Related papers: Effects of Bridge Functions on Radial Distribution…
Properties of classical molecular systems can be calculated with integral equation theories based on the Ornstein-Zernike (OZ) equation and a complementing closure relation. One such closure relation is the hyper netted chain (HNC)…
A method to obtain (approximate) analytical expressions for the radial distribution functions in a multicomponent mixture of additive hard spheres that was recently introduced is used to obtain the direct correlation functions and bridge…
We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere…
In the paper a bridge functional for the closure relation of the three-dimensional reference interaction model (3DRISM) equations is proposed. The effectiveness of the bridge for the aqueous solutions of the carbon nanomaterials is tested.…
We address the problem of predicting the solvation free energy and equilibrium solvent density profile in fews minutes from the molecular density functional theory beyond the usual hypernetted-chain approximation. We introduce a bridge…
The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or equivalently in the homogenous reference fluid of molecular…
Hydrodynamic density functional theory (DFT) is applied to analyse dynamic contact angles of droplets in order to assess its predictive capability regarding wetting phenomena at the microscopic scale and to evaluate its feasibility for…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
In this work we present a numerical study, based on molecular dynamics simulations, to estimate the freezing point of hard spheres and hypersphere systems in dimension D = 4, 5, 6 and 7. We have studied the changes of the Radial…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
Self-diffusion and radial distribution functions are studied in a strongly confined Lennard-Jones fluid. Surprisingly, in the solid-liquid phase transition region, where the system exhibits dynamic coexistence, the self-diffusion constants…
We present methodologies for calculating the direct correlation function, c(1,2), the cavity function, y(1,2), and the bridge function, b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present results for the…
Analytical expressions for radial distribution function (RDF) are of critical importance for various applications, such as development of the perturbation theories for equilibrium properties. Theoretically, RDF expressions for…
We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…
Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…
A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of…
We have studied the structure and thermodynamic properties of isotropic three-dimensional core-softened fluid by using the second-order Ornstein-Zernike integral equations completed by the hypernetted chain and Percus-Yevick closures. The…
The properties of one-dimensional liquids are studied for several interaction potentials for which, under certain assumptions, the properties of the system admit an analytical solution. The studied potentials are the triangle-well and the…
The density-functional theory proves that an ion-electron mixture can be treated as a one-component liquid interacting only via a {\it pairwise} interaction in the evaluation of the ion-ion radial distribution function (RDF), and provides a…
The electron-electron pair distribution functions (PDF) of the 2-D electron fluid (2DEF) in the quantum regime (at T=0) are calculated using a classical-map-hyper-netted-chain (CHNC) scheme and compared with currently available Quantum…