Related papers: Generalizing The Mean Spherical Approximation as a…
Non-local electrostatic interactions associated with the finite solvent size and ion polarizability are investigated within the mean-field linear response theory. To this end, we introduce a field theoretic model of a polar liquid composed…
Efficient, accurate, and adaptable implicit solvent models remain a significant challenge in the field of molecular simulation. A recent implicit solvent model, IS-SPA, based on approximating the mean solvent force using the superposition…
We introduce a novel concept, the minimal molecular surface (MMS), as a new paradigm for the theoretical modeling of biomolecule-solvent interfaces. When a less polar macromolecule is immersed in a polar environment, the surface free energy…
This paper investigates solutions of hyperbolic diffusion equations in $\mathbb{R}^3$ with random initial conditions. The solutions are given as spatial-temporal random fields. Their restrictions to the unit sphere $S^2$ are studied. All…
In the field of corona discharges, the complex chemical mechanisms inside the ionization region have prompted the development of simplified models to replicate the macroscopic effects of ion generation, thereby reducing the computational…
The Poisson-Boltzmann mean-field description of ionic solutions has been successfully used in predicting charge distributions and interactions between charged macromolecules. While the electrostatic model of charged fluids, on which the…
The standard model for diffuse charge phenomena in colloid science, electrokinetics and biology is the Poisson-Boltzmann mean-field theory, which breaks down for multivalent ions and large surface charge densities due to electrostatic…
In this paper, we examine the Sample Average Approximation (SAA) procedure within a framework where the Monte Carlo estimator of the expectation is biased. We also introduce Multilevel Monte Carlo (MLMC) in the SAA setup to enhance the…
We develop a general description of how information propagates through a magnetohydrodynamic (MHD) system based on the method of characteristics and use that to formulate numerical boundary conditions (BCs) that are intrinsically consistent…
Considering the example of interacting Brownian particles we present a linear response derivation of the boundary condition for the corresponding hydrodynamic description (the diffusion equation). This requires us to identify a non-analytic…
A multi-scale meshfree particle method for macroscopic mean field approximations of generalized interacting particle models is developed and investigated. The method is working in a uniform way for large and small interaction radii. The…
The MSA system of coordinates [1] for the M Q-solution [2] is proved to be the unique solution of certain partial differential equation with boundary and asymptotic conditions. Such a differential equation is derived from the orthogonality…
Motivated by the AdS/CFT correspondence, we use Monte Carlo simulation to investigate the Ising model formulated on tessellations of the two-dimensional hyperbolic disk. We focus in particular on the behavior of boundary-boundary…
Ion mixtures require an exclusion core to avoid collapse. The Debye Hueckel theory, where ions are point charges, is accurate only in the limit of infinite dilution. The MSA is the embedding of hard cores into DH, is valid for higher…
The correlation entropy as a functional of radial distribution function $g(r)$ (or the total correlation function $h(r)=g(r)-1$) in classical fluids has been obtained from the second Legendre transform of the grand potential. We focus on…
Periodic Boundary Conditions (PBC) introduce well-known lattice artifacts. We present a novel Pseudoperiodic Spherical Boundary Condition (SBC) that is perfectly isotropic. Through detailed comparative simulations, we demonstrate that SBC…
Approximate scattering functions for polydisperse ionic colloidal fluids are obtained by a corresponding states approach. This assumes that all pair correlation functions $g_{\alpha \beta}(r)$ of a polydisperse fluid are conformal to those…
The use of the hyperspherical harmonic (HH) basis in the description of bound states in an $A$-body system composed by identical particles is normally preceded by a symmetrization procedure in which the statistic of the system is taken into…
We consider the many-body spectra of interacting bosonic quantum fields on a lattice in the semiclassical limit of large particle number $N$. We show that the many-body density of states can be expressed as a coherent sum over oscillating…
The hierarchical reference theory (HRT) and the self-consistent Ornstein-Zernike approximation (SCOZA) are two liquid state theories that both furnish a largely satisfactory description of the critical region as well as the phase…