Related papers: Weighted-density functionals for cavity formation …
We propose a new reduced model for gravity-driven free-surface flows of shallow elastic fluids. It is obtained by an asymptotic expansion of the upper-convected Maxwell model for elastic fluids. The viscosity is assumed small (of order…
This paper determines the excess free energy associated with the formation of a spherical cavity in a hard sphere fluid. The solvation free energy can be calculated by integration of the structural changes induced by inserting the cavity…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Unfortunately, yes, it is. In ref.[1] it has been shown that without fixing the reaction-amplitude phase, many combinations of partial waves at neighboring energies in single-energy, single-channel partial wave analysis reproduce…
We present a realistic expanding source model with nine parameters that are necessary and sufficient to describe the main physics occuring during hydrodynamical freezeout of the excited hadronic matter produced in relativistic heavy-ion…
According to time-dependent density functional theory, the exact exchange-correlation kernel f$_{xc}$(n, q, $\omega$) determines not only the ground-state energy but also the excited-state energies/lifetimes and time-dependent linear…
In this article, we implement a recently developed non-equilibrium chemical kinetics model \cite{singhmodeldevelopment2019} based on \textit{ab initio} simulation data and perform verification studies. Direct molecular simulation data is…
We study the response of a model micro-electrochemical cell to a large ac voltage of frequency comparable to the inverse cell relaxation time. To bring out the basic physics, we consider the simplest possible model of a symmetric binary…
We construct a new phase-field model for the solvation of charged molecules with a variational implicit solvent. Our phase-field free-energy functional includes the surface energy, solute-solvent van der Waals dispersion energy, and…
We use a simple generic model to study the desorption of atoms from a solid surface in contact with a liquid, by using a combination of Monte Carlo and molecular dynamics simulations. The behavior of the system depends on two parameters:…
We present a brief review of the classical density functional theory of atomic and molecular fluids. We focus on the application of the theory to the determination of the solvation properties of arbitrary molecular solutes in arbitrary…
A new mathematical model for non-equilibrium evaporation/condensation including boiling effect is proposed. A simplified differential-algebraic system of equations is obtained. A code to solve numerically this differential-algebraic system…
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…
This paper studies the diffusion approximation, non-equilibrium model of radiation hydrodynamics derived by Buet and Despr\'es (J. Quant. Spectrosc. Radiat. Transf. 85 (2004), no. 3-4, 385-418). The latter describes a non-relativistic…
Energy nonlinearity and resolution in liquid scintillator (LS) detectors are correlated and particle-dependent. A unified energy response model for liquid scintillator detectors has been presented in details. This model has advanced a…
Within the framework of building energy assessment, this article proposes to use a derivative based sensitivity analysis of heat transfer models in a building envelope. Two, global and local, estimators are obtained at low computational…
Weighting methods are popular tools for estimating causal effects; assessing their robustness under unobserved confounding is important in practice. In the following paper, we introduce a new set of sensitivity models called "variance-based…
We investigate the solvation of a hard spherical cavity, of radius $R$, immersed in a fluid for which the interparticle forces are short ranged. For thermodynamic states lying close to the liquid binodal, where the chemical potential…
A new parameter-free method is proposed for treatment of single-particle resonances in the real-energy continuum shell model. This method yields quasi-bound states embedded in the continuum which provide a natural generalization of weakly…
We present extensive Molecular Dynamics simulation results for the structure, static and dynamical response of a droplet of 1000 soft spheres carrying extended dipoles and confined to spherical cavities of radii $R=2.5$, 3, and 4 nm…