Related papers: Cavity-free continuum solvation: implementation an…
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…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
This paper presents a novel methodology for the direct numerical modeling and simulation of turbulent flows. The kinetic model equation is firstly extended to turbulent flow with the account of coupled evolution of kinetic, thermal, and…
A high order wavelet integral collocation method (WICM) is developed for general nonlinear boundary value problems in physics. This method is established based on Coiflet approximation of multiple integrals of interval bounded functions…
We propose a nonlinear Discrete Duality Finite Volume scheme to approximate the solutions of drift diffusion equations. The scheme is built to preserve at the discrete level even on severely distorted meshes the energy / energy dissipation…
Classical polarizable approaches have become the gold standard for simulating complex systems and processes in the condensed phase. These methods describe intrinsically dissipative polarizable media, requiring a formal definition within the…
We consider a parabolic non-local free boundary problem that has been derived as a limit of a bulk-surface reaction-diffusion system which models cell polarization. In previous papers, we have established well-posedness of this problem and…
A general approach to a solution of few- and many-body scattering problems based on a continuum-discretization procedure is described in detail. The complete discretization of continuous spectrum is realized using stationary wave packets…
A new flamelet model is developed for sub-grid modeling and coupled with the resolved flow for turbulent combustion. The model differs from current models in critical ways. (i) Non-premixed flames, premixed flames, or multi-branched flame…
We construct a directional spin wavelet framework on the sphere by generalising the scalar scale-discretised wavelet transform to signals of arbitrary spin. The resulting framework is the only wavelet framework defined natively on the…
We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of…
This paper studies a very flexible model that can be used widely to analyze the relation between a response and multiple covariates. The model is nonparametric, yet renders easy interpretation for the effects of the covariates. The model…
The accuracy and stability of implicit CFD codes are frequently impaired by the decoupling between variables, which can ultimately lead to numerical divergence. Coupled solvers, which solve all the governing equations simultaneously, have…
A quantum particle moving under the influence of singular interactions on embedded surfaces furnish an interesting example from the spectral point of view. In these problems, the possible occurrence of a bound state is perhaps the most…
In this work, we develop a neural-physics solver based on finite volume method (FVM), namely NeuralFVM, for turbulent flows by implementing the standard $k$-$\omega$ model designed for efficient Graphics Processing Unit (GPU) execution. The…
The kinetics of interfaces in alloy solidification pose a classic free boundary problem. This paper introduces an approach that amalgamates the distinctive characteristics of sharp and diffuse interface models. The motion of the diffuse…
In the present work, we propose a consistent and conservative model for multiphase and multicomponent incompressible flows, where there can be arbitrary numbers of phases and components. Each phase has a background fluid called the pure…
In this paper, diffusion in polymer solutions undergoing evaporation of solvent is modeled as a coupled heat and mass transfer problem with moving boundary condition within the framework of nonequilibrium thermodynamics. The proposed…
We study orbit-finite systems of linear equations, in the setting of sets with atoms. Our principal contribution is a decision procedure for solvability of such systems. The procedure works for every field (and even commutative ring) under…
In this paper, the authors study the limit of a sharp interface model for the solvation of charged molecules in an implicit solvent as the number of solute molecules and the size of the surrounding box tend to infinity. The energy is given…