Related papers: The Anisotropic Interface Continuum Solvation Mode…
We study ionic liquids interacting with electrified interfaces. The ionic fluid is modeled as a Coulomb lattice gas. We compare the ionic density profiles calculated using a popular modified Poisson-Boltzmann equation with the explicit…
In this article we present a system of coupled non-linear PDEs modeling an anisotropic electrokinetic flow. We show the existence of suitable weak solutions in three spatial dimensions, that is weak solutions which fulfill an energy…
We study anisotropies of helicity modulus, excitation spectrum, sound velocity and angle-resolved luminescence spectrum in a two-dimensional system of interacting excitons in a periodic potential. Analytical expressions for anisotropic…
We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…
We determine the interface tension for the 100, 110 and 111 interface of the simple cubic Ising model with nearest-neighbour interaction using novel simulation methods. To overcome the droplet/strip transition and the droplet nucleation…
A new particle-based sampling and approximate inference method, based on electrostatics and Newton mechanics principles, is introduced with theoretical ground, algorithm design and experimental validation. This method simulates an…
Anions generally associate more favorably with the air-water interface than cations. In addition to solute size and polarizability, the intrinsic structure of the unperturbed interface has been discussed as an important contributor to this…
The air-water interface is a highly prevalent phase boundary with a far-reaching impact on natural and industrial processes. Water molecules behave differently at the interface compared to the bulk, exhibiting anisotropic orientational…
The purpose of this work is the development of a self-consistent multi-physics modeling framework for ICP discharges. Unlike a monolithic approach, the hydrodynamics and electromagnetic field are handled by separate solvers, all developed…
A previously-developed hybrid particle-continuum method [J. B. Bell, A. Garcia and S. A. Williams, SIAM Multiscale Modeling and Simulation, 6:1256-1280, 2008] is generalized to dense fluids and two and three dimensional flows. The scheme…
We consider a planar two-dimensional system between two media with different dielectric constants and in the presence of a third dielectric medium separated by a nonplanar interface. Extending a perturbative method for solving Poisson's…
Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these…
Heterogeneous anisotropic diffusion problems arise in the various areas of science and engineering including plasma physics, petroleum engineering, and image processing. Standard numerical methods can produce spurious oscillations when they…
In this paper, we introduce tensor involved peridynamics, a unified framework for simulating both isotropic and anisotropic materials. While traditional peridynamics models effectively simulate isotropic materials, they face challenges with…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…
A new anisotropic mesh adaptation strategy for finite element solution of elliptic differential equations is presented. It generates anisotropic adaptive meshes as quasi-uniform ones in some metric space, with the metric tensor being…
An equivalent circuit model for Frequency Selective Surfaces (FSS) comprising anisotropic elements is presented. The periodic surface is initially simulated with an arbitrary azimuthal incidence angle and its surface impedance matrix is…
The immersed interface method (IIM) for fluid-structure interaction imposes discontinuities in the fluid stress along immersed boundaries that are generated by forces concentrated along those boundaries. For a viscous incompressible fluid,…
We present a numerical implementation of the infinite-range exterior complex scaling (irECS) [Phys. Rev. A 81, 053845 (2010)] as an efficient absorbing boundary to the time-dependent complete-active-space self-consistent field (TD-CASSCF)…