相关论文: A nonlocal and nonlinear implicit electrolyte mode…

Coarse-grained modeling and efficient computer simulations are critical to the study of complex molecular processes with many degrees of freedom and multiple spatiotemporal scales. Variational implicit-solvent model (VISM) for biomolecular…

We consider two models of a compressible inviscid isentropic two-fluid flow. The first one describes the liquid-gas two-phase flow. The second one can describe the mixture of two fluids of different densities or the mixture of fluid and…

In this work, the Navier-Stokes (NS) solver is combined with the Direct simulation Monte Carlo (DSMC) solver in a direct way, under the wave-particle formulation [J. Comput. Phys. 401, 108977 (2020)]. Different from the classical domain…

An advanced Volume of Fluid (VOF) method is presented that enables performant three-dimensional Direct Numerical Simulations (DNS) of the interaction of two immiscible fluids in a gaseous environment with large topology changes, e.g.,…

Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…

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…

The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…

We derive exact nonlocal expressions for the effective dielectric constant tensor ${\boldsymbol \varepsilon}_e({\bf k}_I, \omega)$ of disordered two-phase composites and metamaterials from first principles. This formalism extends the…

We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory…

We report non-local electrical measurements in a mesoscopic size two-dimensional (2D) electron gas in a GaAs quantum well in a hydrodynamic regime. Viscous electric flow is expected to be dominant when electron-electron collisions occur…

In this paper, we derive asymptotic models for the propagation of two and three-dimensional gravity waves at the free surface and the interface between two layers of immiscible fluids of different densities, over an uneven bottom. We assume…

A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…

A recent study by Gassner et al. [J. Sci. Comput. 90:79 (2022)] demonstrates that local energy stability--that is, ensuring the asymptotic numerical growth rate does not exceed the continuous growth rate--is crucial for achieving accurate…

In this paper we propose a nonlinear elasticity model of macromolecular conformational change (deformation) induced by electrostatic forces generated by an implicit solvation model. The Poisson-Boltzmann equation for the electrostatic…

Linear sweep and cyclic voltammetry techniques are important tools for electrochemists and have a variety of applications in engineering. Voltammetry has classically been treated with the Randles-Sevcik equation, which assumes an…

We consider the solution of the fully kinetic (including electrons) Vlasov-Amp\`ere system in a one-dimensional physical space and two-dimensional velocity space (1D-2V) for an arbitrary number of species with a time-implicit Eulerian…

An asymmetric pair of coupled nonlinear Schr{\"o}dinger (CNLS) equations has been derived through a multiscale perturbation method applied to a plasma fluid model, in which two wavepackets of distinct carrier wavenumbers and amplitudes are…

The dynamics of compressible liquid-vapor flow depends sensitively on the microscale behavior at the phase boundary. We consider a sharp-interface approach, and propose a multiscale model to describe liquid-vapor flow accurately, without…

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.…

In this paper, for the first time we propose two linear, decoupled, energy-stable numerical schemes for multi-component two-phase compressible flow with a realistic equation of state (e.g. Peng-Robinson equation of state). The methods are…