Related papers: Pressure Correction for Solvation Theories
More than half of a century has passed since the free energy of classical fluids defined by second Legendre transform was derived as a functional of density-density correlation function. It is now becoming an increasingly significant issue…
The high-energy tail of the distribution of solute-solvent interaction energies is poorly characterized for condensed systems, but this tail region is of principal interest in determining the excess free energy of the solute. We introduce…
The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is…
We subject to scrutiny the physical consistency of adopting the perfect-gas thermodynamic model within self-gravitation circumstances by studying the fluid statics of a self-gravitating isothermal sphere with the van der Waals'…
Contrary to the case of solids and gases, where Debye theory and kinetic theory offer a good description for most of the physical properties, a complete theoretical understanding of the vibrational and thermodynamic properties of liquids is…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
We investigate the transient bubbles that spontaneously appear in a simple liquid using molecular simulations. The objective is to deduce the free-energy of formation of the bubbles $W(s)$ from the bubble size distribution $p(s)$ through…
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are…
Building on a quasi-chemical formulation of solution theory, this paper proposes a self consistent molecular field theory for packing problems in classical liquids, and tests the theoretical predictions for the excess chemical potential of…
Using computer simulations, we validate a simple free energy model that can be analytically solved to predict the equilibrium size of self-limiting clusters of particles in the fluid state governed by a combination of short-range attractive…
Water can exist in a metastable liquid state under tension for long times before the system relaxes into the vapor via cavitation, i.e., bubble nucleation. Microscopic information on the cavitation process can be extracted from experimental…
The group-theoretic approach is used to construct exact solutions to perfect fluid equations invariant under the Schrodinger group, or the l-conformal Galilei group, or the Lifshitz group. In each respective case, the velocity vector field…
In this work, we consider the pressure of Coulomb systems, in which particles interact via a volume-dependent potential (in particular, the Ewald potential). We confirm that the expression for virial pressure should be corrected in this…
This contribution briefly reviews some recent work demonstrating the partial breakdown of the colloidal fluid <--> atomic fluid analogy. The success of liquid state theory for atomic fluids stems in part from the van der Waals picture,…
Static spherically symmetric perfect fluid solutions are studied in metric $f(R)$ theories of gravity. We show that pressure and density do not uniquely determine $f(R)$ ie. given a matter distribution and an equation state, one cannot…
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal…
We propose a systematic, {\em a priori} approach to the problem of the calculation of solvation energies using continuum dielectric models coupled to quantum mechanical description of reacting molecules. Our method does not rely on…
We use a new configuration-based version of linear response theory to efficiently solve self-consistent mean field equations relating an effective single particle potential to the induced density. The versatility and accuracy of the method…
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. Beginning with a molecular interaction…
The nucleation of vapor bubbles within a superheated fluid is studied using density functional theory. The nudged elastic band technique is used to find the minimum energy pathway from the metastable uniform liquid to the stable uniform gas…