Related papers: Dissipative particle dynamics: systematic parametr…
To simulate the dynamics of fluid with polydisperse particles on macroscale level, one has to solve hydrodynamic equations with several relaxation terms, representing momentum transfer from fluid to particles and vice versa. For small…
The static dielectric constant of liquid water is computed using classical force field based molecular dynamics simulation at fixed electric displacement D. The method to constrain the electric displacement is the finite temperature…
We discuss theoretically the behavior of the velocity autocorrelation function in the Dissipative Particle Dynamics model. Two dynamical regimes are identified depending on the dimensionless model parameters. For low frictions a mean field…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
We propose to model the dissipative hydrodynamics used in description of the multiparticle production processes ($d$-hydrodynamics) by a special kind of the perfect nonextensive fluid ($q$-fluid) where $q$ denotes the nonextensivity…
Thermophoresis is an effective method to drive the motion of nanoparticles in fluids. The transport of nanoparticles in polymer networks has significant fundamental and applied importance in biology and medicine, and can be described as…
We introduce the so called DeepParticle method to learn and generate invariant measures of stochastic dynamical systems with physical parameters based on data computed from an interacting particle method (IPM). We utilize the expressiveness…
Reduced-order models have long been used to understand the behavior of nonlinear partial differential equations (PDEs). Naturally, reduced-order modeling techniques come at the price of computational accuracy for a decrease in computation…
We employ a multi-phase smoothed particle hydrodynamics (SPH) method to study droplet dynamics in shear flow. With an extensive range of Reynolds number, capillary number, wall confinement, and density/viscosity ratio between the droplet…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…
We demonstrate that Multi-Body Dissipative Particle Dynamics (MDPD) can be used as an efficient computational tool for the investigation of nanoscale capillary impregnation of confined geometries. As an essential prerequisite, a novel model…
Inertial particles advected by a background flow can show complex structures. We consider inertial particles in a 2D Taylor-Green (TG) flow and characterize particle dynamics as a function of the particle's Stokes number using dynamic mode…
The dissipative dynamics of a quantum bistable system coupled to a Ohmic heat bath is investigated beyond the spin-boson approximation. Within the path-integral approach to quantum dissipation, we propose an approximation scheme which…
Manipulation of small-scale particles across streamlines is the elementary task of microfluidic devices. Many such devices operate at very low Reynolds numbers and deflect particles using arrays of obstacles, but a systematic quantification…
An alternative presentation of the Oxford purification protocol is obtained by using dynamical variables. I suggest to introduce the degree of separability as a purification parameter, where the purified state has a smaller degree of…
We present a new algorithm which is named the Dynamical Functional Particle Method, DFPM. It is based on the idea of formulating a finite dimensional damped dynamical system whose stationary points are the solution to the original…
In this work, we derive particle schemes, based on micro-macro decomposition, for linear kinetic equations in the diffusion limit. Due to the particle approximation of the micro part, a splitting between the transport and the collision part…
The phase behavior is investigated for systems composed of a large number of macromolecular components N, with N greater or equal to 2. Liquid-liquid phase separation is modelled using a virial expansion up to the second order of the…
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…