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Artykuły w czasopismach na temat „Industrial Chemistry - Computational Study - Molecules and Processes”

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Data publikacji: 7 września 2023

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1

Oyewola, David Opeoluwa, Emmanuel Gbenga Dada, Onyeka Emebo, and Olugbenga Oluseun Oluwagbemi. "Using Deep 1D Convolutional Grated Recurrent Unit Neural Network to Optimize Quantum Molecular Properties and Predict Intramolecular Coupling Constants of Molecules of Potential Health Medications and Other Generic Molecules." Applied Sciences 12, no. 14 (2022): 7228. http://dx.doi.org/10.3390/app12147228.

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A molecule is the smallest particle in a chemical element or compound that possesses the element or compound’s chemical characteristics. There are numerous challenges associated with the development of molecular simulations of fluid characteristics for industrial purposes. Fluid characteristics for industrial purposes find applications in the development of various liquid household products, such as liquid detergents, drinks, beverages, and liquid health medications, amongst others. Predicting the molecular properties of liquid pharmaceuticals or therapies to address health concerns is one of

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Lanero, Francesco, Bianca Maria Bresolin, Anna Scettri, et al. "Activation of Vegetable Oils by Reaction with Maleic Anhydride as a Renewable Source in Chemical Processes: New Experimental and Computational NMR Evidence." Molecules 27, no. 23 (2022): 8142. http://dx.doi.org/10.3390/molecules27238142.

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Vegetable oils are bio−based and sustainable starting materials that can be used to develop chemicals for industrial processes. In this study, the functionalization of three vegetable oils (grape, hemp, and linseed) with maleic anhydride was carried out either by conventional heating or microwave activation to obtain products that, after further reactions, can enhance the water dispersion of oils for industrial applications. To identify the most abundant derivatives formed, trans-3-octene, methyl oleate, and ethyl linoleate were reacted as reference systems. A detailed NMR study, supported by

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Ang, Dale L., Mubasher Zahir Hoque, Md Abir Hossain, et al. "Computational Analysis of Thermal Adaptation in Extremophilic Chitinases: The Achilles’ Heel in Protein Structure and Industrial Utilization." Molecules 26, no. 3 (2021): 707. http://dx.doi.org/10.3390/molecules26030707.

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Understanding protein stability is critical for the application of enzymes in biotechnological processes. The structural basis for the stability of thermally adapted chitinases has not yet been examined. In this study, the amino acid sequences and X-ray structures of psychrophilic, mesophilic, and hyperthermophilic chitinases were analyzed using computational and molecular dynamics (MD) simulation methods. From the findings, the key features associated with higher stability in mesophilic and thermophilic chitinases were fewer and/or shorter loops, oligomerization, and less flexible surface reg

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Cruz, Guillermo, Javier Acosta, Jose Miguel Mancheño, Jon Del Arco, and Jesús Fernández-Lucas. "Rational Design of a Thermostable 2′-Deoxyribosyltransferase for Nelarabine Production by Prediction of Disulfide Bond Engineering Sites." International Journal of Molecular Sciences 23, no. 19 (2022): 11806. http://dx.doi.org/10.3390/ijms231911806.

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One of the major drawbacks of the industrial implementation of enzymatic processes is the low operational stability of the enzymes under tough industrial conditions. In this respect, the use of thermostable enzymes in the industry is gaining ground during the last decades. Herein, we report a structure-guided approach for the development of novel and thermostable 2′-deoxyribosyltransferases (NDTs) based on the computational design of disulfide bonds on hot spot positions. To this end, a small library of NDT variants from Lactobacillus delbrueckii (LdNDT) with introduced cysteine pairs was crea

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Pilon, Alan Cesar, Marcelo Del Grande, Maíra R. S. Silvério, et al. "Combination of GC-MS Molecular Networking and Larvicidal Effect against Aedes aegypti for the Discovery of Bioactive Substances in Commercial Essential Oils." Molecules 27, no. 5 (2022): 1588. http://dx.doi.org/10.3390/molecules27051588.

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Dengue is a neglected disease, present mainly in tropical countries, with more than 5.2 million cases reported in 2019. Vector control remains the most effective protective measure against dengue and other arboviruses. Synthetic insecticides based on organophosphates, pyrethroids, carbamates, neonicotinoids and oxadiazines are unattractive due to their high degree of toxicity to humans, animals and the environment. Conversely, natural-product-based larvicides/insecticides, such as essential oils, present high efficiency, low environmental toxicity and can be easily scaled up for industrial pro

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Toghan, Arafat, Ahmed Fawzy, Areej Al Bahir, et al. "Computational Foretelling and Experimental Implementation of the Performance of Polyacrylic Acid and Polyacrylamide Polymers as Eco-Friendly Corrosion Inhibitors for Copper in Nitric Acid." Polymers 14, no. 22 (2022): 4802. http://dx.doi.org/10.3390/polym14224802.

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Copper is primarily used in many industrial processes, but like many other metals, it suffers from corrosion damage. Polymers are not only one of the effective corrosion inhibitors but also are environmentally friendly agents in doing so. Hence, in this paper, the efficacy of two polyelectrolyte polymers, namely poly(acrylic acid) (PAA) and polyacrylamide (PAM), as corrosion inhibitors for copper in molar nitric acid medium was explored. Chemical, electrochemical, and microscopic tools were employed in this investigation. The weight-loss study revealed that the computed inhibition efficiencies

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Villalba-Diez, Javier, and Xiaochen Zheng. "Quantum Strategic Organizational Design: Alignment in Industry 4.0 Complex-Networked Cyber-Physical Lean Management Systems." Sensors 20, no. 20 (2020): 5856. http://dx.doi.org/10.3390/s20205856.

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The strategic design of organizations in an environment where complexity is constantly increasing, as in the cyber-physical systems typical of Industry 4.0, is a process full of uncertainties. Leaders are forced to make decisions that affect other organizational units without being sure that their decisions are the right ones. Previously to this work, genetic algorithms were able to calculate the state of alignment of industrial processes that were measured through certain key performance indicators (KPIs) to ensure that the leaders of the Industry 4.0 make decisions that are aligned with the

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Hu, Youxi, Chao Liu, Ming Zhang, Yu Jia, and Yuchun Xu. "A Novel Simulated Annealing-Based Hyper-Heuristic Algorithm for Stochastic Parallel Disassembly Line Balancing in Smart Remanufacturing." Sensors 23, no. 3 (2023): 1652. http://dx.doi.org/10.3390/s23031652.

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Remanufacturing prolongs the life cycle and increases the residual value of various end-of-life (EoL) products. As an inevitable process in remanufacturing, disassembly plays an essential role in retrieving the high-value and useable components of EoL products. To disassemble massive quantities and multi-types of EoL products, disassembly lines are introduced to improve the cost-effectiveness and efficiency of the disassembly processes. In this context, disassembly line balancing problem (DLBP) becomes a critical challenge that determines the overall performance of disassembly lines. Currently

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Andrade, Ana, Kennedy Lopes, Bernardo Lima, and André Maitelli. "Development of a Methodology Using Artificial Neural Network in the Detection and Diagnosis of Faults for Pneumatic Control Valves." Sensors 21, no. 3 (2021): 853. http://dx.doi.org/10.3390/s21030853.

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To satisfy the market, competition in the industrial sector aims for productivity and safety in industrial plant control systems. The appearance of a fault can compromise the system’s proper functioning process. Therefore, Fault Detection and Diagnosis (FDD) methods contribute to avoiding any undesired events, as there are techniques and methods that study the detection, isolation, identification and, consequently, fault diagnosis. In this work, a new methodology that uses faults emulation to obtain parameters similar to the Development and Application of Methods for Diagnosis of Actuators in

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Marinov, Marin B., Nikolay Nikolov, Slav Dimitrov, Todor Todorov, Yana Stoyanova, and Georgi T. Nikolov. "Linear Interval Approximation for Smart Sensors and IoT Devices." Sensors 22, no. 3 (2022): 949. http://dx.doi.org/10.3390/s22030949.

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In this work, we introduce and use an innovative approach for adaptive piecewise linear interval approximation of sensor characteristics, which are differentiable functions. The aim is to obtain a discreet type of inverse sensor characteristic, with a predefined maximum approximation error, with minimization of the number of points defining the characteristic, which in turn is related to the possibilities for using microcontrollers with limited energy and memory resources. In this context, the results from the study indicate that to overcome the problems arising from the resource constraints o

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Yang, Bo, Ni Yang, Dan Zhao, et al. "Numerical Simulation of a Simplified Reaction Model for the Growth of Graphene via Chemical Vapor Deposition in Vertical Rotating Disk Reactor." Coatings 13, no. 7 (2023): 1184. http://dx.doi.org/10.3390/coatings13071184.

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The process of graphene growth by CVD involves a series of complex gas-phase surface chemical reactions, which generally go through three processes, including gas phase decomposition, surface chemical reaction, and gas phase diffusion. The complexity of the CVD process for growing graphene is that it involves not only chemical reactions but also mass, momentum, and energy transfer. To solve these problems, the method of numerical simulation combined with the reactor structure optimization model provides a good tool for industrial production and theoretical research to explore the influencing f

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Chesnut, D. B. "Localization function study of excitation processes in a set of small isoelectronic molecules." Journal of Computational Chemistry 22, no. 14 (2001): 1702–11. http://dx.doi.org/10.1002/jcc.1125.

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Budziak, Iwona, Marta Arczewska, and Daniel M. Kamiński. "Structure and Physical Properties of Cardamonin: A Spectroscopic and Computational Approach." Molecules 25, no. 18 (2020): 4070. http://dx.doi.org/10.3390/molecules25184070.

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This is the first study of the crystal structure of cardamonin (CA) confirmed using single-crystal XRD analysis. In the crystal lattice of CA, two symmetry independent molecules are linked by hydrogen bonds within the layers and by the π···π stacking interactions in the columns which lead to the occurrence of two types of conformations among the CA molecules in the crystal structure. To better understand the stability of these arrangements in both crystals and the gaseous phase, seven different CA dimers were theoretically calculated. The molecular structures were optimized using density funct

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Moreno, Miquel, José M. Lluch, and Ricard Gelabert. "On the Computational Design of Azobenzene-Based Multi-State Photoswitches." International Journal of Molecular Sciences 23, no. 15 (2022): 8690. http://dx.doi.org/10.3390/ijms23158690.

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In order to theoretically design multi-state photoswitches with specific properties, an exhaustive computational study is first carried out for an azobenzene dimer that has been recently synthesized and experimentally studied. This study allows for a full comprehension of the factors that govern the photoactivated isomerization processes of these molecules so to provide a conceptual/computational protocol that can be applied to generic multi-state photoswitches. From this knowledge a new dimer with a similar chemical design is designed and also fully characterized. Our theoretical calculations

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Abe, Shigeaki, Yoshinori Nagoya, Fumio Watari, and Hiroto Tachikawa. "Evaporation processes of water molecules from graphene edge: DFT and MD study." Computational Materials Science 50, no. 9 (2011): 2640–43. http://dx.doi.org/10.1016/j.commatsci.2011.04.009.

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Williams, David, and Serena Viti. "Modelling interstellar physics and chemistry: implications for surface and solid-state processes." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 371, no. 1994 (2013): 20110587. http://dx.doi.org/10.1098/rsta.2011.0587.

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We discuss several types of regions in the interstellar medium of the Milky Way and other galaxies in which the chemistry appears to be influenced or dominated by surface and solid-state processes occurring on or in interstellar dust grains. For some of these processes, for example, the formation of H 2 molecules, detailed experimental and theoretical approaches have provided excellent fundamental data for incorporation into astrochemical models. In other cases, there is an astrochemical requirement for much more laboratory and computational study, and we highlight these needs in our descripti

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Lungu, Claudiu N., Violeta Mangalagiu, Ionel I. Mangalagiu, and Mihaela C. Mehedinti. "Benzoquinoline Chemical Space: A Helpful Approach in Antibacterial and Anticancer Drug Design." Molecules 28, no. 3 (2023): 1069. http://dx.doi.org/10.3390/molecules28031069.

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Benzoquinolines are used in many drug design projects as starting molecules subject to derivatization. This computational study aims to characterize e benzoquinone drug space to ease future drug design processes based on these molecules. The drug space is composed of all benzoquinones, which are active on topoisomerase II and ATP synthase. Topological, chemical, and bioactivity spaces are explored using computational methodologies based on virtual screening and scaffold hopping and molecular docking, respectively. Topological space is a geometrical space in which the elements composing it can

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Cheng, Yu, Si Da Ling, Yuhao Geng, Yundong Wang, and Jianhong Xu. "Microfluidic synthesis of quantum dots and their applications in bio-sensing and bio-imaging." Nanoscale Advances 3, no. 8 (2021): 2180–95. http://dx.doi.org/10.1039/d0na00933d.

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Biosensing and bioimaging of organisms or molecules allows for the study of physiological processes or the diagnosis of diseases. QDs are promising optical detectors and microfluidic technology is one promising path for their industrial production.

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Gimenez-Dejoz, Joan, Katsuhiko Tsunoda, Yasuo Fukushima та Keiji Numata. "Computational study of the interaction between natural rubber α-terminal groups and l-quebrachitol, one of the major components of natural rubber". Polymer Journal 54, № 2 (2021): 229–33. http://dx.doi.org/10.1038/s41428-021-00569-w.

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AbstractNatural rubber is a biomaterial with unique physical and chemical features that are indispensable for many industrial applications. It is widely accepted that the α-terminal groups of its biopolymer molecules play a critical role in its exceptional characteristics. Herein, we used molecular dynamics to model recently structurally defined α-terminal groups and their interaction with l-quebrachitol, which is the second most common compound found in natural rubber particles.

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Wan, Jing, Yang Li, Jared Benson, et al. "Dynamic processes in transient phases during self-assembly of organic semiconductor thin films." Molecular Systems Design & Engineering 7, no. 1 (2022): 34–43. http://dx.doi.org/10.1039/d1me00078k.

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Crystallization of organic semiconductor small molecules from solution proceeds in multiple steps. This study describes how asymmetric molecules lead to long-lived transient phases and their impact on carrier mobility for electronic devices.

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Abplanalp, Matthew J., Samer Gozem, Anna I. Krylov, Christopher N. Shingledecker, Eric Herbst, and Ralf I. Kaiser. "A study of interstellar aldehydes and enols as tracers of a cosmic ray-driven nonequilibrium synthesis of complex organic molecules." Proceedings of the National Academy of Sciences 113, no. 28 (2016): 7727–32. http://dx.doi.org/10.1073/pnas.1604426113.

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Complex organic molecules such as sugars and amides are ubiquitous in star- and planet-forming regions, but their formation mechanisms have remained largely elusive until now. Here we show in a combined experimental, computational, and astrochemical modeling study that interstellar aldehydes and enols like acetaldehyde (CH3CHO) and vinyl alcohol (C2H3OH) act as key tracers of a cosmic-ray-driven nonequilibrium chemistry leading to complex organics even deep within low-temperature interstellar ices at 10 K. Our findings challenge conventional wisdom and define a hitherto poorly characterized re

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Chen, Ke-Wei, Yun-Dong Wu, and Tian-Yu Sun. "Critical Computational Evidence Regarding the Long-Standing Controversy over the Main Electrophilic Species in Hypochlorous Acid Solution." Molecules 27, no. 6 (2022): 1843. http://dx.doi.org/10.3390/molecules27061843.

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Although hypochlorous acid (HOCl) solution has become a popular electrophilic reagent for industrial uses, the question of which molecule (HOCl or Cl2) undergoes electrophilic addition with olefins remains a controversial issue in some literature and textbooks, and this problem has been largely underexplored in theoretical studies. In this work, we computationally studied the electrophilic addition mechanism of olefins using three experimentally predicted effective electrophilic chlorinating agents, i.e., HOCl, Cl2, and Cl2O molecules. Our results demonstrate that Cl2 and Cl2O are the main ele

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Roman, Claudia, Miguel Angel Delgado, Liliana Lazar, and Moises Garcia-Morales. "Computational design applied to equilibrium-staged and rate-based absorption processes." Revista de Chimie 71, no. 7 (2020): 88–96. http://dx.doi.org/10.37358/rc.20.7.8228.

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Simulators are of great interest in Chemical Engineering because they facilitate process optimization and help evaluate different solutions through the so-called �what-if� approach. They include the most advanced thermodynamical models and complete libraries for the calculation of physicochemical properties and estimation of phase equilibria data which are successfully integrated in the process design. Moreover, simulators allow addressing both stationary and batch operations. For this reason, their use in the design of Industrial Chemistry processes has gained much acceptance in the last deca

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Shafranyosh, M., and D. Kish. "Processes of formation of positive ions at the electron - thymine molecule interactions." Bulletin of Taras Shevchenko National University of Kyiv. Series: Physics and Mathematics, no. 2 (2019): 104–7. http://dx.doi.org/10.17721/1812-5409.2019/2.14.

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The work is aimed to solve the key problems of modern biophysics related to the study of fundamental mechanisms of interaction of ionizing radiation on living cells and stability of biological systems to its influence. The obtained data and their generalizations create a basis for understanding the interaction mechanisms and stability of biological systems to its influence. Investigation is aimed on the obtaining the new priority data about the characteristics of the life important biological molecules, establishing the mechanisms and features of dissociative capture, excitation and ionization

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Comito, Marziale, Riccardo Monguzzi, Silvia Tagliapietra, Giovanni Palmisano, and Giancarlo Cravotto. "Towards Antibiotic Synthesis in Continuous-Flow Processes." Molecules 28, no. 3 (2023): 1421. http://dx.doi.org/10.3390/molecules28031421.

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Continuous-flow chemistry has become a mainstream process and a notable trend among emerging technologies for drug synthesis. It is routinely used in academic and industrial laboratories to generate a wide variety of molecules and building blocks. The advantages it provides, in terms of safety, speed, cost efficiency and small-equipment footprint compared to analog batch processes, have been known for some time. What has become even more important in recent years is its compliance with the quality objectives that are required by drug-development protocols that integrate inline analysis and pur

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Lichołai, Sabina, Dorota Studzińska, Hanna Plutecka, Tomasz Gubała, and Marek Sanak. "Comprehensive Analysis of Circular RNAs in Endothelial Cells." International Journal of Molecular Sciences 24, no. 12 (2023): 10025. http://dx.doi.org/10.3390/ijms241210025.

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Non-coding RNAs constitute a heterogeneous group of molecules that lack the ability to encode proteins but retain the potential ability to influence cellular processes through a regulatory mechanism. Of these proteins, microRNAs, long non-coding RNAs, and more recently, circular RNAs have been the most extensively described. However, it is not entirely clear how these molecules interact with each other. For circular RNAs, the basics of their biogenesis and properties are also lacking. Therefore, in this study we performed a comprehensive analysis of circular RNAs in relation to endothelial cel

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Wang, Hangyao, Heather A. G. Stern, Debashis Chakraborty, et al. "Computational Study of Surface Deposition and Gas Phase Powder Formation during Spinel Chemical Vapor Deposition Processes." Industrial & Engineering Chemistry Research 52, no. 44 (2013): 15270–80. http://dx.doi.org/10.1021/ie400502u.

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Wang, Linzhu, Junqi Li, Shufeng Yang, et al. "Industrial experiment study on inclusion evolution in 95CrMo Steel." Metallurgical Research & Technology 116, no. 5 (2019): 518. http://dx.doi.org/10.1051/metal/2019015.

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In order to clarify the evolution mechanism of inclusions in 95CrMo, the industrial experiments were conducted. The composition, morphology and size of inclusions during refining and solidifying processes were analyzed by SEM-EDS detection and thermodynamic calculations. The inclusion evolution during refining process in molten 95CrMo steel can be concluded as: Al2O3 → Al2O3-MgO-CaO/CaS → Al2O3-MgO-SiO2-CaO-CaS, which is affected by slag-metal reaction and corrosion of refractory. The change of inclusion size during refining was analyzed based on their collision and floatation behavior. The co

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Bartolomé, Alejandra, Gema Rodríguez-Moro, Juan-Luis Fuentes, et al. "Biodegradation of a Complex Phenolic Industrial Stream by Bacterial Strains Isolated from Industrial Wastewaters." Processes 9, no. 11 (2021): 1964. http://dx.doi.org/10.3390/pr9111964.

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Molecular and metabolomic tools were used to design and understand the biodegradation of phenolic compounds in real industrial streams. Bacterial species were isolated from an industrial wastewater treatment plant of a phenol production factory and identified using molecular techniques. Next, the biodegradation potential of the most promising strains was analyzed in the presence of a phenolic industrial by-product containing phenol, alfa-methylstyrene, acetophenone, 2-cumylphenol, and 4-cumylphenol. A bacterial consortium comprising Pseudomonas and Alcaligenes species was assessed for its abil

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Barone, Vincenzo, and Cristina Puzzarini. "Looking for the bricks of the life in the interstellar medium: The fascinating world of astrochemistry." EPJ Web of Conferences 246 (2020): 00021. http://dx.doi.org/10.1051/epjconf/202024600021.

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The discovery in the interstellar medium of molecules showing a certain degree of complexity, and in particular those with a prebiotic character, has attracted great interest. A complex chemistry takes place in space, but the processes that lead to the production of molecular species are a matter of intense discussion, the knowledge still being at a rather primitive stage. Debate on the origins of interstellar molecules has been further stimulated by the identification of biomolecular building blocks, such as nucleobases and amino acids, in meteorites and comets. Since many of the molecules fo

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MEI, YE, and JOHN Z. H. ZHANG. "NUMERICAL STABILITIES IN FITTING ATOMIC CHARGES TO ELECTRIC FIELD AND ELECTROSTATIC POTENTIAL." Journal of Theoretical and Computational Chemistry 08, no. 05 (2009): 925–42. http://dx.doi.org/10.1142/s0219633609005295.

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It is known that electrostatic potential (ESP) derived atomic charges for molecular systems suffer from rank deficiency in least-square fitting. In this paper, we studied numerical properties of atomic charges by fitting to ESP and electric field (EF) for a series of molecular systems, ranging from small molecules to peptides. Our study shows that although atomic charges of certain atoms in a molecule may differ a lot resulting from different fitting schemes, the effect on some observed physical properties of the molecules, such as solvation free energy and radial distributions of the solvent,

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Ončák, Milan, Rebecca Meißner, Eugene Arthur-Baidoo, et al. "Ring Formation and Hydration Effects in Electron Attachment to Misonidazole." International Journal of Molecular Sciences 20, no. 18 (2019): 4383. http://dx.doi.org/10.3390/ijms20184383.

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We study the reactivity of misonidazole with low-energy electrons in a water environment combining experiment and theoretical modelling. The environment is modelled by sequential hydration of misonidazole clusters in vacuum. The well-defined experimental conditions enable computational modeling of the observed reactions. While the NO 2 − dissociative electron attachment channel is suppressed, as also observed previously for other molecules, the OH − channel remains open. Such behavior is enabled by the high hydration energy of OH − and ring formation in the neutral radical co-fragment. These o

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Stefaniu, Amalia, and Lucia Camelia Pirvu. "In Silico Study Approach on a Series of 50 Polyphenolic Compounds in Plants; A Comparison on the Bioavailability and Bioactivity Data." Molecules 27, no. 4 (2022): 1413. http://dx.doi.org/10.3390/molecules27041413.

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Fifty (50) phytocompounds from several subclasses of polyphenols, chosen based on their abundance in the plant world, were analyzed through density functional methods, using computational tools to evaluate their oral availability and particular bioactivity on several cell modulators; key descriptors and molecular features related to the electron density and electrostatic potential for the lowest energy conformers of the investigated molecules were computed. An analysis of the bioactivity scores towards six cell modulators (GPCR ligand, ion channel modulator, kinase inhibitor, nuclear receptor

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Ahmed, Aftab, Sajid-ur Rehman, Syeda Abida Ejaz, et al. "Exploring 2-Tetradecanoylimino-3-aryl-4-methyl-1,3-thiazolines Derivatives as Alkaline Phosphatase Inhibitors: Biochemical Evaluation and Computational Analysis." Molecules 27, no. 19 (2022): 6766. http://dx.doi.org/10.3390/molecules27196766.

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The current study focused on the laboratory approach in conjunction with computational methods for the synthesis and bioactivity assessment of unique 2-tetradecanoylimino-3-aryl-4-methyl-1,3-thiazolines (2a–2k). Processes included cyclizing 1-aroyl-3-arylthioureas with propan-2-one in the presence of trimethylamine and bromine. By using spectroscopic techniques and elemental analyses, structures were elucidated. To assess the electronic properties, density functional theory (DFT) calculations were made, while binding interactions of synthesized derivatives were studied by the molecular docking

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LI, XIN, and ZHONG-ZHI YANG. "AN AB INITIO STUDY OF PROTON-TRANSFER REACTION IN Be2+(H2O)n AND THE SPATIAL CHANGING FEATURE IN THE FORMATION PROCESS OF HYDROXIDE." Journal of Theoretical and Computational Chemistry 05, no. 01 (2006): 75–85. http://dx.doi.org/10.1142/s0219633606002064.

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The proton-transfer reaction in Be 2+( H 2 O )n is investigated by an ab initio calculation. With an increasing number of water molecules, there are different formation processes of hydroxide, and the reaction barrier is dependent on the cluster size n. By MELD ab initio program and own-coding programs, we have calculated the potential acting on an electron within a molecule, and have investigated the changing of spatial appearance for the formation process of hydroxide, by the molecular intrinsic characteristic contour defined in terms of the classical turning point of electron movement.

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Schmidt, Martin, Stefan Zahn, Florian Gehlhaar, et al. "Radiation-Induced Graft Immobilization (RIGI): Covalent Binding of Non-Vinyl Compounds on Polymer Membranes." Polymers 13, no. 11 (2021): 1849. http://dx.doi.org/10.3390/polym13111849.

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Radiation-induced graft immobilization (RIGI) is a novel method for the covalent binding of substances on polymeric materials without the use of additional chemicals. In contrast to the well-known radiation-induced graft polymerization (RIGP), RIGI can use non-vinyl compounds such as small and large functional molecules, hydrophilic polymers, or even enzymes. In a one-step electron-beam-based process, immobilization can be performed in a clean, fast, and continuous operation mode, as required for industrial applications. This study proposes a reaction mechanism using polyvinylidene fluoride (P

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Trebuna, Peter, Miriam Pekarcikova, Richard Duda, and Tomas Svantner. "Virtual Reality in Discrete Event Simulation for Production–Assembly Processes." Applied Sciences 13, no. 9 (2023): 5469. http://dx.doi.org/10.3390/app13095469.

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The connection of simulation models with virtual reality (VR) technology is of great importance in implementing Industry 4.0 in industrial practice. The article deals with the use of virtual reality in discrete event simulation (DES) using the Tecnomatix Plant Simulation software to visualize, analyze and optimize the modelled production–assembly process. The importance of virtual reality is evident in the academic sphere in connection with interactive teaching and its use for industrial practice. The article presents a case study focused on creating a virtual environment and optimizing the pr

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Salamonowicz, Zdzislaw, Andrzej Krauze, Malgorzata Majder-Lopatka, Anna Dmochowska, Aleksandra Piechota-Polanczyk, and Andrzej Polanczyk. "Numerical Reconstruction of Hazardous Zones after the Release of Flammable Gases during Industrial Processes." Processes 9, no. 2 (2021): 307. http://dx.doi.org/10.3390/pr9020307.

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The storage of large numbers of batteries and accumulators is associated with an increased risk of their ignition, which results in the release of significant amounts of hydrogen into the environment. The aim of the study was to reconstruct hazardous zones after hydrogen and liquefied propane–butane (reference gas) release for different industrial processes with the use of numerical methods. Two numerical tools (Fire Dynamics Simulator and Ansys software) were applied for the three-dimensional reconstruction of flammable gas release. Propane–butane was produced from aerosol packages, and hydro

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Kumar, Rupesh, Maged Mostafa Mahmoud, Hanaa M. Tashkandi, et al. "Combinatorial Network of Transcriptional and miRNA Regulation in Colorectal Cancer." International Journal of Molecular Sciences 24, no. 6 (2023): 5356. http://dx.doi.org/10.3390/ijms24065356.

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Colorectal cancer is one of the leading causes of cancer-associated mortality across the worldwide. One of the major challenges in colorectal cancer is the understanding of the regulatory mechanisms of biological molecules. In this study, we aimed to identify novel key molecules in colorectal cancer by using a computational systems biology approach. We constructed the colorectal protein–protein interaction network which followed hierarchical scale-free nature. We identified TP53, CTNBB1, AKT1, EGFR, HRAS, JUN, RHOA, and EGF as bottleneck-hubs. The HRAS showed the largest interacting strength w

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Kim, Hongdeok, Byeonghwa Goh, Sol Lee, Kyujo Lee, and Joonmyung Choi. "Computational Study on Interfacial Interactions between Polymethyl Methacrylate-Based Bone Cement and Hydroxyapatite in Nanoscale." Applied Sciences 11, no. 7 (2021): 2937. http://dx.doi.org/10.3390/app11072937.

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Polymethyl methacrylate (PMMA)-based bone cement (BC) is a key material in joint replacement surgery that transfers external forces from the implant to the bone while allowing their robust binding. To quantitatively evaluate the effect of polymerization on the thermomechanical properties of the BC and on the interaction characteristics with the bone ceramic hydroxyapatite (HAp), molecular dynamics simulations were performed. The mechanical stiffness of the BC material under external loading increased gradually with the crosslinking reaction occurrence, indicating increasing load transfer betwe

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Bukowski, Brandon C., Frerich J. Keil, Peter I. Ravikovitch, German Sastre, Randall Q. Snurr, and Marc-Olivier Coppens. "Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids." Adsorption 27, no. 5 (2021): 683–760. http://dx.doi.org/10.1007/s10450-021-00314-y.

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AbstractNanoporous solids are ubiquitous in chemical, energy, and environmental processes, where controlled transport of molecules through the pores plays a crucial role. They are used as sorbents, chromatographic or membrane materials for separations, and as catalysts and catalyst supports. Defined as materials where confinement effects lead to substantial deviations from bulk diffusion, nanoporous materials include crystalline microporous zeotypes and metal–organic frameworks (MOFs), and a number of semi-crystalline and amorphous mesoporous solids, as well as hierarchically structured materi

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Altin, Ozan, Dagbjørn Skipnes, Torstein Skåra, and Ferruh Erdogdu. "A computational study for the effects of sample movement and cavity geometry in industrial scale continuous microwave systems during heating and thawing processes." Innovative Food Science & Emerging Technologies 77 (May 2022): 102953. http://dx.doi.org/10.1016/j.ifset.2022.102953.

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Caseiro, Catarina, Joana Nunes Ribeiro Dias, Carlos Mendes Godinho de Andrade Fontes та Pedro Bule. "From Cancer Therapy to Winemaking: The Molecular Structure and Applications of β-Glucans and β-1, 3-Glucanases". International Journal of Molecular Sciences 23, № 6 (2022): 3156. http://dx.doi.org/10.3390/ijms23063156.

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β-glucans are a diverse group of polysaccharides composed of β-1,3 or β-(1,3-1,4) linked glucose monomers. They are mainly synthesized by fungi, plants, seaweed and bacteria, where they carry out structural, protective and energy storage roles. Because of their unique physicochemical properties, they have important applications in several industrial, biomedical and biotechnological processes. β-glucans are also major bioactive molecules with marked immunomodulatory and metabolic properties. As such, they have been the focus of many studies attesting to their ability to, among other roles, figh

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RAMALHO, TEODORICO C., ELAINE F. F. DA CUNHA, and RICARDO BICCA DE ALENCASTRO. "THEORETICAL STUDY OF ADIABATIC AND VERTICAL ELECTRON AFFINITY OF RADIOSENSITIZERS IN SOLUTION PART 2: ANALOGUES OF TIRAPAZAMINE." Journal of Theoretical and Computational Chemistry 03, no. 01 (2004): 1–13. http://dx.doi.org/10.1142/s0219633604000866.

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Tirapazamine is a radiosensitizer, whose biological activity is associated to its electron affinity (EA). The electron affinity can be divided in two main processes: Vertical and Adiabatic. In this work, we calculated the EAs of nitroimidazoles (Fig. 2) using HF and DFT methods and evaluated solvent effects (water and carbon tetrachloride) on EAs. For water, we combined the Polarized Continuum Model (PCM) and free energy perturbation (Finite Difference Thermodynamic Integration, FDTI) methods. For carbon tetrachloride, we used the FDTI method. The values of adiabatic EA obtained are in agreeme

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Lo Giudice, Valentina, Immacolata Faraone, Maria Roberta Bruno, et al. "Olive Trees By-Products as Sources of Bioactive and Other Industrially Useful Compounds: A Systematic Review." Molecules 26, no. 16 (2021): 5081. http://dx.doi.org/10.3390/molecules26165081.

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The need to produce an ever-increasing quantity of material products and food resulting from the planet globalization process has contributed to the spread of modern agriculture based on a linear production resulting in the generation of tons of waste. This huge amount of waste is generally accumulated in landfills, causing different environmental problems. Hence, researchers moved on to study the processes used to recover agro-industrial by-products within a circular and sustainable bio-economy concept. A systematic quest on Scopus and PubMed databases was performed to identify the data avail

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Levine, Benjamin G., Michael P. Esch, B. Scott Fales, Dylan T. Hardwick, Wei-Tao Peng, and Yinan Shu. "Conical Intersections at the Nanoscale: Molecular Ideas for Materials." Annual Review of Physical Chemistry 70, no. 1 (2019): 21–43. http://dx.doi.org/10.1146/annurev-physchem-042018-052425.

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The ability to predict and describe nonradiative processes in molecules via the identification and characterization of conical intersections is one of the greatest recent successes of theoretical chemistry. Only recently, however, has this concept been extended to materials science, where nonradiative recombination limits the efficiencies of materials for various optoelectronic applications. In this review, we present recent advances in the theoretical study of conical intersections in semiconductor nanomaterials. After briefly introducing conical intersections, we argue that specific defects

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Burlini, Ilaria, and Gianni Sacchetti. "Secondary Bioactive Metabolites from Plant-Derived Food Byproducts through Ecopharmacognostic Approaches: A Bound Phenolic Case Study." Plants 9, no. 9 (2020): 1060. http://dx.doi.org/10.3390/plants9091060.

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The climate emergency and the risks to biodiversity that the planet is facing nowadays, have made the management of food resources increasingly complex but potentially interesting. According to FAO, one-third of the edible parts of food produced throughout the whole food supply chain gets lost or wasted globally every year. At the same time, demographic growth makes it necessary to change course toward sustainable economic development in order to satisfy market demands. The European Union supported the idea of a Circular Economy from 2015 and arranged annual Action Plans toward a greener, clim

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Meacci, Luca, Gustavo C. Buscaglia, Fernando Mut, Roberto F. Ausas, and Mario Primicerio. "A new two-component approach in modeling red blood cells." Communications in Applied and Industrial Mathematics 11, no. 1 (2020): 55–71. http://dx.doi.org/10.1515/caim-2020-0004.

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Abstract This work consists in the presentation of a computational modelling approach to study normal and pathological behavior of red blood cells in slow transient processes that can not be accompanied by pure particle methods (which require very small time steps). The basic model, inspired by the best models currently available, considers the cytoskeleton as a discrete non-linear elastic structure. The novelty of the proposed work is to couple this skeleton with continuum models instead of the more common discrete models (molecular dynamics, particle methods) of the lipid bilayer. The intera

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Meacci, Luca, Gustavo C. Buscaglia, Fernando Mut, Roberto F. Ausas, and Mario Primicerio. "A new two-component approach in modeling red blood cells." Communications in Applied and Industrial Mathematics 11, no. 1 (2020): 55–71. http://dx.doi.org/10.2478/caim-2020-0004.

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Abstract This work consists in the presentation of a computational modelling approach to study normal and pathological behavior of red blood cells in slow transient processes that can not be accompanied by pure particle methods (which require very small time steps). The basic model, inspired by the best models currently available, considers the cytoskeleton as a discrete non-linear elastic structure. The novelty of the proposed work is to couple this skeleton with continuum models instead of the more common discrete models (molecular dynamics, particle methods) of the lipid bilayer. The intera

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Matica, Mariana, Diana Roman, Vasile Ostafe, and Adriana Isvoran. "Deeper inside the use of chitooligosaccharides in wound healing process: A computational approach." Journal of the Serbian Chemical Society, no. 00 (2022): 81. http://dx.doi.org/10.2298/jsc220702081m.

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Chitooligosaccharides (COs) containing up to 10 monomeric units of Nacetyl D-glucosamine and/or D-glucosamine are water-soluble molecules revealing numerous biological activities and low toxicological profiles. Within this study, a computational approach has been used to predict the involvement of the COs having distinct chemical properties (molecular weight, deacetylation degree and acetylation pattern) in all the four wound healing phases: hemostasis, inflamemation, proliferation and tissue remodeling. There are predictions, for the investigated COs, regarding their molecular targets and the

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