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Статті в журналах з теми "Ionic-Molecular systems":
Gizatullin, Bulat, Carlos Mattea, and Siegfried Stapf. "Molecular Dynamics in Ionic Liquid/Radical Systems." Journal of Physical Chemistry B 125, no. 18 (April 30, 2021): 4850–62. http://dx.doi.org/10.1021/acs.jpcb.1c02118.
Bacchus-Montabonel, Marie-Christine. "Charge Transfer in Ionic and Molecular Systems." International Journal of Molecular Sciences 3, no. 3 (March 28, 2002): 114. http://dx.doi.org/10.3390/i3030114.
Angell, C. A., L. E. Busse, E. I. Cooper, R. K. Kadi Yala, A. Dworkin, M. Ghelfenstein, H. Szwarc, and A. Vassal. "Glasses and glassy crystals from molecular and molecular ionic systems." Journal de Chimie Physique 82 (1985): 267–74. http://dx.doi.org/10.1051/jcp/1985820267.
Seitkalieva, Marina M., Vadim V. Kachala, Ksenia S. Egorova, and Valentine P. Ananikov. "Molecular Extraction of Peptides in Ionic Liquid Systems." ACS Sustainable Chemistry & Engineering 3, no. 2 (December 26, 2014): 357–64. http://dx.doi.org/10.1021/sc500770v.
Soutullo, Morgan D., Richard A. O’Brien, Kyle E. Gaines, and James H. Davis. "Constitutional dynamic systems of ionic and molecular liquids." Chemical Communications, no. 18 (2009): 2529. http://dx.doi.org/10.1039/b901899a.
Chacón, Gustavo, Jérôme Durand, Isabelle Favier, Emmanuelle Teuma, and Montserrat Gomez. "Ionic liquids in catalysis: molecular and nanometric metal systems." French-Ukrainian Journal of Chemistry 4, no. 1 (2016): 23–36. http://dx.doi.org/10.17721/fujcv4i1p23-36.
Salanne, Mathieu, Dario Marrocchelli, Céline Merlet, Norikazu Ohtori, and Paul A. Madden. "Thermal conductivity of ionic systems from equilibrium molecular dynamics." Journal of Physics: Condensed Matter 23, no. 10 (February 18, 2011): 102101. http://dx.doi.org/10.1088/0953-8984/23/10/102101.
Wojnarowska, Zaneta, Krzysztof J. Paluch, Evgeni Shoifet, Christoph Schick, Lidia Tajber, Justyna Knapik, Patryk Wlodarczyk, et al. "Molecular Origin of Enhanced Proton Conductivity in Anhydrous Ionic Systems." Journal of the American Chemical Society 137, no. 3 (January 20, 2015): 1157–64. http://dx.doi.org/10.1021/ja5103458.
Nakano, Masayoshi, Kotaro Fukuda, Soichi Ito, Hiroshi Matsui, Takanori Nagami, Shota Takamuku, Yasutaka Kitagawa, and Benoît Champagne. "Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems." Journal of Physical Chemistry A 121, no. 4 (January 20, 2017): 861–73. http://dx.doi.org/10.1021/acs.jpca.6b11647.
Kolafa, Jiří. "Pressure in Molecular Simulations with Scaled Charges. 1. Ionic Systems." Journal of Physical Chemistry B 124, no. 34 (July 31, 2020): 7379–90. http://dx.doi.org/10.1021/acs.jpcb.0c02641.
Дисертації з теми "Ionic-Molecular systems":
Tangney, Paul. "Improving molecular-dynamics simulations of simple ionic systems." Doctoral thesis, SISSA, 2002. http://hdl.handle.net/20.500.11767/3940.
Martinez, N. C. Forero. "Molecular models for protic ionic liquids and related systems." Thesis, Queen's University Belfast, 2012. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.557414.
Reid, Joshua Elias Samuel James. "Molecular thermodynamics and solvation behaviour of protic ionic liquid systems." Thesis, University of York, 2017. http://etheses.whiterose.ac.uk/18697/.
Guo, Zhenrong. "Characterization of ionic, dipolar and molecular mobility in polymer systems." W&M ScholarWorks, 2005. https://scholarworks.wm.edu/etd/1539623474.
McDonald, Anthony Michael. "Molecular dynamics simulation of ionic systems with large numbers of particles." Thesis, Keele University, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.315233.
Carvalho, Sara Ferreira. "Aqueous biphasic systems composed of ionic liquids and polysaccharides." Master's thesis, Universidade de Aveiro, 2013. http://hdl.handle.net/10773/12600.
Aiming at finding more biocompatible and environmentally-benign separation processes, aqueous biphasic systems composed of ionic liquids can be envisaged as an alternative and advantageous approach for the extraction and purification of the most diverse biomolecules. In this work, the main goal consisted on the study of the ability of polysaccharides, as a benign alternative over inorganic salts typically used, to form aqueous biphasic systems with ionic liquids. To this aim, the phase diagrams and respective compositions of the two phases in equilibrium for ternary systems consisting of several ionic liquids, water, and polysaccharides were determined at 298 K. By the combination of different families of ionic liquids, achieved by a representative variety of cations and anions, with dextrans and maltodextrins, it was possible to infer on the effect of the IL structural characteristics, as well as on the polysaccharides molecular weight through the formation ability of aqueous two-phase systems. Finally, and to ascertain on the potential application of these new systems such as extraction techniques, some of them were also used and evaluated regarding their aptitude to extract amino acids. The use of polysaccharides, namely dextran and maltodextrin, as salting-out molecules to form aqueous biphasic systems with ionic liquids was the main focus of this work. It was demonstrated here, for the first time, that a new class of aqueous biphasic systems composed of ionic liquids and polysaccharides can be formed while contributing to the development of more efficient and sustainable separation and purification techniques. These systems can be also seen as promising routes in the improvement of biotechnological processes which increasingly tend to be decisive in industry.
No âmbito da procura de processos de separação mais biocompatíveis e amigos do ambiente, os sistemas aquosos bifásicos com líquidos iónicos constituem uma abordagem alternativa e vantajosa para a extração e purificação das mais diversas biomoléculas. Neste trabalho pretendeu-se estudar especificamente a capacidade de polissacarídeos, como uma alternativa mais benigna face aos sais normalmente utilizados, para formar sistemas aquosos bifásicos com líquidos iónicos. Para tal, determinaram-se os diagramas de fase e composições das duas fases em equilíbrio para diversos sistemas ternários formados por líquidos iónicos, água e polissacarídeos a 298 K. O estudo destes novos sistemas, combinando diferentes famílias de líquidos iónicos representados por uma variedade alargada de catiões e aniões, com dextranas e maltodextrinas, permitiu avaliar o efeito das características estruturais dos líquidos iónicos, bem como da massa molecular dos polissacarídeos, na capacidade de formação de sistemas de duas fases aquosas. Por fim, e para suportar a sua aplicação como novas técnicas de extração, alguns destes sistemas foram também avaliados no que respeita à sua capacidade para extrair aminoácidos. A utilização de polissacarídeos, nomeadamente de dextrano e maltodextrina, enquanto moléculas indutoras de salting-out para formar sistemas aquosos bifásicos com líquidos iónicos, constituiu o foco principal deste trabalho. Pela primeira vez foi mostrado que existe uma nova classe de sistemas aquosos bifásicos constituídos por líquidos iónicos e polissacarídeos contribuindo assim para o desenvolvimento de técnicas de separação e purificação de uma forma mais eficiente, sustentável e ecológica. Estes sistemas poderão ainda ser vistos como vias promissoras no melhoramento de processos biotecnológicos que tendem a ser cada vez mais decisivos na indústria.
Zhang, Fei. "Adsorption of Small Molecules in Advanced Material Systems." Diss., Virginia Tech, 2019. http://hdl.handle.net/10919/89917.
Doctor of Philosophy
Adsorption is a ubiquitous phenomenon that plays key roles in numerous applications including molecule separation, energy storage, catalysis, and lubrications. Since adsorption is sensitive to molecular details of adsorbate molecule and adsorbent materials, it is often difficult to describe theoretically. Molecular modeling capable of resolving physical processes at atomistic scales is an effective method for studying adsorption. In this dissertation, the adsorption of small molecules in three emerging materials systems: porous liquids, room-temperature ionic liquids, and atomically sharp electrodes immersed in aqueous electrolytes, are investigated to understand the physics of adsorption as well as to help design and optimize these materials systems. Thermodynamics and kinetics of gas storage in the recently synthesized porous liquids (crown-ether-substituted cage molecules dispersed in an organic solvent) were studied. Gas molecules were found to store differently in cage molecules with gas storage capacity per cage in the following order: CO2>CH4>N2. The cage molecules show selectivity of CO2 over CH4/N2 and demonstrate capability in gas separation. These studies suggest that porous liquids can be useful for CO2 capture from power plants and CH4 separation from shale gas. The effect of adsorbed water on the three-dimensional structure of ionic liquids [BMIM][Tf2N] near mica surfaces was investigated. It was shown that water, as a dielectric solvent and a molecular liquid, can alter layering and ordering of ions near mica surfaces. vi A three-way coupling between the self-organization of ions, the adsorption of interfacial water, and the electrification of the solid surfaces was suggested to govern the structure of ionic liquid near solid surfaces. The effects of electrode charge and surface curvature on adsorption of N2 molecules near electrodes immersed in water were studied. N2 molecules are enriched near neutral electrodes. Their enrichment is enhanced as the electrode becomes moderately charged but is reduced when the electrode becomes highly charged. Near highly charged electrodes, the amount of N2 molecules available for electrochemical reduction is an order of magnitude higher near spherical electrodes with radius ~1nm than near planar electrodes. The underlying molecular mechanisms are elucidated and their implications for development of electrodes for electrochemical reduction of N2 are discussed.
Dudariev, Dmytro. "Compétition entre la solvatation et l'agrégation ionique dans des systèmes ioniques-solvant : influence sur les propriétés de transport." Electronic Thesis or Diss., Université de Lille (2022-....), 2023. http://www.theses.fr/2023ULILR009.
The objective of this thesis is to analyze the microscopic structure of the series ion-molecular systems that widely used for practical electrochemistry and to characterize the effect of the ion aggregation on the transport properties of these systems. By using molecular dynamics simulation, the following systems were investigated: (i) the solutions of LiPF6 in dimethyl carbonate / ethylene carbonate mixture (1:1), (ii) the solutions of SBPBF4 in acetonitrile, and (iii) the mixtures of room-temperature ionic liquids (ILs) C4mimX (X= BF4-, PF6-, TFO-, TFSI-) with dipolar aprotic solvents such as acetonitrile, γ-butyrolactone and propylene carbonate.For all the systems the aggregate analysis showed the formation of the ionic continuous network with the increase of electrolyte concentration. This affects significantly diffusivity and viscosity in these solutions.Voronoi polyhedra analysis of ILs-solvent mixtures showed that below the IL mole fraction of about 0.2, the ions are well solvated by the solvent molecules, but above this mole fraction they start to form contact pairs, while the solvent molecules, expelled from the vicinity of the ions, self-associates
Wilson, Mark. "Many-body effects in ionic systems." Thesis, University of Oxford, 1994. http://ora.ox.ac.uk/objects/uuid:3c66daa2-5318-40d2-a445-15296d598a57.
Tu, Kai-Ming. "Spatial-Decomposition Analysis of Electrical Conductivity in Concentrated Ionic Systems." 京都大学 (Kyoto University), 2015. http://hdl.handle.net/2433/199125.
Книги з теми "Ionic-Molecular systems":
A, Lund, and Shiotani M. 1940-, eds. Radical ionic systems: Properties in condensed phases. Dordrecht: Kluwer Academic Publishers, 1991.
Radical Ionic Systems: Properties in Condensed Phases (Topics in Molecular Organization and Engineering). Springer, 1990.
(Editor), Christopher S. Brazel, and Robin D. Rogers (Editor), eds. Ionic Liquids in Polymer Systems: Solvents, Additives, and Novel Applications (Acs Symposium Series). An American Chemical Society Publication, 2005.
Lund, Anders, and Masaru Shiotani. Radical Ionic Systems: Properties in Condensed Phases. Springer, 2012.
Dubin, Dale. Ion Adventure in the Heartland: Exploring the Heart's Ionic-Molecular Microcosm. Cover Publishing Company, 2003.
Частини книг з теми "Ionic-Molecular systems":
Kricka, L. J. "Molecular and ionic recognition by biological systems." In Chemical Sensors, 3–14. Dordrecht: Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-010-9154-1_1.
Znamenski, V. S., I. N. Pavlenko, and P. F. Zilberman. "The Molecular Dynamics Simulation of Contact Melting: Four-Component Ionic Systems." In Computer Modelling of Electronic and Atomic Processes in Solids, 143–48. Dordrecht: Springer Netherlands, 1997. http://dx.doi.org/10.1007/978-94-011-5662-2_15.
Vergadou, Niki, Eleni Androulaki, and Ioannis G. Economou. "Molecular Simulation Methods for CO2Capture and Gas Separation with Emphasis on Ionic Liquids." In Process Systems and Materials for CO2Capture, 79–111. Chichester, UK: John Wiley & Sons, Ltd, 2017. http://dx.doi.org/10.1002/9781119106418.ch3.
Davydov, A. S. "Three-Dimensional Solitons (Polarons) In Ionic Crystals." In Solitons in Molecular Systems, 341–57. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3340-1_14.
Davydov, A. S. "Three-Dimensional Solitons (Polarons) in Ionic Crystals." In Solitons in Molecular Systems, 242–59. Dordrecht: Springer Netherlands, 1985. http://dx.doi.org/10.1007/978-94-017-3025-9_13.
Theveneau, Hélène. "Nuclear Magnetic Relaxation in Ionic Conductor Materials." In Structure and Dynamics of Molecular Systems, 231–54. Dordrecht: Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4662-0_12.
Barrantes, Francisco J. "Correlation of the Molecular Structure with Functional Properties of the Acetylcholine Receptor Protein." In Ionic Channels in Cells and Model Systems, 385–400. Boston, MA: Springer US, 1986. http://dx.doi.org/10.1007/978-1-4684-5077-4_25.
Pi, Z., S. Jacob, and J. P. Kennedy. "Cationic Polymerizations at Elevated Temperatures by Novel Initiating Systems Having Weakly Coordinating Counteranions. 1. High Molecular Weight Polyisobutylenes." In Ionic Polymerizations and Related Processes, 1–12. Dordrecht: Springer Netherlands, 1999. http://dx.doi.org/10.1007/978-94-011-4627-2_1.
Ohkubo, T., T. Tahara, K. Takahashi, and Y. Iwadate. "Ionic Conductivity and Molecular Structure of a Molten xZnBr2-(1−x)ABr (A = Li, Na, K) System." In Molten Salts Chemistry and Technology, 149–57. Chichester, UK: John Wiley & Sons, Ltd, 2014. http://dx.doi.org/10.1002/9781118448847.ch3a.
Garza, Jorge, Carl A. Fahlstrom, Rubicelia Vargas, Jeffrey A. Nichols, and David A. Dixon. "ORBITALS FROM MOLECULAR ORBITAL AND DENSITY FUNCTIONAL THEORIES FOR IONIC SYSTEMS." In Reviews of Modern Quantum Chemistry, 1508–36. WORLD SCIENTIFIC, 2002. http://dx.doi.org/10.1142/9789812775702_0050.
Тези доповідей конференцій з теми "Ionic-Molecular systems":
Szwalek, Jamison L., Ryan C. Sun Chee Fore, Kihyun Kim, and Ana I. Sirviente. "Mechanical Degradation Effects on Turbulent Flows With Macro-Molecular Polymer Structures." In ASME 2004 Heat Transfer/Fluids Engineering Summer Conference. ASMEDC, 2004. http://dx.doi.org/10.1115/ht-fed2004-56432.
Kohanoff, Jorge, Emilio Artacho, Károly Tokési, and Béla Sulik. "First-principles molecular dynamics simulations of the interaction of ionic projectiles with liquid water and ice." In RADIATION DAMAGE IN BIOMOLECULAR SYSTEMS: Proceedings of the 5th International Conference (RADAM 2008). AIP, 2008. http://dx.doi.org/10.1063/1.3058991.
Piccoli, Vinicius, and Leandro Martínez. "Solvation of different folding states of ubiquitin by EMIMDCA: a study using minimum distance distribution functions." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202043.
Bello, Ayomikun, Alexander Rodionov, Anastasia Ivanova, and Alexey Cheremisin. "Experimental Investigation and Molecular Dynamics of the Fluid-Fluid Interactions Between Binary Surfactant Systems for EOR." In GOTECH. SPE, 2024. http://dx.doi.org/10.2118/219237-ms.
Sierra, Alfonso, Hope Scott, Darwin Pray, Zachary Polus, and Patricia Iglesias. "Effects of Surface Finish and Molecular Structure on the Lubricating Ability of Borate-Based Protic Ionic Liquids." In ASME 2022 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/imece2022-95163.
Doi, Kentaro, and Satoyuki Kawano. "Theoretical Development of Predicted Iteration Method for Considering Electron Dynamics in Quantum Molecular Dynamics." In ASME-JSME-KSME 2011 Joint Fluids Engineering Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/ajk2011-36033.
Zhang, Ning, Cong Chen, Yujing Feng, Qingnan Pang, and Weizhong Li. "Molecular Dynamics Simulation of the Hydrogen Bonding Structure of Water Molecules Inside Carbon Nanotube." In ASME 2013 11th International Conference on Nanochannels, Microchannels, and Minichannels. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/icnmm2013-73032.
Chen, Z., J. M. MacInnes, B. O’Sullivan, and P. Zhou. "Design and Performance of a Folding Flow Network Micromixer." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-68914.
Freeman, Eric C., Michael K. Philen, and Donald J. Leo. "Combined Modeling of Bilayer Networks for Sensing Applications." In ASME 2012 Conference on Smart Materials, Adaptive Structures and Intelligent Systems. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/smasis2012-8115.
Alghunaim, Etaf, Ozan Uzun, Hossein Kazemi, and J. Frederick Sarg. "Cost-Effective Chemical EOR for Heterogenous Carbonate Reservoirs Using a Ketone-Surfactant System." In SPE Annual Technical Conference and Exhibition. SPE, 2021. http://dx.doi.org/10.2118/205910-ms.
Звіти організацій з теми "Ionic-Molecular systems":
Chefetz, Benny, Baoshan Xing, Leor Eshed-Williams, Tamara Polubesova, and Jason Unrine. DOM affected behavior of manufactured nanoparticles in soil-plant system. United States Department of Agriculture, January 2016. http://dx.doi.org/10.32747/2016.7604286.bard.