Related papers: First-principles molecular dynamics simulations at…
A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…
We propose an efficient numerical method for the simulation of multi-phase flows with moving contact lines in three dimensions. The mathematical model consists of the incompressible Navier-Stokes equations for the two immiscible fluids with…
A two-phase, low-Mach-number flow solver is created and verified for variable-density liquid and gas with phase change. The interface is sharply captured using a split Volume-of-Fluid method generalized for a non-divergence-free liquid…
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…
The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the…
Conventional methods of quantum simulation involve trade-offs that limit their applicability to specific contexts where their use is optimal. In particular, the interaction picture simulation has been found to provide substantial asymptotic…
Understanding the evolution of electrified solid-liquid interfaces during electrochemical reactions is crucial. However, capturing the dynamic behavior of the interfaces with high temporal resolution and accuracy over long timescales…
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…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
In this paper we show and discuss the use of a versatile interaction potential approach coupled with an immersed boundary method to simulate a variety of flows involving deformable bodies. In particular, we focus on two kinds of problems,…
The simulation of certain flow problems requires a means for modeling a free fluid surface; examples being viscoelastic die swell or fluid sloshing in tanks. In a finite-element context, this type of problem can, among many other options,…
We discuss the scalable parallel solution of the Poisson equation within a Particle-In-Cell (PIC) code for the simulation of electron beams in particle accelerators of irregular shape. The problem is discretized by Finite Differences.…
We build a transient multidimensional multiphysical model based on continuum theories, involving the coupled mechanical, thermal and electrochemical phenomena occurring simultaneously in the discharge or charge of lithium-ion batteries. The…
We show existence and uniqueness of strong solutions to a Navier-Stokes/Cahn-Hilliard type system on a given two-dimensional evolving surface in the case of different densities and a singular (logarithmic) potential. The system describes a…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P.…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
We investigate the limiting behavior of the Navier-Stokes-Cahn-Hilliard model for binary-fluid flows as the diffuse-interface thickness passes to zero, in the presence of fluid-fluid-solid contact lines. Allowing for motion of such contact…