Nonlinear effects in dipole solvation. I. Thermodynamics

Matyushov, Dmitry V.; Ladanyi, Branka M.
August 1997
Journal of Chemical Physics;8/1/1997, Vol. 107 Issue 5, p1362
Academic Journal
Constructs a Pade' truncation of perturbation expansions for thermodynamic potentials of molecular liquids using calculations of the solvation chemical potential of a dilute dipolar solute in a dipolar liquid. Inclusion of nonlinear solvation effects of dipolar saturation; Accommodation of polarizable solvents; Tests of the limiting case of electronically rigid solvent molecules.


Related Articles

  • An investigation of the influence of solute size and insertion conditions on solvation... Cann, N.M.; Patey, G.N. // Journal of Chemical Physics;5/15/1997, Vol. 106 Issue 19, p8165 

    Investigates the influence of solute size and insertion conditions on solvation thermodynamics. Integral equation theory for correlation functions and their gradients with respect to solute concentration; Relationship between gradients for solute insertion under different conditions;...

  • A perturbation theory for solvation thermodynamics: Dipolar-quadrupolar liquids. Matyushov, Dmitry V.; Voth, Gregory A. // Journal of Chemical Physics;8/22/1999, Vol. 111 Issue 8, p3630 

    Studies the thermodynamics of solvation of a dipole in hard sphere solvents with dipoles and quadropoles using the Pade approximation for the perturbation expansion of the solvation chemical potential and compared to Monte Carlo simulations. Effect of nonlinear solvation; Agreement between the...

  • Solutions to solvation. Covington, A. // Nature;6/13/1991, Vol. 351 Issue 6327, p534 

    Reviews the book `Thermodynamics of Solvation: Solution and Dissolution. Ions and Solvents. Structure and Energetics,' by G.A. Krestov.

  • A thermodynamic analysis of solvation in dipolar liquids. Matyushov, Dmitry V.; Schmid, Roland // Journal of Chemical Physics;9/15/1996, Vol. 105 Issue 11, p4729 

    The chemical potential of infinitely dilute dipole solvation is dissected into parts of cavity formation, dispersion forces, and dipolar interactions. It is this latter part whose treatment is improved here over previous models by applying the Padé approximation for the perturbation...

  • On the structure and thermodynamics of solvated monoatomic ions using a hybrid solvation model. Topol, I.A.; Tawa, G.J. // Journal of Chemical Physics;12/22/1999, Vol. 111 Issue 24, p10998 

    Studies the structure and thermodynamics of solvated monoatomic ions using a hybrid solvation model. Computational protocol; Structure and thermodynamics of ion-water clusters; Two-, three-, four-, five- and six-water cases; Relative and absolute hydration free energies; Behavior of the...

  • A study of the structure of water and its dependence on solutes, based on the isotope effects on solvation thermodynamics in water. Marcus, Y.; Ben-Naim, A. // Journal of Chemical Physics;11/1/1985, Vol. 83 Issue 9, p4744 

    The solvation of a particle in water, whether a ‘‘foreign’’ particle or a molecule of water, is expressed in terms of a non-hydrogen-bonding contribution to the pair potential and a contribution from hydrogen bonding. Only the latter depends on whether the water is H2O...

  • Solvation structure, thermodynamics, and conformational dependence of alanine dipeptide in aqueous solution analyzed with reference interaction site model theory. Cui, Qizhi; Smith, Vedene H. // Journal of Chemical Physics;1/1/2003, Vol. 118 Issue 1, p279 

    With the CHARMM22 (Chemistry at Harvard Macromolecular Mechanics) all-atom nonbonded potential parameters for alanine dipeptide solute and the transferable intermolecular potential model water for the solvent, the reference interaction site model (RISM) integral equations with the hypernetted...

  • Hydrophobic effect in a lattice model of aqueous solutions. Buzano, C.; Pretti, M. // Journal of Chemical Physics;8/15/2003, Vol. 119 Issue 7, p3791 

    We investigate a simple lattice fluid model of aqueous solutions in the mean-field approximation. In this model water molecules possess a tetrahedral symmetry with four bonding arms, and bond formation depends on both molecule orientations and local density. As far as water is concerned, the...

  • Perturbed hard-body fluid analysis of the global effects of solvation on conformational thermodynamics. McClain, Brian L.; Ben-Amotz, Dor // Journal of Chemical Physics;10/8/2002, Vol. 117 Issue 14, p6590 

    The molecular perturbed hard-body fluid (PHF) model is used to extract repulsive (cavity formation) and attractive (cohesive) solvent excess perturbations to the conformational equilibria of 1,2-dichloroethane (DCE) and trans-1,2-dichlorocyclohexane (T12D) dissolved in diethyl ether. This...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics