Related papers: Nonequilibrium molecular dynamics simulation of ra…
We perform the nonlinear stability analysis of a chemotaxis model of bacterial self-organization, assuming that bacteria respond sharply to chemical signals. The resulting discontinuous advection speed represents the key challenge for the…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
The standard equilibrium for radiation-dominated accretion disks has long been known to be viscously, thermally, and convectively unstable, but the nonlinear development of these instabilities---hence the actual state of such disks---has…
Motivated by recent experimental and computational results that show a motility-induced clustering transition in self-propelled particle systems, we study an individual model and its corresponding Self-Organized Hydrodynamic model for…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
The behaviour of sedimenting particles depends on the dust-to-gas ratio of the fluid. Linear stability analysis shows that solids settling in the Epstein drag regime would remain homogeneously distributed in non-rotating incompressible…
Off-equilibrium dynamics of a three-dimensional lattice model with nearest- and next nearest-neighbors exclusions is studied. At equilibrium, the model undergoes a first-order fluid-solid transition. Non-equilibrium filling, through random…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
Extending the famous Model B for the time evolution of a liquid mixture, we derive an approximate expression for the mobility matrix that couples the different mixture components. This approach is based on a single component fluid with…
A model for the pair distribution function of nonequilibrium hard-core fluids is proposed based on a model for the effect of velocity correlations on the structure. Good agreement is found with molecular dynamics simulations of granular…
We simulate bulk materials under strong currents by following in real-time the dynamics of the electrons under an electric field. By changing the intensity of the electric field, our method can model, for the first time, non-linear effects…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
The duality between deformations of elastic bodies and non-inertial flows in viscous liquids has been a guiding principle in decades of research. However, this duality is broken when a spheroidal or other doubly-curved liquid film is…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
Using large-scale molecular dynamics simulations of a two-component Lennard-Jones model in three dimensions, we show that the late-time dynamics of spinodal decomposition in concentrated binary fluids reaches a viscous scaling regime with a…
A minimal, analytically manageable Galerkin type model for convection in binary mixtures subject to realistic boundary conditions is presented. The model elucidates and reproduces the typical bifurcation topology of extended stationary and…
The steady-state homogeneous vapor-to-liquid nucleation and the succeeding liquid droplet growth process are studied for water system by means of the coarse-grained molecular dynamics simulations with the mW-model suggested originally in…
We study the non-equilibrium relaxational dynamics of a probe particle linearly coupled to a thermally fluctuating scalar field and subject to a harmonic potential, which provides a cartoon for an optically trapped colloid immersed in a…
Results from the state-of-the-art molecular dynamics simulations are presented for both equilibrium and nonequilibrium dynamics following vapor-liquid transition in a single component Lennard-Jones system. We have fixed the overall density…
Non-adiabatic molecular dynamics simulations are used to analyze the role of different solvent degrees of freedom in the non-radiative relaxation of the first excited state of the hydrated electron. The relaxation occurs through a…