Related papers: A Coarse-grained Model for Aqueous Two-phase Syste…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
We systematically derive an exact coarse-grained description for interacting particles with thermodynamically consistent stochastic dynamics, applicable across different observation scales, the mesoscopic and the macroscopic. We implement…
We describe a method to address efficiently problems of two-phase flow in the regime of low particle Reynolds number and negligible Brownian motion. One of the phases is an incompressible continuous fluid and the other a discrete…
We present an energy-stable scheme for numerically approximating the governing equations for incompressible two-phase flows with different densities and dynamic viscosities for the two fluids. The proposed scheme employs a scalar-valued…
A lattice Boltzmann model for amphiphilic fluid dynamics is presented. It is a ternary model, in that it conserves mass separately for each chemical species present (water, oil, amphiphile), and it maintains an orientational degree of…
A recently introduced particle-based model for fluid dynamics with continuous velocities is generalized to model immiscible binary mixtures. Excluded volume interactions between the two components are modeled by stochastic multiparticle…
In this paper, we report a Brownian dynamics simulation of the mobility-induced phase separation which occurs in a two-dimensional binary mixture of active soft Brownian particles, whose interactions are modeled by non-additive…
We use a coarse-grained molecular dynamics simulation to investigate the interaction between neutral or charged nanoparticles (NPs) and a vesicle consisting of neutral and negatively charged lipids. We focus on the interaction strengths of…
Coarse-grained, mesoscale simulations are invaluable for studying soft condensed matter because of their ability to model systems in which a background solvent plays a significant role but is not the primary interest. Such methods generally…
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…
We present a hydrodynamic theory for systems of dipolar active Brownian particles which, in the regime of weak dipolar coupling, predicts the onset of motility-induced phase separation (MIPS), consistent with Brownian dynamics (BD)…
Self-propelled particles that are subject to noise are a well-established generic model system for active matter. A homogeneous alignment field can be used to orient the direction of the self-propulsion velocity and to model systems like…
Active Brownian particles (ABPs) represent a minimal model of active matter consisting of self-propelled spheres with purely repulsive interactions and rotational noise. Here, we examine the pressure of ABPs in two dimensions in both closed…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
This study presents two different machine learning approaches for the modeling of hydrodynamic force on particles in a particle-laden multiphase flow. Results from particle-resolved direct numerical simulations (PR-DNS) of flow over a…
A nonlinear multigrid solver for two-phase flow and transport in a mixed fractional-flow velocity-pressure-saturation formulation is proposed. The solver, which is under the framework of the full approximation scheme (FAS), extends our…
Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex aqueous systems such as solid-liquid interfaces. Here, we present a machine learning…
We present a 3D finite element solver for the nonlinear Poisson-Nernst-Planck (PNP) equations for electrodiffusion, coupled to the Stokes system of fluid dynamics. The model serves as a building block for the simulation of macromolecule…
We investigate liquid-liquid phase separation (LLPS) and interfacial properties of two LLPS modes: associative (ALLPS) and segregative (SLLPS). Analytical expressions for the critical point (CP) and binodal boundaries are derived and show…
Elastic filaments are vital to biological, physical and engineering systems, from cilia driving fluid in the lungs to artificial swimmers and micro-robotics. Simulating slender structures requires intricate balance of elastic, body, active,…