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We present a theoretical model for the evolution of mixture concentrations in a micro-pervaporation device, similar to those recently presented experimentally. The described device makes use of the pervaporation of water through a thin PDMS…
The Ragot-Cortona model of local correlation energy (J. Chem. Phys. 121, 7671 (2004)) revisits the initial approach of Colle and Salvetti [Theo. Chim. Acta 37, 329 (1975)] in order to reinstate the kinetic contribution Tc to the total…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
It is shown that the Shan-Chen (SC) model for non-ideal lattice fluids can be made compliant with a pseudo free-energy principle by simple addition of a gradient force, whose expression is uniquely specified in terms of the fluid density.…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
A central aim of multiscale modeling is to use results from the Schr\"odinger Equation to predict phenomenology on length scales that far exceed those of typical molecular correlations. In this work, we present a new approach rooted in…
We establish the boundedness of solutions of reaction-diffusion systems with quadratic (in fact slightly super-quadratic) reaction terms that satisfy a natural entropy dissipation property, in any space dimension N>2. This bound imply the…
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…
This article presents a numerical simulation of solvent diffusion in transition metal dichalcogenide based nanomaterials during solvothermal reaction, leading to layer exfoliation and, consequently, a reduction in the average nanoparticle…
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived…
We study the deformation and breakup of an axisymmetric electrolyte drop which is freely suspended in an infinite dielectric medium and subjected to an imposed electric field. The electric potential in the drop phase is assumed small, so…
A possibility for the observation of so-called structure resonances (SR) in electrolytes arising due to relative motion of the cluster charged nucleus and its solvation shell is demonstrated. The discussed method considers the resonant…
Conventional methods to determine non-perturbative parameters in QCD, such as the different variants of QCD sum rules or the minimal hadronic approximation, combine a certain degree of matching to QCD with inputs from hadronic parameters.…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
In the self-consistent continuum solvation (SCCS) approach ($\textit{J. Chem. Phys.}$ 136, 064102 (2012)), the analytical expressions of the local solute-solvent interface functions determine the interface function and dielectric function…
We report a development of a new fast surface-based method for numerical calculations of solvation energy of biomolecules with a large number of charged groups. The procedure scales linearly with the system size both in time and memory…
We present results on the accurate one-dimensional (1D) modeling of simple atomic and molecular systems excited by strong laser fields. We use atomic model potentials that we derive from the corrections proposed earlier using the reduced…
This paper introduces a new model for highly accurate distribution voltage solutions, coined as a parameterized linear power flow model. The proffered model is grounded on a physical model of linear power flow equations, and uses…
Pairing plays a central role in nuclear systems. The simplest model for the pairing is the constant-pairing Hamiltonian. The aim of the present paper is to include the continuum single particle level density in the constant pairing…