Results 11 to 20 of about 28,557 (281)
Molecular theory of solvation: Methodology summary and illustrations [PDF]
Condensed Matter Physics, 2015 Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution.
A. Kovalenko
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Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient
Molecules, 2023 Charge scaling as an effective solution to the experiment–computation disagreement in molecular modelling of ionic liquids (ILs) could bring the computational results close to the experimental reference for various thermodynamic properties.
Zhaoxi Sun +8 more
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Liquids, 2023 There is a remarkable wealth of thermodynamic information in freely accessible databases, the LSER database being a classical example. The LSER, or Abraham solvation parameter model, is a very successful predictive tool in a variety of applications in ...
Costas Panayiotou +3 more
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Journal of Ionic Liquids, 2022 It has been increasingly common to investigate dynamic and thermodynamic properties of green solvents at atomistic scales with molecular simulation.
Zhaoxi Sun +5 more
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Sublimation/vaporization and solvation enthalpies of monosubstituted pyridine derivatives
Chemical Thermodynamics and Thermal Analysis, 2022 Different sectors, including medicine and display technology, utilize substituted pyridines. To establish the quality of products manufactured from pyridines, chemical thermodynamics of the solvation and evaporation enthalpies of the pyridines are ...
Rawand S. Abdullah, Boris N. Solomonov
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Thermodynamics of hydronium and hydroxide surface solvation [PDF]
Chemical Science, 2014 The concentration of hydronium and hydroxide at the water–air interface has been debated for a long time. Recent evidence from a range of experiments and theoretical calculations strongly suggests the water surface to be somewhat acidic. Using novel polarizable models we have performed potential of mean force calculations of a hydronium ion, a ...
Hub, Jochen S. +6 more
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Thermo, 2023 3D-RISM-KH molecular solvation theory based on statistical mechanics has been an engine of the multiscale methods framework, which also includes molecular simulation techniques.
Dipankar Roy, Andriy Kovalenko
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Solvation and chemical engineering thermodynamics [PDF]
Journal of the Chinese Institute of Chemical Engineers, 2007 Abstract With the continued advances in computational chemistry, solvation calculation from first principle methods is becoming a promising route for phase equilibrium modeling. However, except in a few instances, such an approach has not been widely adopted, which may be a consequence of the abstractness of solvation itself and also of the lack of a
Lin, Shiang-Tai +2 more
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Bunsen section thermodynamic model for hydrogen production by the sulfur-Iodine cycle [PDF]
, 2009 A model for the Bunsen section of the Sulfur – Iodine thermo-chemical cycle is proposed, where sulfur dioxide reacts with excess water and iodine to produce two demixing liquid aqueous phases (H2SO4 rich and HI rich) in equilibrium.
Baudouin, Olivier +7 more
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Quantum Chemical Microsolvation by Automated Water Placement
Molecules, 2021 We developed a quantitative approach to quantum chemical microsolvation. Key in our methodology is the automatic placement of individual solvent molecules based on the free energy solvation thermodynamics derived from molecular dynamics (MD) simulations ...
Miguel Steiner +3 more
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