Related papers: Solvation in the Large Box Limit
The Inozemtsev limit (IL) or the scaling limit is known to be a procedure applied to the elliptic Calogero Model. It is a combination of the trigonometric limit, infinite shifts of particles coordinates and rescalings of the coupling…
The finite-size critical properties of the ${\cal O}(n)$ vector $\phi^4$ model, with long-range interaction decaying algebraically with the interparticle distance $r$ like $r^{-d-\sigma}$, are investigated. The system is confined to a…
We present the first of two articles on the small volume fraction limit of a nonlocal Cahn-Hilliard functional introduced to model microphase separation of diblock copolymers. Here we focus attention on the sharp-interface version of the…
The treatment of the electron-nucleus interaction based on the Mott differential cross section was extended to account for effects due to screened Coulomb potentials, finite sizes and finite rest masses of nuclei for electrons above 200 keV…
In this study, we assess the influence of solvation on the accuracy and reliability of nuclear shielding calculations for amino acids in comparison to experimental data. We focus particularly on the performance of solvation methods for…
Near-critical binary mixtures containing ions and confined between two charged and selective surfaces are studied within a Landau-Ginzburg theory extended to include electrostatic interactions. Charge density profiles and the effective…
We consider electrostatic interactions in two classes of nanostructures embedded in a three dimensional space: (1) helical nanotubes, and (2) thin films with uniform bending (i.e., constant mean curvature). Starting from the atomic scale…
The structure and interactions in electrolytes at high concentration have implications from energy storage to biomolecular interactions. However many experimental observations are yet to be explained in these mixtures, which are far beyond…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Because of the potentially large number of important applications of nonlinear optics, researchers have expended a great deal of effort to optimize the second-order molecular nonlinear-optical response, called the hyperpolarizability. The…
We consider a class of particle systems which appear in various applications such as approximation theory, plasticity, potential theory and space-filling designs. The positions of the particles on the real line are described as a global…
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent…
The jamming transition of particles with finite-range interactions is characterized by a variety of critical phenomena, including power law distributions of marginal contacts. We numerically study a recently proposed simple model of…
Electrostatics in the solution phase is governed by free electrical charges such as ions, as well as by bound charges that arise when a polarizable medium responds to an applied field. In a local medium, described by a constant dielectric…
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…
We address the response of a random heteropolymer to preferential solvation of certain monomer types at the globule-solvent interface. For each set of monomers that can comprise the molecule's surface, we represent the ensemble of allowed…
We take issue with the conclusions in the recent publication by Savard et al. In the study, the authors implement a fully nonlinear charge- and energy-conserving implicit particle-in-cell method (ECC-IPIC), and use it to study the impact of…
We consider a binary system of small and large spheres of finite size in a continuous medium interacting via a non-negative potential. We work in the canonical ensemble and compute upper and lower bound for the free energy at finite and…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
The interaction between charged objects in an electrolyte solution is a fundamental question in soft matter physics. It is well-known that the electrostatic contribution to the interaction energy decays exponentially with object separation.…