výsledky získané bioenergetickým výskumom v uplynulých rokoch zreteľne ukazujú, že bioenergetické procesy prebiehajúce v živých systémoch neslúžia “len” na transformáciu energie, ale ovplyvňujú aj priebeh procesov ako sú apoptóza, starnutie, vznik a rozvoj mnohých ochorení (predovšetkým neurodegeneratívnych). Tieto skutočnosti jednoznačne naznačujú potrebu existencie kvalitných učebných textov, ktoré by prijateľným spôsobom umožnili študentom získať potrebné informácie a vedomosti v tejto vednej discipline. Z vyššie uvedených dôvodov sme sa rozhodli vytvoriť tieto učebné texty, ktoré sú vo forme desiatich samostatných kapitol, ktoré však na seba prirodzene a logicky nadväzujú. Jedna kapitola predstavuje v podstate jednu prednášku v rámci kurzu Bioenergetiky, ktorý je realizovaný na Prírodovedeckej fakulte Univerzity Pavla Jozefa Šafárika v Košiciach na magisterskom a doktorandskom stupni študijného programu „Biofyzika“. Zároveň tieto texty môžu poslúžiť aj pri výučbe v študijnom predmete Biochémia, ktorý je prednášaný v bakalárskych a magisterských stupňoch študijných programov “Biochémia” resp. “Biofyzika”. Dovoľujeme si vyjadriť presvedčenie, že tieto učebné texty by mohli byť istým spôsobom nápomocné aj vedeckým pracovníkom pracujúcim v oblasti výskumu týkajúcho sa problematiky transformáci energie v biologických organizmoch a fenoménoch spojených s touto transformáciou. V týchto učebných textoch sú postupne uvádzané poznatky týkajúce sa základných konceptov bioenergetiky, mechanizmov procesov ako sú glykolýza a Krebsov cyklus (okrem podrobného a uceleného popis týchto procesov je tu uvedený aj všeobecný náhľad o prepojenosti týchto procesov ako aj ich začlenenie do kompaktného pohľadu na celkový proces transformácie energie v biologických organizmoch), zloženia štruktúry a funkčnosti biologických membrán (táto oblast je nevyhnutná pre lepšie pochopenie poznatkov, ktoré sú uvedené v nasledujúcich kapitolách). V nasledujúcich kapitolách sa učebný text zaoberá popisom štruktúry a funkcie mitochondrií, pričom veľký dôraz je dávaný na popis vlastností a mechanizmov fungovania štyroch komplexov dýchacieho reťazca a ATP-syntázy. Tieto komplexy vytvárajú podmienky pre existenciu “najdôležitejšieho” bioenergetického procesu, oxidatívnej fosforylácie. V záverečných dvoch kapitolách sú uvedené mechanizmy procesov vytvárajúcich fotosyntézu, jej svetlej aj tmavej fázy. Sú tu relevantné informácie o tomto “druhom” najdôležitejšom bioenergetickom procese prebiehajúcom v mnohých biologických organizmoch a poskytujúcom možnosť transformácie enrgie elektromagnetického žiarenia na energiu “ukrytú” v chemických väzbách určitých chemických molekúl. Chceme vyjadriť naše presvedčenie, že predložené učebné texty “Bioenergetika” budú dobrým “pomocníkom a inšpirátorom” pre mnohých študentov, ktorí sa budú chcieť dozvedieť čo najviac o fascinujúcich štruktúrach a mechanizmoch umožňujúcich transformáciu energie v živých systémoch, bez ktorej by nebola možná existencia života ako ho poznáme. Želáme príjemné a podnetné čítanie a štúdium. URL: www.unibook.upjs.sk The textbook "Bioenergetics" should serve as an introduction to the study of bioenergetics. This field of science is currently highly actual, as the results of the bioenergetics research in recent years clearly show that bioenergetics processes in living systems can "serve" not only to transformation of energy, but also affect the course of processes such as apoptosis, aging, origin and development of many diseases (especially neurodegenerative). These facts clearly indicate the need for the existence of quality teaching texts that would allow students to acquire the necessary information and knowledge in this scientific discipline in an acceptable way. For the above mentioned reasons, we decided to create these textbooks, which are in the form of ten chapters, which naturally and logically follow each other. One chapter basically presents one lecture within the course of Bioenergetics, which is realized at the Faculty of Science of the Pavel Jozef Šafárik University in Košice at the master's and doctoral degree of the study program "Biophysics". At the same time, these texts can also be used for teaching in the study subject Biochemistry, which is taught in the bachelor's and master's degree programs of the study programs "Biochemistry" resp. “Biophysics”. We would like to express our conviction that these textbooks could in some way also help researchers working in the field of the energy transformation in biological organisms and the phenomena associated with this transformation. These textbooks present knowledge about the basic concepts of bioenergetics, the mechanisms of processes such as glycolysis and the Krebs cycle (in addition to a detailed and comprehensive description of these processes, there is also a general view of the interconnectedness of these processes and their incorporation into a compact view of the overall energy transformation in biological organisms), the structure and functionality of biological membranes (this area is necessary for a better understanding of the knowledge presented in the following chapters). In the following chapters, the textbook deals with the description of the structure and function of mitochondria, with great emphasis on the properties and mechanisms of functioning of the four complexes of the respiratory chain and ATP-synthase. These complexes create the basis for the existence of the "most important" process in bioenergetics, oxidative phosphorylation. In the final two chapters, the mechanisms of the processes that produce photosynthesis, its light and dark phases, are presented. There is relevant information about this "second" most important bioenergetics process taking place in many biological organisms and providing the possibility of transforming the energy of electromagnetic radiation into energy "hidden" in the chemical bonds of certain chemical molecules. We want to express our conviction that the textbooks "Bioenergetics" will be a good "helper and inspirer" for many students who want to learn as much as possible about the fascinating structures and mechanisms for energy transformation in living systems, without which it would not be possible existence of life as we know it.

The chapter focuses on recent trends of biomass conversion into valuable energy, chemicals, gaseous and liquid fuels. Biomass is presently the largest source of renewable energy and the primary bioenergy resource in the world. A comprehensive discussion on different types, sources and compositions of biomass is presented. The most abundant biomass on the earth is lignocellulose and it represents a major carbon source for chemical compounds and biofuels. The chapter presents a thorough review of lignocellulosic biomass and the importance of biomass as a renewable source. It then reviews biomass classification and composition. It introduces the analysis of biomass feedstock. Biomass is converted to energy, chemicals and clean fuels using various conversion techniques such as thermochemical, chemical and biochemical. The chapter provides a thorough examination of thermochemical conversion processes that use high temperatures to break down the bonds of organic matter. It briefly introduces combustion and gasification, followed by a comprehensive review of different pyrolysis techniques.

In this chapter, the improvement of the kinetics and thermodynamics of chemical reactions will be reviewed, which have a crucial role in the applied oriented external electric field (OEEF). Also, it is studied that OEEF has catalytic activity in some organic reaction mechanisms and the ability to cleavage hemolytic bonds in a heterolytic way. The use of the Nitroxide radical in the presence of time-dependent fluorescence spectroscopy, the use of Radical mediated Polymerization, and so on are also being investigated. Again, OEEF has a budding area of research, waiting for eventual blossom. In this context, the chemical bond breaking, bond dissociation energy, product selectivity, and how OEEF catalyzes the reaction will be discussed, as well as an overview of fluorescent spectroscopy.

The rolling of a single biological cell is analysed using modelling of the local kinetics of successive attachment and detachment of bonds occurring at the interface between a single cell and the wall of an ECM (extracellular matrix). Those kinetics correspond to a succession of creations and ruptures of ligand-receptor molecular connections under the combined effects of mechanical, physical (both specific and non-specific), and chemical external interactions. A three-dimensional model of the interfacial molecular rupture and adhesion kinetic events is developed in the present contribution. From a mechanical point of view, this chapter works under the assumption that the cell-wall interface is composed of two elastic shells, namely the wall and the cell membrane, linked by rheological elements representing the molecular bonds. Both the time and space fluctuations of several parameters related to the mutual affinity of ligands and receptors are described by stochastic field theory; especially, the individual rupture limits of the bonds are modelled in Fourier space from the spectral distribution of power. The bonds are modelled as macromolecular chains undergoing a nonlinear elastic deformation according to the commonly used freely joined chains model, while the cell membrane facing the ECM wall is modelled as a linear elastic plate. The cell itself is represented by an equivalent constant rigidity. Numerical simulations predict the sequence of broken bonds, as well as the newly established connections on the ‘adhesive part’ of the interface. The interplay between adhesion and rupture entails a rolling phenomenon. In the last part of this chapter, a model of the deformation induced by the random fluctuation of the protrusion force resulting from the variation of affinity with chemiotactic sources is calculated, using stochastic finite element methods in combination with the theory of Gaussian random variables.

Bioremediation is the process, with the help of microbes or their enzymes, to remove the pollutants present in the environment and change them into non-toxic compounds. Microbial enzymes have a wide range of metabolic activities and are involved in the transformation of pollutants. Enzymes like oxidoreductase, hydrolases, monooxygenase, dioxygenase, methyltransferases, and lipases are involved in the degradation process. Oxidoreductase catalyzes the transfer of electron and proton from the reduced organic substrate to another chemical compound from donor to acceptor. Monooxygenase and dioxygenases are the transferring oxygen from molecular oxygen (O2) utilizing FAD/NADH/NADPH as a co-substrate in this process. Lyases catalyze the cleavage of the bonds by elimination, leaving double bonds. Peroxidases catalyze the oxidation of lignin and other phenolic compounds at the expense of hydrogen peroxide (H2O2) in the presence of a mediator. Lipases also involve catalyzing the hydrolysis of triacylglycerols to glycerol and free fatty acids.

The article deals with the measurement of the antimicrobial activity for some natural dyes against various types of microbes as (Escherichia coli, Staphylococcus aureus and Pseudomons aeruginosa), Using nano materials for some metals or its oxides as titanium oxide for treatment of fabrics before dyeing, these materials were fixed on the fiber by chemical bonds to acquire new properties as antimicrobial activities against bacteria and fungi and also to protect from ultra violet rays. Using a traditional and microwave heating for extraction of dyes and dyeing methods because microwave heating is a more effective method than traditional heating. Other additional features are that, they are cheaper, more economical, eco-friendly, and produce a higher dye uptake as compared to conventional techniques, environmentally friendly pre-treatment by chitosan before dyeing in order to obtain dyed fabric with high quality and more protected against microbes. Application of antimicrobial agents in the development in the textiles as chitosan, qutenary ammonium salt and neem.

The carbohydrates associated with polysaccharide glycosidic bonds are tightly chained, usually linear and highly branched complex molecules. Their structure mainly consists of hydroxyl groups in the form of functional groups, in which an oxygen heterogeneous atom is present. Some polysaccharides have hetero atoms. Nitrogen and Sulfur in addition to oxygen, which have unshared electron pairs. Hetero atoms easily share their electron pair to the vacant d orbitals of the metal ion and prevent the metal from corrosion. Polysaccharides are biodegradable, renewable, inexpensive and environment friendly due to which they are easily used as corrosion inhibitors. The present study mentions some major research work in which polysaccharides are used as corrosion inhibitors. Their mixed type nature has been reported in most research papers, and in the case of steel metal, they mainly follow the Langmuir adsorption isotherm. Chemical (gravimetric analysis) and electrochemical (EIS & PDP) studies are frequently used for the corrosion inhibition study. Some of the current research papers have also used computational or theoretical studies such as quantum chemical study and MD simulation. At the end of this book chapter, a discussion is also given regarding further research and direction related to the topic.

The aim of this work was to develop a mathematical model and computer modelling of interphase interaction, mechanical stresses and adhesion mechanisms between mechanically inhomogeneous media (different phases). Methodology. For the system "metal – dielectric" we use a macroscopic approach, which corresponds to the ratio of non-equilibrium thermodynamics and physics of solid surfaces. Let’s consider the system of equations and boundary conditions for describing the change of energy parameters (σh, γ), which characterize the thermodynamic state of the system of contacting bodies. Method for calculating the main energy parameters (interfacial energy – γm, interfacial tension – σm, work of adhesion – Aadand energy of adhesive bonds – γad) in complex solid-state structures containing boundary phases is proposed. Based on the basic equations of nonequilibrium thermodynamics and surface physics a mathematical model of the interphase boundary is designed. A comparative analysis of the features of interphase interaction in the systems "metal-metal", "metal-semiconductor" and "metal-dielectric" on the example of interacting systems "Cu – Zn", "Cu – Si" and "Cu – quartz". It is established that the most sensitive parameter in the analysis of interphase interactions is the interphase energy γm.A model of mechanical stress formation in the "condensate-substrate" system is proposed. In particular, internal stresses in metal condensates are caused by changes in the value of interphase energy parameters (primarily interfacial tension) in the substrate-nanocondensate system and due to phase-forming processes accompanied by changes in surface energy in the condensate volume during its formation. The resulting internal stresses in metal condensates are an integral result of the action of statistically distributed on the plane of the film local stresses. Such phenomena are due to the anisotropy of the energy parameters of the interphase interaction in the condensate plane. Behavior analysis of energy and adhesion parameters can be used to predict the results of interphase interaction in order to select contact pairs to create thermodynamically stable structures with predicted values of energy parameters of interphase interaction, a certain type of chemical bond and a given level of mechanical stresses.

Background: The spike (S) protein of SARS-CoV-2 harbors the receptor-binding domain (RBD) that mediates the virus's entry to host cells. The aim of this study was to identify novel inhibitors that target the RBD domain of S-protein through computational screening of chemical and natural compounds. Method: The S protein was modelled from the recently resolved and the previously described SARS-CoV protein structures. CLC Drug Discovery was used to computationally screen for potential inhibitory effects of currently prescribed drugs (n= 22) anti-viral natural drugs (n=100), natural compounds (n= 35032). QSAR was also performed. Results: Among currently precribed drugs to treat SARS-CoV2, hydroxychloroquine and favipiravir were identified as the best binders with an average of 4Hbonds, the binding affinity (BA): -36.66 kcal·mol−1, and interaction energy (IE): -6.63 kcal·mol−1. After the evaluation of anti-viral compounds, fosamprenavir and abacavir showed effective binding of 5H-bonds, with average BA: -18.75 kcal·mol−1, and IE: -3.57 kcal·mol−1. Furthermore, screening of 100 natural anti-viral compounds predicted potential binding modes of glycyrrhizin, nepritin, punicalagin, EGCG, and theaflavin (average BA: -49.88 kcal·mol−1, and IE: -4.35 kcal·mol−1). Additionally, the study reports 25 natural compounds that showed effective binding with an improved average BA: 51.46 kcal·mol−1. Conclusion: Using computational screening, we identified potential SARSCoV-2 spike inhibitors that bind to the RBD region.

There is growing interest in innovative waste water treatment technologies that can utilize the inherent energy-producing potential of organic waste. A microbial fuel cell (MFC) is a type of bioreactor that produces electricity by converting energy in the chemical bonds of organic material, through a catalytic reaction of microorganisms under anaerobic conditions. MFCs provide a promising low cost, highly efficient, and renewable energy-producing alternative to conventional wastewater treatments. MFC technology at the laboratory scale has advanced to the point where chemical oxygen demand (COD) removal efficiencies (RE) over 90% are commonly achieved; however, low coulombic efficiencies (CE) and power densities often result when treating actual industrial and domestic wastewaters. In spite of their low energy recovery and power production, MFCs have been shown to be economically viable when factoring in costs savings from the sale of produced chemical byproducts and reduction of solid waste removal costs. However, further research of large-scale MFC wastewater treatment applications must be performed to determine the extent of their feasibility. This paper reviews several pilot-test MFC systems, addresses promising future industrial applications, and discusses current research gaps in MFC technology for wastewater treatment. Of particular interest in our research program is the use of MFCs to treat liquid-phase organic waste generated at food processing plants. Because of the general scalability of fuel cell systems, there is reason to believe that an MFC treatment system would be better suited to relatively small waste flow rates, unlike other treatment methods (e.g., anaerobic digestion) which typically require large volume to achieve economic viability.

A matrix of uranium bearing wastes (sludge, incineration ashes) bonds uranium tightly, and some wastes (narrow pipes, filters, etc.) have complicated shapes. This research was intended to achieve the assumed clearance level (0.3Bq/g) and to reduce the amount of secondary wastes. One of the uranium decontamination processes is the fluorination decontamination process in which CIF3 is used as a decontamination agent to fluorinate uranium bearing wastes to gaseous UF6 which can be recovered by cold or chemical trapping. The research test variables were decontamination temperature, decontamination temperature history and decontamination period. Filters and the main sludge could be decontaminated below the assumed clearance level when treated at 500 °C for 3 hours.

This study aims to access information about how college students collectively build action schemes in structural molecular level. The research had two situations presented to six students and Bachelor Degree in Chemistry from the Federal University of ABC involving content on Liquid Chromatography. The speeches of students organized in groups were recorded in audiovisual and subjected to Textual Analysis Discourse and grounded in the theory of Conceptual Fields (Vergnaud, 1996). The results were assessed, evidence of the collective construction of a scheme characterized by relevant conceptual relationships at the molecular structural field, but incomplete. Key words: theory of conceptual fields, collective schemes, chemical bonds.

The increase in patients suffering from ‘lifestyle diseases such as coronary heart disease, atherosclerosis, diabetes and gout has been associated with the amount and nature of fats in our diets. In many of these diseases, macrophages and their role in lipid metabolism greatly impacts the development and severity of the disease. Fatty acids, which are a sub-class of lipids, have many different types depending on the number of carbon atoms and the presence of carbon double bonds (i.e. saturated and unsaturated fatty acids). The chemical properties of each fatty acid depend on the number of carbon atoms and degree of saturation. Therefore, it is important to investigate how macrophages metabolize these different types of fatty acids. In this research, we focus on the distribution and the uptake of four fatty acids: palmitic acid, stearic acid, oleic acid, and linoleic acid, shown in Table 1.

A large number of Xinjiang Zhundong coal was found in China. Its high content of alkali metals can cause serious fouling/slagging problems which may lead to economic losses. It is significant to control the release of alkali metals from Zhundong coal during the combustion. Si-Al additives are used to capture Na released from the Zhundong coal. In this work, a combination of experimental research and quantum chemical calculation was used to study the effect of coal ash on the capture of alkali metal in Zhundong high alkali Coal and the related mineral evolution mechanism during melting processes. The experiments were done with Zhundong coal/coal ash mixtures at 900–1200°C. The behavior mechanism of coal ash capturing alkali metals was analyzed from the perspective of mineral microstructure features by using XRD, ICP and quantum chemical calculation methods. The results show that during the process of combustions, complex chemical reactions occur among minerals after sodium is released from the coal and captured by the coal ash. The coal ash’s ability to capture sodium in Zhundong high alkali coal rises firstly, and then gradually decreases with the rise of temperature. It shows the best capture performance for sodium at 1000∼1100°C. The maximum efficiency of sodium absorption can reach to 50.6%. The coal ash shows a rather high efficiency compared with other additives. Furthermore, metals in Zhundong coal have opposite directions of migration. The Na, K, Al, Ca, and Mg migrated to the coal ash far away from the reaction interface, and the Fe and Mn were moved to the coal from the reaction interface. The original minerals of Zhundong coal mainly include calcium sulfate hydrate, quartz and kaolinite. Investigating the capture mechanism, it indicates that O (26) and O (22) in kaolinite have electrophilic reaction with Na+ and K+ easily, which would promote the rupture of aluminum-oxygen bonds. The O2- of alkali metal or alkaline earth metal oxide would easily have nucleophilic reaction with Si (6) and Si (8) and prompt the rupture of bridging oxygen bonds (Si-O-Si). Kaolinite would be transformed into some other minerals that contains Na+ or K+ which have trend to form eutectics or evaporate into the flue gas easily, the degree of fouling and slagging on heating surface can be reduced based on these two most easily reaction paths.

We have previously reported the ability to produce permanent refractive-index gratings in rare earth-doped glasses through the creation of laser-induced local structural changes and have shown how thermal lensing affects the grating properties. We present here the extension of this research to the investigation of the effects of glass structure and composition on thermal lensing and on the ability to produce permanent gratings. New types of lithium borate, lead and magnesium silicates and germanates, and a lead phosphate glass were investigated. The results of four-wave mixing experiments show that the grating scattering efficiency is strongly dependent on the strength of the chemical bonds and the charge to radius ratio of the glass components. The thermal lensing properties of these materials under 7-ns pulsed excitation at 457nm can be attributed to the molecular polarizibility of their components. They are also dependent on lead concentration and are stronger in the silicates and germanates, having continuous random network structures, compared to the phosphates and borates with more constrained chain- and ring-type structures, respectively. A model is presented to interpret the results of thermal lensing experiments.

Fiber-reinforced polymer composites are attractive structural materials due to their high specific strength/stiffness and excellent corrosion resistance. However, the lack of through-thickness reinforcement in laminated composites creates inherent susceptibility to fiber-matrix debonding, i.e., interlaminar delamination. This internal damage mode has proven difficult to detect and nearly impossible to repair via conventional methods, and therefore, remains a significant factor limiting the reliability of composite laminates in lightweight structures. Thus, novel approaches for mitigation (e.g., self-healing) of this incessant damage mode are of tremendous interest. Self-healing strategies involving sequestration of reactive liquids, i.e. microcapsule and microvascular systems, show promise for the extending service- life of laminated composites. However, limited heal cycles, long reaction times (hours/days), and variable stability of chemical agents under changing environmental conditions remain formidable research challenges. Intrinsic self- healing approaches that utilize reversible bonds in the host material circumvent many of these limitations and offer the potential for unlimited heal cycles. Here we detail the development of an intrinsic self-healing woven composite laminate based on thermally-induced dynamic bond re-association of 3D-printed polymer interlayers. In contrast to prior work, self-repair of the laminate occurs in situ and below the glass-transition temperature of the epoxy matrix, and maintains >85% of the elastic modulus during healing. This new platform has been deployed in both glass and carbon-fiber composites, demonstrating application versatility. Remarkably, up to 20 rapid (minute-scale) self-healing cycles have been achieved with healing efficiencies hovering 100% of the interlayer toughened (4-5x) composite laminate. This latest self-healing advancement exhibits unprecedented potential for perpetual in-service repair along with material multi-functionality (e.g., deicing ability) to meet modern application demands.

Polyurea is an elastomer that has been intensively researched due to its excellent thermal and mechanical properties. Polyurea based composite material has recently become a research interest to further explore what this polymer has to offer. In order to better understand the overall static or dynamic mechanical properties of the polyurea based composites, how to tailor and characterize the polyurea-filler interface has become a crucial problem. This study focuses on one of the filler materials, glass. Three types of polyurea-glass interfaces are studied by using silane reagents that have similar molecular structures but with different end functional groups to modify the glass surfaces. Accordingly, bonds with different strengths are formed between the glass and the polyurea through the different chemical character of the reagent molecules. The polyurea-glass interfacial properties are tested by the single-fiber fragmentation, which is a widely used method to test the shear properties of the interface between the fiber and the polymer. Single-fiber fragmentation samples are fabricated by casting a single glass fiber along the axial direction of the dogbone-shaped polyurea tension test sample. Tension tests are conducted and the continuous photoelastic videos are taken to observe the single fiber fragmentation process until the fragmentation reaches its saturation state. Meanwhile, stress-strain data are recorded. By analyzing the single-fiber fragmentation data, the polyurea-glass interfacial shear strengths are calculated. The observation of the debonding zones at the interface is used to find the approximate models for the interfacial shear adhesion of polyurea-glass interfaces for different reagents, hence proving the potential for tailoring of the interfacial strength using surface treatment.

The original objectives of the approved proposal included: 1. Establishment of the biosynthetic pathways for pheromone production using labeled precursors and GC-MS. 2. The elucidation of a circadian regulation of key enzymes in the biosynthetic pathway. 3. The identification, characterization and confirmation of functional expression of the delta-desaturases. 4. The identification of gene regulatory processes involved in the expression of the key enzymes in the biosynthetic pathway. Background to the topic: Moths constitute one of the major groups of pest insects in agriculture and their reproductive behavior is dependent on chemical communication. Sex-pheromone blends are utilized by a variety of moth species to attract conspecific mates. The sex pheromones used are commonly composed of blends of aliphatic molecules that vary in chain length, geometry, degree and position of double bonds and functional groups. They are formed by various actions of specific delta-desaturases to which chain shortening, elongation, reduction, acetylation, and oxidation of a common fatty acyl precursor is coupled. In most of the moth species sex-pheromone biosynthesis is under circadian control by the neurohormone, PBAN (pheromone-biosynthesis-activating neuropeptide). The development of specific and safe insect control strategies utilizing pheromone systems depends on a clear knowledge of the molecular mechanisms involved. In this proposal we aimed at identifying and characterizing specific desaturases involved in the biosynthetic pathway of two moth pest-speciesof stored products, P. interpunctella and S. cerealella, and to elucidate the regulation of the enzymes involved in pheromone biosynthesis. Due to technical difficulties the second stored product pest was excluded from the study at an early phase of the research project. Major conclusions: Within the framework of the planned objectives we confirmed the pheromone biosynthetic pathway of P. interpunctella and H. armigera by using labeled precursor molecules. In addition, in conjunction with various inhibitors we determined the PBAN-stimulated rate-limiting step for these biosynthetic pathways. We thereby present conclusive evidence that the enzyme Acetyl Coenzyme A Carboxylase is activated as a result of PBAN stimulation. We also found that P. interpunctella produce the main pheromone component Z9, E12 Tetradecenyl acetate through the action of a D11 desaturase working on the 16:Acid precursor. This is evidenced by the high amount of incorporation of ²H-labeled 16:Acid into pheromone when compared to the incorporation of ²H-labeled 14:Acid. However, in contrast to reports on other moth species, P. interpunctella is also capable of utilizing the 14:Acid precursor, although to a much lesser extent than the 16:Acid precursor. Despite the discovery of nine different desaturase gene transcripts in this species, from the present study it is evident that although PCR detected all nine gene transcripts, specific to female pheromone glands, only two are highly expressed whereas the other 7 are expressed at levels of at least 10⁵ fold lower showing very low abundance. These two genes correspond to D11-like desaturases strengthening the hypothesis that the main biosynthetic pathway involves a D11 desaturase.