Related papers: Particle-Based Mesoscale Hydrodynamic Techniques
A new method is presented for mesoscopic simulations of particle dispersions in nematic liquid crystal solvents. It allows efficient first-principle simulations of the dispersions involving many particles with many-body interactions…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
Biological systems are non-linear, include unobserved variables and the physical principles that govern their dynamics are partly unknown. This makes the characterization of their behavior very challenging. Notably, their activity occurs on…
We study the thermal Markovian diffusion of tracer particles in a 2D medium with spatially-varying diffusivity $D(r)$, mimicking recently measured, heterogeneous maps of the apparent diffusion coefficient in biological cells. For this…
We design and develop a new Particle-in-Cell (PIC) method for plasma simulations using Deep-Learning (DL) to calculate the electric field from the electron phase space. We train a Multilayer Perceptron (MLP) and a Convolutional Neural…
We perform lengthy molecular dynamics simulations of the SPC/E model of water to investigate the dynamics under pressure at many temperatures and compare with experimental measurements. We calculate the isochrones of the diffusion constant…
Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally…
We employ two different atomistic methods to investigate solute-defect interactions in nanosized palladium-hydrogen (Pd-H) systems across multiple time scales. The first method, referred to as Diffusive Molecular Dynamics (DMD), focuses on…
We introduce a dissipative particle dynamics scheme for the dynamics of non-ideal fluids. Given a free-energy density that determines the thermodynamics of the system, we derive consistent conservative forces. The use of these effective,…
This work represents an extension of mesoscale particle-based modeling of electrophoretic deposition (EPD), which has relied exclusively on pairwise interparticle interactions described by Derjaguin-Landau-Verwey-Overbeek (DLVO) theory.…
We present a data-driven model predictive control (MPC) framework for systems with high state-space dimensionalities. This work is motivated by the need to exploit sensor data that appears in the form of images (e.g., 2D or 3D spatial…
Systems with a high degree of size polydispersity are becoming standard in the computational study of deeply supercooled liquids. In this work we perform a systematic analysis of continuously polydisperse fluids as a function of the degree…
Particle-in-cell with Monte Carlo collisions (PIC/MCC) is a fully kinetic, particle based numerical simulation method with increasing popularity in the field of low temperature gas discharge physics. Already in its simplest form…
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…
We introduce a novel simple algorithm for thermostatting path integral molecular dynamics (PIMD) with the Langevin equation. The staging transformation of path integral beads is employed for demonstration. The optimum friction coefficients…
Modeling and direct numerical simulation of particle-laden flows have a tremendous variety of applications in science and engineering across a vast spectrum of scales from pollution dispersion in the atmosphere, to fluidization in the…
The molten sand, a mixture of calcia, magnesia, alumina, and silicate, known as CMAS, is characterized by its high viscosity, density, and surface tension. The unique properties of CMAS make it a challenging material to deal with in…
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…
Relativistic dissipative hydrodynamic equations are extended by taking into account particle number changing processes in a gluon system, which expands in one dimension boost-invariantly. Chemical equilibration is treated by a rate equation…
The connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and…