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Articles de revues sur le sujet "Molecular solvents":
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Paul, Lucas, Geradius Deogratias, Daniel M. Shadrack, Celestin N. Mudogo, Kelvin M. Mtei, Revocatus L. Machunda, Andrew S. Paluch et Fidele Ntie-Kang. « A Molecular Investigation of the Solvent Influence on Inter- and Intra-Molecular Hydrogen Bond Interaction of Linamarin ». Processes 10, no 2 (11 février 2022) : 352. http://dx.doi.org/10.3390/pr10020352.
Linamarin has been reported to have anticancer activities; however, its extraction and isolation using different solvents yield a low amount. Therefore, understanding the physical properties, such as solvents’ solubility, membrane permeability and lipophilicity and how they are associated with different solvents, is a paramount topic for discussion, especially for its potential as a drug. Linamarin has a sugar moiety with many polar groups responsible for its physical properties. Following current trends, a molecular dynamics simulation is performed to investigate its physical properties and how different solvents, such as water, methanol (MeOH), dimethyl sulfoxide (DMSO) and dichloromethane (DCM), affect such properties. In this work, we have investigated the influence of intermolecular and intramolecular hydrogen bonding and the influence of polar and non-polar solvents on the physical properties of linamarin. Furthermore, solvation free-energy and electronic structure analysis are performed. The structural analysis results show that the polar groups of linamarin have strong interactions with all solvents except the etheric oxygen groups. A detailed analysis shows intermolecular hydrogen bonding between polar solvents (water, MeOH and DMSO) and the hydroxyl oxygens of linamarin. Water exhibits the strongest interaction with linamarin’s functional groups among the investigated solvents. The findings show that within the first solvation shell, the number of water molecules is greatest, while MeOH has the fewest. Centrally to the structural analysis, solvation free energy confirms DMSO to be the best solvent since it prefers to interact with linamarin over itself, while water prefers to interact with itself. While the solute–solvent interactions are strongest between linamarin and water, the solvent–solvent interactions are strongest in water. As a result, the solvation free-energy calculations reveal that linamarin solvation is most favourable in DMSO.
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Wu, Yin, et Yan Sun. « Cationic Polymers Remarkably Boost Haloalkane Dehalogenase Activity in Organic Solvent Solutions and the Molecular Implications ». Molecules 28, no 19 (25 septembre 2023) : 6795. http://dx.doi.org/10.3390/molecules28196795.
Applications of haloalkane dehalogenase DhaA in biocatalysis are limited by its unfavorable performance in organic solvents. Our previous work proved that mutations of surface positive-charged residues enhanced the organic solvent resistance of DhaA, which inspired us to explore the effect of cationic polymers on DhaA in organic solvents. Remarkably boosted performance was achieved in different organic solvent solutions by introducing cationic polymers, for example, there was a 6.1-fold activity increase with poly(allylamine hydrochloride) and a 5.5-fold activity increase with poly(ethylene imine) in 40 vol.% dimethylsulfoxide. The presence of cationic polymers protected DhaA from damage by organic solvents and increased the substrate concentration around the enzyme-polymer complex. Fluorescence spectroscopy and molecular dynamics simulations revealed that the binding of cationic polymers onto DhaA weakened the interactions between organic solvents and DhaA, decreased the organic solvent solvation level around DhaA, and enhanced the structural stability of DhaA in organic solvents. This comprehensive understanding of the effect of cationic polymers on DhaA can help to broaden the applications of DhaA in organic solvent-involved biocatalysis.
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Krienke, H. « Thermodynamical, structural, and dielectric properties of molecular liquids from integral equation theories and from simulations ». Pure and Applied Chemistry 76, no 1 (1 janvier 2004) : 63–70. http://dx.doi.org/10.1351/pac200476010063.
A survey is given on our attempts to calculate equilibrium properties of molecular liquids (pure solvents and electrolyte solutions) with the help of spatial pair correlation functions, starting from classical molecular pair interactions. The selection of potential models, especially the influence of molecular polarizability, is discussed as well as the limitations of the different methods of calculation of molecular pair correlation functions (e.g., from molecular and site-site Ornstein-Zernike theories, from MC and from MD simulations). We have performed simulations and integral equation calculations for spatial distribution functions in pure solvents with very low dielectric constants as dioxane and tetrahydrofurane, up to solvents with a very high dielectric constant like n-methylformamide. Ionic solvation is studied in pure solvent systems as well as in solvent mixtures. The general features of ion solvation and association, of the solvent structure around solutes, and their influence on solution properties, are discussed in the framework of the different theoretical approaches.
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Pham, Quoc Dat, Daniel Topgaard et Emma Sparr. « Tracking solvents in the skin through atomically resolved measurements of molecular mobility in intact stratum corneum ». Proceedings of the National Academy of Sciences 114, no 2 (27 décembre 2016) : E112—E121. http://dx.doi.org/10.1073/pnas.1608739114.
Solvents are commonly used in pharmaceutical and cosmetic formulations and sanitary products and cleansers. The uptake of solvent into the skin may change the molecular organization of skin lipids and proteins, which may in turn alter the protective skin barrier function. We herein examine the molecular effects of 10 different solvents on the outermost layer of skin, the stratum corneum (SC), using polarization transfer solid-state NMR on natural abundance 13C in intact SC. With this approach it is possible to characterize the molecular dynamics of solvent molecules when present inside intact SC and to simultaneously monitor the effects caused by the added solvent on SC lipids and protein components. All solvents investigated cause an increased fluidity of SC lipids, with the most prominent effects shown for the apolar hydrocarbon solvents and 2-propanol. However, no solvent other than water shows the ability to fluidize amino acids in the keratin filaments. The solvent molecules themselves show reduced molecular mobility when incorporated in the SC matrix. Changes in the molecular properties of the SC, and in particular alternation in the balance between solid and fluid SC components, may have significant influences on the macroscopic SC barrier properties as well as mechanical properties of the skin. Deepened understanding of molecular effects of foreign compounds in SC fluidity can therefore have strong impact on the development of skin products in pharmaceutical, cosmetic, and sanitary applications.
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da Silva, Guilherme C. Q., Thiago M. Cardozo, Giovanni W. Amarante, Charlles R. A. Abreu et Bruno A. C. Horta. « Solvent effects on the decarboxylation of trichloroacetic acid : insights from ab initio molecular dynamics simulations ». Physical Chemistry Chemical Physics 20, no 34 (2018) : 21988–98. http://dx.doi.org/10.1039/c8cp02455c.
Fleischfresser, B. E., et G. C. Smith. « Sorption of Carboxylic Acids by Wool : Effect of Solvents ». Textile Research Journal 58, no 4 (avril 1988) : 221–26. http://dx.doi.org/10.1177/004051758805800406.
The sorption of low molecular weight carboxylic acids by wool from various solvents has been investigated. More extensive sorption was observed from neutral than from either basic or acidic solvents. These results may be rationalized in terms of acid-base interactions between solvent, wool, and carboxylic acids. Basic solvents inhibit sorption by competing with the wool for the acids, whereas acidic solvents inhibit sorption by competing with the carboxylic acids for the wool. Water, an amphoteric solvent, gives limited sorption of acids compared with that found from neutral solvents.
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Nyquist, R. A., T. M. Kirchner et H. A. Fouchea. « Vibrational Frequency Shifts of the Carbonyl Stretching Mode Induced by Solvents : Acetone ». Applied Spectroscopy 43, no 6 (août 1989) : 1053–55. http://dx.doi.org/10.1366/0003702894203741.
Variation in the correlations obtained between electron acceptor number (AN) values for each solvent versus the vC=O frequencies for acetone and tetramethylurea in solution with these solvents suggests that the AN values are not a precise measure of solute/solvent interaction for all solute/solvent systems. Factors such as intermolecular hydrogen bonding between solute and solvent and the differences between molecular geometry of the solutes and solvents most likely account for differences in the solute/solvent interaction for different solutes in the same solvents.
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Ooi, Jecksin, Denny K. S. Ng et Nishanth Chemmangattuvalappil. « A systematic molecular design framework for an environmentally benign solvent recovery process ». MATEC Web of Conferences 268 (2019) : 02001. http://dx.doi.org/10.1051/matecconf/201926802001.
Computer Aided Molecular Design (CAMD) techniques have been extensively applied to design solvents for different applications. Most of the CAMD problems only aim at generating solvents that meet the predefined functionality. Nevertheless, it is important to consider the effect of solvent on the safety, health and environmental impacts during the recovery process. This paper presents a single stage CAMD framework that simultaneously quantifies the environmental impact of the solvent recovery process. The environmental impact of the process can be estimated through IChemE Sustainability Metrics. Besides, molecular properties that have an impact on the quantitative evaluation of the environmental impact of solvent recovery process are included in this framework. Weighted sum method coupled with Fuzzy Analytic Hierarchy Process (FAHP) weighting approach is employed to solve the multi-objective molecular design framework. A case study on solvent design for residual oil extraction from palm pressed fiber is presented to illustrate the proposed framework. In this work, only energy balance around multistage evaporator is incorporated into CAMD formulation as energy required to recover the solvent contributes to the largest portion of the whole process. The results show that the designed solvents simultaneously possess target functionalities and reduce the environmental impact of solvent recovery process.
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Ye, Kairu, Yan Yang, Haishuo Chen, Jiatong Wu, Hongyuan Wei et Leping Dang. « Investigation into Pigmentation Behaviors and Mechanism of Pigment Yellow 180 in Different Solvents ». Processes 11, no 10 (11 octobre 2023) : 2951. http://dx.doi.org/10.3390/pr11102951.
To achieve the target colors, pigmentation (post-processing) in solvents is a key process in making Pigment Yellow 180 (PY180), a bis azo pigment. In this work, the solvent effect on the pigmentation behavior of PY180 was studied based on the Hansen solubility parameters (HSPs) and the molecular polarity index (MPI) method. First, the samples were characterized using FTIR, XRD, and TEM, and the colorimetric analysis was performed using the CIE L*a*b* color space model. It was found that the color hues obtained in ten solvents are different, with the overall color variation from reddish–yellow to greenish–yellow. Further characterization confirmed that the crystallinity and particle size increase of PY180 during the pigmentation mainly account for the variation of the chromaticity. Then, HSPs were introduced to understand how suspension behavior affects the dissolution–reprecipitation process. It shows that high-quality pigments can be obtained from solvents generally with low HSP differences (Δδ) between the solvents and PY180. To compensate for the inaccurate prediction of the HSPs method, MPI was used to value the influence of solvent molecular polarity. The results show that among solvents with similar solubility parameters to PY180, the stronger the molecular polarity index (MPI) of the solvent, the greater the color variation of the pigments. Meanwhile, different solvents influence the crystallization behavior of the low soluble system, which was supplemented by the above study.
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Cysewski, Piotr, Tomasz Jeliński et Maciej Przybyłek. « Experimental and Theoretical Insights into the Intermolecular Interactions in Saturated Systems of Dapsone in Conventional and Deep Eutectic Solvents ». Molecules 29, no 8 (11 avril 2024) : 1743. http://dx.doi.org/10.3390/molecules29081743.
Solubility is not only a crucial physicochemical property for laboratory practice but also provides valuable insight into the mechanism of saturated system organization, as a measure of the interplay between various intermolecular interactions. The importance of these data cannot be overstated, particularly when dealing with active pharmaceutical ingredients (APIs), such as dapsone. It is a commonly used anti-inflammatory and antimicrobial agent. However, its low solubility hampers its efficient applications. In this project, deep eutectic solvents (DESs) were used as solubilizing agents for dapsone as an alternative to traditional solvents. DESs were composed of choline chloride and one of six polyols. Additionally, water–DES mixtures were studied as a type of ternary solvents. The solubility of dapsone in these systems was determined spectrophotometrically. This study also analyzed the intermolecular interactions, not only in the studied eutectic systems, but also in a wide range of systems found in the literature, determined using the COSMO-RS framework. The intermolecular interactions were quantified as affinity values, which correspond to the Gibbs free energy of pair formation of dapsone molecules with constituents of regular solvents and choline chloride-based deep eutectic solvents. The patterns of solute–solute, solute–solvent, and solvent–solvent interactions that affect solubility were recognized using Orange data mining software (version 3.36.2). Finally, the computed affinity values were used to provide useful descriptors for machine learning purposes. The impact of intermolecular interactions on dapsone solubility in neat solvents, binary organic solvent mixtures, and deep eutectic solvents was analyzed and highlighted, underscoring the crucial role of dapsone self-association and providing valuable insights into complex solubility phenomena. Also the importance of solvent–solvent diversity was highlighted as a factor determining dapsone solubility. The Non-Linear Support Vector Regression (NuSVR) model, in conjunction with unique molecular descriptors, revealed exceptional predictive accuracy. Overall, this study underscores the potency of computed molecular characteristics and machine learning models in unraveling complex molecular interactions, thereby advancing our understanding of solubility phenomena within the scientific community.
Pradhan, Rajendra. « Molecular interactions in mixtures of some industrially important solvents : a physico-chemical study ». Thesis, University of North Bengal, 2018. http://ir.nbu.ac.in/handle/123456789/2698.
Dirama, Taner E. « DYNAMICS OF PROTEINS IN GLASSY SOLVENTS ». University of Akron / OhioLINK, 2005. http://rave.ohiolink.edu/etdc/view?acc_num=akron1133800339.
Low molecular weight gelators (LMWGs) have gained much attention over the last few decades, because of their ability to form supramolecular architectures as well as their many potential applications in biomedical research and as advanced materials. Most of the gelators were discovered through serendipity, and their structural requirements are somewhat ambiguous. This is due, in part, to the fact that the supramolecular gelation phenomenon is not yet fully understood, though many structural classes have been found to be excellent organogelators. Carbohydrates are abundant natural resources that are useful in preparing advanced materials. We have previously showed that monosaccharide derivatives can form effective low molecular weight gelators for both organic solvents and aqueous mixtures. In this research, we have studied the gelation capability of several glucosamine derivatives. Several series of 4,6-O-acetal protected glucosamine derivatives were synthesized and screened for their gelation properties in several solvents.
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Gohres, John Linton III. « Spectroscopic and computational investigations of molecular interactions in gas-expanded liquids ». Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/24692.
Thesis (Ph.D.)--Chemical Engineering, Georgia Institute of Technology, 2008. Committee Chair: Charles A. Eckert; Committee Co-Chair: Charles L. Liotta; Committee Member: J. Carson Meredith; Committee Member: Rigoberto Hernandez; Committee Member: William J. Koros
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Young, Christi Lynn Patton. « Solute separabilities in solvent gas-rich liquid-liquid-vapor systems topographical and molecular consideration / ». Access abstract and link to full text, 1993. http://0-wwwlib.umi.com.library.utulsa.edu/dissertations/fullcit/9313535.
Walker, Elaine M. « Modelling the effect of growth envirnoment on the crystallisation of molecular organic compounds ». Thesis, University of Strathclyde, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.360150.
Saeed, Akhtar. « Static and dynamic light scattering of high molecular weight polystyrene in good solvents ». Case Western Reserve University School of Graduate Studies / OhioLINK, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=case1059401322.
A new iterative hybrid methodology, incorporating quantum mechanics (QM) calculations and a computationally inexpensive computer-aided molecular design (CAMD) methodology, QM-CAMD, for identification of optimal solvents for reactions is presented. The methodology has been applied to a Menschutkin reaction, where pyridine and phenacyl bromide are the reactants. The QM calculations take on the form of density functional theory calculations with a given solvent treated using continuum solvation models. The accuracy of the solvent QM calculations is assessed by computing free energies of solvation for different solvation models; the IEF-PCM, SM8 and SMD models are studied and SMD is identified as the best model. Rate constants kQM, determined from QM calculations, are calculated based on conventional transition state theory (Eyring 1935, Evans & Polanyi 1935). By using the SMD solvation model and a statistical mechanics derivation of kQM, rate constant predictions within an order of magnitude are achieved. For a small set of solvents investigated by QM, selected solvent properties are predicted using group contribution (GC) methods. 38 structural groups are considered in this approach. The QM-computed rate constants and solvent properties determined by GC are used to obtain a computationally inexpensive reaction model, based on an empirical linear free energy relationship, which is used to predict reaction rate constants. This predictive reaction model is incorporated into an optimisation-based CAMD methodology. With an objective function of maximising the reaction rate constant subject to molecular and reaction condition constraints, optimal solvent candidates are identified. By considering a design space of over 1000 solvent molecules, solvent candidates containing nitro-groups are predicted to be optimal for the Menschutkin reaction. This outcome supports experimental results for a related reaction available in the literature (Lassau & Jungers 1968). For verification purposes, Ganase et al. (2011) have measured (based on 1H NMR data and kinetic analysis) the rate constant for the reaction of interest in a number of solvents and report a significant increase in the rate constant with nitromethane as the solvent.
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Withersby, Matthew Anthony. « Supramolecular architecture of late transition metal co-ordination polymers ». Thesis, University of Nottingham, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.311739.
International Conference on Polymer-Solvent Complexes and Intercalates (4th 2002 Prague, Czech Republic). 4th International Conference on Polymer-Solvent Complexes and Intercalates : 63rd meeting of Prague Meetings on Macromolecules, Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic, held in Prague, Czech Republic, July 22-25, 2002. Sous la direction de Spěváček Jiří, Kahovec Jaroslav et Ústav makromolekulární chemie (Československá akademie věd). Weinheim, Germany : Wiley-VCH, 2003.
Varma, Pritam S. Solvent induced NMR chemical shifts that arise from molecular encounters. Birmingham : Aston University. Department of Chemical Engineering and Applied Chemistry, 1987.
Sitthiosoth, S. The molecular design of a new solvent for the absorption of carbon dioxide. Birmingham : Aston University. Department of Chemical Engineering, 1987.
Yann, Gauduel, et Rossky Peter J, dir. Ultrafast reaction dynamics and solvent effects : Royaumont, France 1993. New York : American Institute of Physics, 1994.
(Editor), I. Meisel, C. S. Kniep (Editor), S. Spiegel (Editor), K. Grieve (Editor) et Jean-Michel Guenet (Series Editor), dir. Polymer-Solvent Complexes and Intercalates (Macromolecular Symposia). Wiley-VCH, 2001.
Chapitres de livres sur le sujet "Molecular solvents":
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Mancini, Pedro M. E., Maria V. Bravo, Graciela G. Fortunato et Claudia G. Adam. « Ionic Liquids as Binary Mixtures with Selected Molecular Solvents, Reactivity Characterisation and Molecular-Microscopic Properties ». Dans Green Solvents II, 335–62. Dordrecht : Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-2891-2_13.
Li, Ying, Anne-Sylvie Fabiano-Tixier et Farid Chemat. « Essential Oils as Green Solvents ». Dans SpringerBriefs in Molecular Science, 55–61. Cham : Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-08449-7_6.
Symons, M. C. R. « Spectroscopic studies of solvents and solvation ». Dans Principles of Molecular Recognition, 43–78. Dordrecht : Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-2168-2_3.
Patti, Angela. « Alternative Solvents and Recycle of the Catalyst ». Dans SpringerBriefs in Molecular Science, 67–116. Dordrecht : Springer Netherlands, 2011. http://dx.doi.org/10.1007/978-94-007-1454-0_3.
Esch, Jan, Franck Schoonbeek, Maaike Loos, E. Marc Veen, Richard M. Kellogg et Ben L. Feringa. « Low Molecular Weight Gelators for Organic Solvents ». Dans Supramolecular Science : Where It Is and Where It Is Going, 233–59. Dordrecht : Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4554-1_14.
Haliloğlu, Türkan, et Wayne L. Mattice. « Monte Carlo Simulation of Self-Assembly in Macro-Molecular Systems ». Dans Solvents and Self-Organization of Polymers, 167–96. Dordrecht : Springer Netherlands, 1996. http://dx.doi.org/10.1007/978-94-009-0333-3_9.
Lien, Eric J., Hua Gao, Fengzhen Wang et Hakim G. Shinouda. « Partitition behavior of solvents, drugs and chemicals ». Dans Trends in QSAR and Molecular Modelling 92, 534–35. Dordrecht : Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1472-1_146.
Lévêque, Jean-Marc, Giancarlo Cravotto, François Delattre et Pedro Cintas. « Sonication in Neoteric Solvents. A Further Look at Synthetic Plans ». Dans SpringerBriefs in Molecular Science, 41–52. Cham : Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-98554-1_3.
Meullemiestre, Alice, Cassandra Breil, Maryline Abert-Vian et Farid Chemat. « Innovative Techniques and Alternative Solvents for Extraction of Microbial Oils ». Dans SpringerBriefs in Molecular Science, 19–42. Cham : Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-22717-7_3.
Actes de conférences sur le sujet "Molecular solvents":
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Barbosa, Ana Carolina Moralles, et Nelson H. Morgon. « Effect of solvent molecules on the UV-Vis electronic spectra ». Dans VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202082.
The effect of explicit molecules of solvent in the electronic spectrum of anhydride maleic groups was studied by quantum-chemical methods in ethanol and chloroform. An implicit method of solvation was also applied and showed no distinction between the two solvents. The addition of eight explicit molecules of the solvent resulted in an improvement of the calculated UV-Vis spectra. It was also possible to analyze the influence of different solvents in the molecular orbital associated with electronic transitions.
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Cizek, Jan, Radek Musalek, Jan Medricky, Tomas Tesar, Frantisek Lukac, Tomas Chraska et Daniel Dukovsky. « Suspension Spraying Tip : High Molecular Weight Solvent ». Dans ITSC2021, sous la direction de F. Azarmi, X. Chen, J. Cizek, C. Cojocaru, B. Jodoin, H. Koivuluoto, Y. C. Lau et al. ASM International, 2021. http://dx.doi.org/10.31399/asm.cp.itsc2021p0548.
Abstract In suspension spraying, the two most frequently used solvents are water and ethanol. In this study, we test a potential alternative, a high-molecular weight solvent. Two organic solvents are compared: ethanol (serving as a benchmark, suspension formulated at 10 wt.% solid load) and di-propylene glycol methyl ether (two suspensions at 10 wt.% and 20 wt.%). Submicron alpha-alumina powder is used as a model material to formulate the suspensions. It is shown that ethanol- and ether-based-feedstock coatings are fully comparable in terms of their microstructure, porosity content, surface roughness, and hardness. However, the ether-based coatings exhibit slightly higher levels of α-Al2O3 phase than their ethanol-based counterpart (17 wt.% vs. 6 wt.%). The use of 20 wt.% solid load in the ether solvent leads to a twofold increase in the deposition rate while, as opposed to ethanol, successfully retaining a dense microstructure. Ether also costs less than ethanol and is safer to handle.
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Kumar, Anil, et C. G. Renuka. « Molecular dynamics of 7-DAB-one molecule in nitrile solvents ». Dans 3RD INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC-2019). AIP Publishing, 2020. http://dx.doi.org/10.1063/5.0001779.
Piccoli, Vinicius, et Leandro Martínez. « Solvation of different folding states of ubiquitin by EMIMDCA : a study using minimum distance distribution functions ». Dans VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202043.
Ionic liquids are versatile solvents that have been used in various applications: as green solvents, catalysts, and in biotechnological systems. The optimization of ionic liquids use can be achieved by an understanding of its behavior in chemical systems. Here, the interaction between EMIMDCA and four different folding states of the ubiquitin is studied by the computation of minimum-distance distribution functions from molecular dynamics. In all systems presented here, EMIMDCA solvates the protein preferentially for all types of structures simulated, indicating a denaturation behavior in the presence of ubiquitin. The affinity of EMIMDCA to the protein conformations, with more residues exposed to the solvent, is related to the interactions of the ions with, manly, the apolar residues. Hence, we will show that as the protein structure becomes more open, the interactions between the ions and the protein start to have more influence from the dispersive interaction than the hydrogen bonds.
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Srinivasan, H., P. S. Dubey, V. K. Sharma, R. Biswas, S. Mitra et R. Mukhopadhyay. « Molecular dynamics of acetamide based ionic deep eutectic solvents ». Dans DAE SOLID STATE PHYSICS SYMPOSIUM 2017. Author(s), 2018. http://dx.doi.org/10.1063/1.5029015.
Charyshnikova, Zinaida, Anastasiia V. Kharcheva, Oleg K. Farat, Alexey V. Ivanov, Nataliya E. Borisova et Svetlana V. Patsaeva. « Luminescent properties of europium and terbium complexes in mixed solvents ». Dans Laser Physics, Photonic Technologies, and Molecular Modeling, sous la direction de Vladimir L. Derbov. SPIE, 2021. http://dx.doi.org/10.1117/12.2590705.
Upamali, Karasinghe A., Chris Britton, Jith Liyanage, Matt Dean, Upali Weerasooriya et Winoto Winoto. « Tri-methyl-propane and glycerin-based surface-active co-solvents (SAS) as an effective, low-cost, and environmentally friendly source of nonionic/anionic amphiphiles for chemical EOR applications ». Dans 2022 AOCS Annual Meeting & Expo. American Oil Chemists' Society (AOCS), 2022. http://dx.doi.org/10.21748/lotm5261.
This is the first known applications of tri-methyl-propane and glycerin alkoxylates in chemical EOR. Very large molecular weight amphiphile molecules with varying PO/EO units were synthesized for this study. Our systematic experiments demonstrate the breadth of applicability for this novel and highly underutilized class of chemicals in combination with naturally generated soaps in the reservoir. Phase behavior and coreflood experiments with multiple crude oils with significant chemical and geographical diversity are presented as evidence to the efficacy of these chemicals. Triol molecular structure of glycerin can be easily customized with large amount of PO and EO to yield an optimal HLB for a given crude oil. These molecules exhibit favorable characteristics such as high salinity/hardness tolerance, aqueous solubility and flowability for logistical field applications. PO levels above approximately 25 units significantly improved surface activity with medium to heavy crude oils. EO units can be included/increased to improve cloud point for specific reservoir conditions. Remarkably, the optimal salinities of the SP/ACP/ASP formulations were fairly insensitive to co-solvent concentration. Furthermore, these co-solvents were able to be substituted in place of more costly anionic surfactants, with no loss in formulation effectiveness. These chemicals were also effective in improving polymer solution quality, via better filterability and injectivity. These novel co-solvents are effective at low concentrations and can be tailored for many EOR targets
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Maia, Thalita Vaneska Moreira, Denilma Maurício Cardoso da Silva, Andréa Claudia Oliveira Silva et Régis Casimiro Leal. « Theoretical study of the reaction mechanism of triiodide ion (I3–) from iodine (I2) and iodide anion (I–) ». Dans VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020155.
This work studies the reaction mechanism of triiodide ion (I3–) from iodine (I2) and iodide anion (I–), furthermore it investigates the thermodynamic preference of formation of I3– in three different solvents. Through DFT calculations and using the continuous polarizable model (PCM) it was possible to determine the reaction mechanism, as well as to show that the formation of the triiodide ion, from iodine and iodide, is favored in solvents of less polarity.
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Repinec, Stephen T., Samuel A. Abrash et Robin M. Hochstrasser. « Molecular Alignment in the cis to trans Photoisomerization of Stilbene ». Dans International Conference on Ultrafast Phenomena. Washington, D.C. : Optica Publishing Group, 1990. http://dx.doi.org/10.1364/up.1990.mc19.
A series of experiments were carried out on the cis to trans isomerisation of stilbene. The lifetime of excited cis-stilbene was measured in a series of n-alkane solvents. The decay times ranged from 1 picosecond in hexane to 1.5 picoseconds in hexadecane. Absorption anisotropy measurements were performed at three probe wavelengths (335, 350, and 650 nm) and in two solvents (hexane and hexadecane). These measurements are used to study the alignment of the transition dipoles as the molecule isomerizes.
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Nagasawa, Yutaka, Arkadiy P. Yartsev, Keisuke Tominaga et Keitaro Yoshihara. « Chemical Substitution and Deuterium Isotope Effects on Ultrafast Intermolecular Electron Transfer : Possible Role of Molecular Vibrations ». Dans International Conference on Ultrafast Phenomena. Washington, D.C. : Optica Publishing Group, 1994. http://dx.doi.org/10.1364/up.1994.fa.3.
We have observed ultrafast non-exponential fluorescence quenching of 7-aminocoumarin dyes in electron donating solvents by means of femtosecond fluorescence up-conversion technique [1]. We regarded this fluorescence quenching as an ultrafast intermolecular electron transfer (ET) from the solvent to the excited dye. When the carbon chain on the amino group becomes longer, the rate of ET becomes slower, and when the amino group is fixed by hexagonal carbon ring, it becomes the slowest. Some of the fast reactions occur much faster than the diffusive solvent relaxation process. The fastest reaction with a time constant of ~200 fs was observed for coumarin 151 (C151) in N,N-dimethylaniline (DMA). In such a case, some dynamics faster than diffusive orientational polarization of the solvent is required to induce the reaction.
Rapports d'organisations sur le sujet "Molecular solvents":
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Kispert, L. D. Molecular accessibility in solvent swelled coal. Office of Scientific and Technical Information (OSTI), août 1992. http://dx.doi.org/10.2172/7196052.
Kispert, L. D. Molecular accessibility in solvent swelled coal. Office of Scientific and Technical Information (OSTI), novembre 1990. http://dx.doi.org/10.2172/6471016.
Kispert, L. D. Molecular accessibility in solvent swelled coal. Office of Scientific and Technical Information (OSTI), janvier 1991. http://dx.doi.org/10.2172/5915889.
Kispert, L. D. Molecular accessibility in solvent swelled coal. Office of Scientific and Technical Information (OSTI), août 1991. http://dx.doi.org/10.2172/6025735.
Kispert, L. D. Molecular accessibility in solvent swelled coal. Office of Scientific and Technical Information (OSTI), mai 1992. http://dx.doi.org/10.2172/7045979.
Kispert, L. D. Molecular accessibility in solvent swelled coals. Office of Scientific and Technical Information (OSTI), février 1993. http://dx.doi.org/10.2172/6677253.
Kispert, L. D. Molecular accessibility in solvent swelled coal. Office of Scientific and Technical Information (OSTI), novembre 1992. http://dx.doi.org/10.2172/6782595.
Kispert, L. D. Molecular accessibility in solvent swelled coals. Quarterly report. Office of Scientific and Technical Information (OSTI), février 1993. http://dx.doi.org/10.2172/10139891.
Kispert, L. D. Molecular accessibility in solvent swelled coals. Final report. Office of Scientific and Technical Information (OSTI), avril 1994. http://dx.doi.org/10.2172/10151968.
Kispert, L. D. Molecular accessibility in solvent swelled coal. Quarterly report. Office of Scientific and Technical Information (OSTI), mai 1992. http://dx.doi.org/10.2172/10165223.
