Related papers: Some challenges of diffused interfaces in implicit…
We study numerically and experimentally the breakup of a pendant droplet loaded with a soluble surfactant. We consider the limit in which surfactant sorption is limited only by diffusion. Surfactant transfer toward the interface is enhanced…
We present a loosely coupled approach for the solution of fluid-structure interaction problems between a compressible flow and a deformable structure. The method is based on staggered Dirichlet-Neumann partitioning. The interface motion in…
To simulate the transient enhanced diffusion near the surface or interface, a set of equations describing the impurity diffusion and quasichemical reactions of dopant atoms and point defects in ion-implanted layers is proposed and analyzed.…
We present a hybrid Volume-of-Fluid (VoF) Phase-Field method for general soluble surfactant-laden interfacial flows. The scheme retains the VoF method for interface tracking and momentum solution, while a diffused Phase-Field serves as a…
We propose a new diffuse interface model for simulating an inductionless magnetohydrodynamic (MHD) free surface problem. By using the Onsager's variational principle and the laws of thermodynamics, we derive a thermodynamically consistent…
The energy functional, the governing partial differential equation(s) (PDE), and the boundary conditions need to be consistent with each other in a modeling system. In electrolyte solution study, people usually use a free energy form of an…
Nuclear binding energies and two-neutron separation energies are analyzed starting from the liquid-drop model and the nuclear shell model in order to describe the global trends of the above observables. We subsequently concentrate on the…
We provide a tight-binding model parametrization for black phosphorus (BP) with an arbitrary number of layers. The model is derived from partially self-consistent $GW_0$ approach, where the screened Coulomb interaction $W_0$ is calculated…
The standard Maxwell formulation of the problem of polarized dielectrics suffers from a number of difficulties, both conceptual and practical. These difficulties are particularly significant in the case of liquid interfaces, where the…
We define the dielectric constant (susceptibility) that should enter the Maxwell boundary value problem when applied to microscopic dielectric interfaces. The dielectric constant (susceptibility) of the interface is defined by exact…
Coherency misfit stresses and their related anisotropies are known to influence the equilibrium shapes of precipitates. Additionally, mechanical properties of the alloys are also dependent on the shapes of the precipitates. Therefore, in…
We consider the Poisson-Boltzmann equation in a periodic cell, representative of a porous medium. It is a model for the electrostatic distribution of $N$ chemical species diluted in a liquid at rest, occupying the pore space with charged…
Interactions between surfaces and proteins occur in many vital processes and are crucial in biotechnology: the ability to control specific interactions is essential in fields like biomaterials, biomedical implants and biosensors. In the…
Shape coexistence has been a subject of great interest in nuclear physics for many decades. In the context of the nuclear shell model, intruder excitations may give rise to remarkably low-lying excited $0^+$ states associated with different…
In this work, a systematic protocol is proposed to automatically parametrize implicit solvent models with polar and nonpolar components. The proposed protocol utilizes the classical Poisson model or the Kohn-Sham density functional theory…
In this paper we study a system of advection-diffusion equations in a bulk domain coupled to an advection-diffusion equation on an embedded surface. Such systems of coupled partial differential equations arise in, for example, the modeling…
Effective interface conditions for a periodically voided thin layer separating two homogeneous bulk regions are derived for the elastic wave equation by taking the simultaneous limit of vanishing layer periodicity and layer thickness. The…
Evaluating accessible conformational space is computationally expensive and thermal motions are partly neglected in computer models of molecular interactions. This produces error into the estimates of binding strength. We introduce a method…
We present an extension to the Poisson-Boltzmann model where the dipolar features of solvent molecules are taken explicitly into account. The formulation is derived at mean-field level and can be extended to any order in a systematic…
Phoretic colloids self-propel thanks to surface flows generated in response to surface gradients (thermal, electrical, or chemical), that are self-induced and/or generated by other particles. Here we present a scalable and versatile…