Related papers: Implicit solvation model for density-functional st…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
Metallic nanocrystals (NCs) are useful instruments for light manipulation around the visible spectrum. As their plasmonic resonances depend heavily on the NC geometry, modern fabrication techniques afford a great degree of control over…
A novel finite element framework is proposed for the numerical simulation of two phase flows with surface tension. The Level-Set (LS) method with piece-wise quadratic (P2) interpolation for the liquid-gas interface is used in order to reach…
Modelling interfacial dynamics with soluble surfactants in a multiphase system is a challenging task. Here, we consider the numerical approximation of a phase-field surfactant model with fluid flow. The nonlinearly coupled model consists of…
Multi-component fluid flow simulations in multi-scale porous structures often involve regions that are under-resolved at practical computational resolutions. Accurately capturing the contributions from these unresolved regions is critical.…
We propose a two-dimensional flow model of a viscous fluid between two close moving surfaces. We show, using a formal asymptotic expansion of the solution, that its asymptotic behavior, when the distance between the two surfaces tends to…
Implicit solvent models, such as Poisson-Boltzmann models, play important roles in computational studies of biomolecules. A vital step in almost all implicit solvent models is to determine the solvent-solute interface, and the solvent…
In this paper, we investigate numerically a diffuse interface model for the Navier-Stokes equation with fluid-fluid interface when the fluids have different densities \cite{Lowengrub1998}. Under minor reformulation of the system, we show…
The stability of most surface-tension-driven interfacial flow simulations is governed by the capillary time-step constraint. This concerns particularly small-scale flows and, more generally, highly-resolved liquid-gas simulations with…
We examine statics and dynamics of phase-separated states of dilute binary mixtures using density functional theory. In our systems, the difference in the salvation chemical potential $\Delta\mu_s$ between liquid and gas is considerably…
Implicit solvent models (ISMs) promise to deliver the accuracy of explicit solvent simulations at a fraction of the computational cost. However, despite decades of development, their accuracy has remained insufficient for many critical…
We present a novel fully implicit hybrid finite volume/finite element method for incompressible flows. Following previous works on semi-implicit hybrid FV/FE schemes, the incompressible Navier-Stokes equations are split into a pressure and…
We introduce a novel approach to simulate the interaction between fluids and thin elastic solids without any penetration. Our approach is centered around an optimization system augmented with barriers, which aims to find a configuration…
A framework is developed to allow emulsification to be used to fabricate functional structures from, and study the properties of, pristine layered nanosheets. Liquid-exfoliated few-layer graphene and MoS2 are demonstrated to stablize…
Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…
Mobile robots operating indoors must be prepared to navigate challenging scenes that contain transparent surfaces. This paper proposes a novel method for the fusion of acoustic and visual sensing modalities through implicit neural…
Implicit particle-in-cell codes offer advantages over their explicit counterparts in that they suffer weaker stability constraints on the need to resolve the higher frequency modes of the system. This feature may prove particularly valuable…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the…
New diffuse interface and sharp interface models for soluble and insoluble surfactants fulfilling energy inequalities are introduced. We discuss their relation with the help of asymptotic analysis and present an existence result for a…