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Integral Equation Theories of Diffusion and Solvation for Molecular Liquids
Integral Equation Theories of Diffusion and Solvation for Molecular Liquidsopenaire +1 more source
Molecular Theory of Solvation and Solvation Dynamics in a Binary Dipolar Liquid
Journal of Chemical Physics, 1991 Both the equilibrium and the dynamical aspects of solvation of a classical ion in a dense binary dipolar liquid are investigated by using a molecular theory. The theory properly includes the differing inter- and intramolecular correlations that are present in a binary mixture.
Chandra, A, Bagchi, B
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Efficient Treatment of Solvation Shells in 3D Molecular Theory of Solvation
Journal of Computational Chemistry, 2012AbstractWe developed a technique to decrease memory requirements when solving the integral equations of three‐dimensional (3D) molecular theory of solvation, a.k.a. 3D reference interaction site model (3D‐RISM), using the modified direct inversion in the iterative subspace (MDIIS) numerical method of generalized minimal residual type.
Andriy Kovalenko +2 more
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Diffusion theory of molecular liquids in the energy representation and application to solvation dynamics [PDF]
The Journal of Chemical Physics, 2022 The generalized Langevin equation (GLE) formalism is a useful theoretical fundament for analyzing dynamical phenomena rigorously. Despite the systematic formulation of dynamics theories with practical approximations, however, the applicability of GLE-based methods is still limited to simple polyatomic liquids due to the approximate treatment of ...
Kazuya Okita +2 more
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Solvation pressure in spherical mesopores: Macroscopic theory and molecular simulations
AIChE Journal, 2020 AbstractFluids adsorbing in nanoporous solids cause high solvation pressures that deform the solids and affect properties of the fluids themselves. We calculate solvation pressure of nitrogen adsorbed at 77.4 K in spherical silica mesopores using two methods: the macroscopic Derjaguin–Broekhoff–de Boer theory and molecular simulations.
Alina Emelianova +2 more
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Molecular Density Functional Theory of Solvation: From Polar Solvents to Water
Journal of Chemical Physics, 2011A classical density functional theory approach to solvation in molecular solvent is presented. The solvation properties of an arbitrary solute in a given solvent, both described by a molecular force field, can be obtained by minimization of a position and orientation-dependent free-energy density functional.
Rodolphe Vuilleumier +2 more
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Molecular theory of nonpolar solvation dynamics
The Journal of Chemical Physics, 1994 Recently Berg and co-workers have reported interesting time resolved studies of ultrafast solvation dynamics in a completely nonpolar liquid. The relevant time correlation function was found to exhibit many fascinating properties. It was biphasic and highly nonexponential in the supercooled liquid near the glass transition temperature.
Bagchi, Biman
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, 2004 Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration,
Hirata, Fumio
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