Related papers: Application of the level-set method to the implici…
The AGBNP2 implicit solvent model, an evolution of the Analytical Generalized Born plus Non-Polar (AGBNP) model we have previously reported, is presented with the aim of modeling hydration effects beyond those described by conventional…
We implement a data assimilation framework for integrating ice surface and terminus position observations into a numerical ice-flow model. The model uses the well-known shallow shelf approximation (SSA) coupled to a level set method to…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
Surface-subsurface flow models for hydrological applications solve a coupled multiphysics problem. This usually consists of some form of the Richards and shallow water equations. A typical setup couples these two nonlinear partial…
This paper presents a general and robust method for the fluid-structure interaction of membranes and shells undergoing large displacement and large added-mass effects by coupling an immersed-boundary method with a shell finite-element…
The modeling and simulation of two-phase flows is still an active research area, mainly when surface tension is present. One way to model the different phases is with interface capturing methods. Two well-established interface capturing…
We theoretically investigate homogeneous crystal nucleation in a solution containing a solute and a volatile solvent. The solvent evaporates from the solution, thereby continuously increasing the concentration of the solute. We view it as…
Dispersion of low-density rigid particles with complex geometries is ubiquitous in both natural and industrial environments. We show that while explicit methods for coupling the incompressible Navier-Stokes equations and Newton's equations…
We present accurate and mathematically consistent formulations of a diffuse-interface model for two-phase flow problems involving rapid evaporation. The model addresses challenges including discontinuities in the density field by several…
Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
Several implicit (continuum) solvent models are considered: the Polarized Continuum Model (PCM), the Surface Generalized Born model (SGB), and the COnductor-like Screening model (COSMO) as well as their implementation in the form of the…
A range of optimization cases of two-dimensional Stefan problems, solved using a tracking-type cost-functional, is presented. A level set method is used to capture the interface between the liquid and solid phases and an immersed boundary…
We design heat exchangers using level-set method based topology optimization. The heat exchange between two fluids in separate channels is maximized while constraining the pressure drop across each channel. The flow is modeled by an…
This paper presents the first energy-dissipative level-set method for the incompressible Navier-Stokes equations with surface tension. The methodology relies on the recently proposed concept of functional entropy variables. Discretization…
We implement the level set method for numerical simulation of the motion of a suspended particle convected by the fluid flow in a microchannel. The method automatically cope with the interactions between the particle and the channel walls.…
The seven-equation model is a compressible multiphase formulation that allows for phasic velocity and pressure disequilibrium. These equations are solved using a diffused interface method that models resolved multiphase flows. Novel…
In this work a solver for instationary two-phase flows on the basis of the extended Discontinuous Galerkin (extended DG/XDG) method is presented. The XDG method adapts the approximation space conformal to the position of the interface. This…
Recent measurements of microsphere interactions in diverse media suggest that the standard dielectric-continuum models of solution-phase interactions are fundamentally incomplete. Experiments indicate that the interactions of charged…
ESFEM is a method introduced in order to solve a linear advection-diffusion equation on an evolving two-dimensional surface with finite elements by using a moving grid with nodes sitting on and evolving with the surface. The evolution of…