相关论文: Characterizations of sharp solute-solvent interfac…
In this article, we apply the binary level set method to the Variational Implicit Solvent Model (VISM), which is a theoretical and computational tool to study biomolecular systems with complex topology. Central in VISM is an effective free…
This study presents an efficient algebraic scheme known as MULES for sharp interface advection, verified against various schemes including first-order upwind, second-order central, van Leer flux limiter, and Geometric Volume-of-Fluid (VOF).…
The effective mixing behavior of solutes in porous media is fundamentally connected to the development of a local mixing interface between the two initial solutions, which is characterized by a complex lamellar structure. The deformation of…
We consider a system of two coupled parabolic PDEs introduced in [1] to model motility of eukaryotic cells. We study the asymptotic behavior of solutions in the limit of a small parameter related to the width of the interface in phase field…
Solvent often manifests itself as the key determinant of the kinetic aspect of molecular recognition process. While the solvent is often depicted as a source of barrier in the ligand recognition process by polar cavity, the nature of…
In this paper, we present a semi-implicit numerical solver for a first order hyperbolic formulation of two-phase flow with surface tension and viscosity. The numerical method addresses several complexities presented by the PDE system in…
The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200 years old. The advent of computational tools has greatly advanced the field, mainly through the use of Molecular Dynamics simulations. Despite the…
A second-order-accurate finite volume method, hybridized by blending an extended double-flux algorithm and a traditionally conservative scheme, is developed. In this scheme, hybrid convective fluxes as well as hybrid interpolation…
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous polar solvents, and ion solvation free energies in…
A comprehensive, semi-quantitative model for the thermodynamics of hydrophobic solvation is presented. The model is based on a very simple premise suggested by the scaled particle theory and treats both solute and solvent molecules as hard…
This paper presents a numerical analysis of the transition from selective withdrawal to viscous entrainment. In our model problem, an interface between two immiscible layers of equal viscosity is deformed by an axisymmetric withdrawal flow,…
This letter is concerned with asymptotic analysis of a PDE model for motility of a eukaryotic cell on a substrate. This model was introduced in [1], where it was shown numerically that it successfully reproduces experimentally observed…
We study the localisation of lattice polymer models near a permeable interface in two dimensions. Localisation can arise due to an interaction between the polymer and the interface, and can be altered by a preference for the bulk solvent on…
We study both diffuse and sharp liquid-vapor interfaces. The equilibrium equation of fluids is derived by using the principle of virtual work in a domain including the interfaces. For diffuse interfaces, the surface tension coefficient…
We propose the Compact Coupling Interface Method (CCIM), a finite difference method capable of obtaining second-order accurate approximations of not only solution values but their gradients, for elliptic complex interface problems with…
We prove that there are stationary solutions to the 2D incompressible free boundary Euler equations with two fluids, possibly with a small gravity constant, that feature a splash singularity. More precisely, in the solutions we construct…
We report on a combined atomistic molecular dynamics simulation and implicit solvent analysis of a generic hydrophobic pocket-ligand (host-guest) system. The approaching ligand induces complex wetting/dewetting transitions in the weakly…
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…
In this paper we combine a flexible covariant formulation of the shallow water equations with the semi-implicit numerical scheme developed over the years by Casulli and collaborators. After adopting an orthogonal, but non-orthonormal,…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…