Related papers: Thermostat for non-equilibrium multiparticle colli…
Modern multiprocessor system-on-chips (SoCs) integrate multiple heterogeneous cores to achieve high energy efficiency. The power consumption of each core contributes to an increase in the temperature across the chip floorplan. In turn,…
Thermo-osmotic flows, generated by applying a thermal gradient along a liquid-solid interface, could be harnessed to convert waste heat into electricity. While this phenomenon has been known for almost a century, there is a crucial need to…
Models of biological systems often have many unknown parameters that must be determined in order for model behavior to match experimental observations. Commonly-used methods for parameter estimation that return point estimates of the…
The mean-square displacement (MSD) was measured by neutron scattering at various temperatures and pressures for a number of molecular glass-forming liquids. The MSD is invariant along the glass-transition line at the pressure studied, thus…
Three-dimensional (3D) high-speed compressible flow is a typical nonlinear, nonequilibrium, and multiscale complex flow. Traditional fluid mechanics models, based on the quasi-continuum assumption and near-equilibrium approximation, are…
The aim of this paper is to investigate the unstable nature of pressure computation focusing on incompressible flow modeling through the projection-based particle methods. A new approach from the original viewpoint of the momentum…
We introduce a new heterogeneous multi-scale method for the simulation of flows of non-Newtonian fluids in general geometries and present its application to paradigmatic two-dimensional flows of polymeric fluids. Our method combines…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
Variational multiscale (VMS) methods offer a robust framework for handling under-resolved flow scales without resorting to problem-specific turbulence models. Here, we propose and assess a dynamic, term-by-term VMS stabilized formulation…
The temperature dependence of the hydrodynamic boundary condition between a PDMS melt and two different non-attractive surfaces made of either an OTS (octadecyltrichlorosilane) self-assembled monolayer (SAM) or a grafted layer of short PDMS…
Thermodynamic probes can be used to deduce microscopic internal dynamics of nanoscale quantum systems. Several direct entropy measurement protocols based on charge transport measurements have been proposed and experimentally applied to…
In this work we compare and characterize the behavior of Langevin and Dissipative Particle Dynamics (DPD) thermostats in a broad range of non-equilibrium simulations of polymeric systems. Polymer brushes in relative sliding motion,…
Thermal compositional multiphase flow in porous media with phase transitions involves complex nonlinear interactions among flow, transport, and phase equilibrium. This paper presents a persistent-variable formulation for thermal…
In this work, we introduce a simple modification of the Monte Carlo algorithm, which we call step Monte Carlo (sMC). The sMC approach allows to simulate processes far from equilibrium and obtain information about the dynamic properties of…
We map molecular dynamics simulations of fluid-fluid interfaces onto mesoscale continuum theories for partially miscible fluids. Unlike most previous work, we examine not only the interface order parameter and density profiles, but also the…
A nonlinear dynamical system model that approximates a microscopic Gibbs field model for the yielding of a viscoplastic material subjected to varying external stress recently reported in [1] is presented. The predictions of the model are in…
We present TTCF4LAMMPS, a toolkit for performing non-equilibrium molecular dynamics (NEMD) simulations to study fluid behaviour at low shear rates using the LAMMPS software. By combining direct NEMD simulations and the transient-time…
Employing Bayesian inference to calibrate constitutive model parameters has grown substantially in recent years. Among the available techniques, Markov Chain Monte Carlo (MCMC) sampling remains one of the most widely used approaches for…
The flow behavior of a semiflexible polymer in microchannels is studied using Multiparticle Collision Dynamics (MPC), a particle-based hydrodynamic simulation technique. Conformations, distributions, and radial cross-streamline migration…
We apply the mode coupling theory (MCT) which was recently worked out for molecular liquids to a liquid of diatomic, rigid molecules. Using the static correlators from a molecular dynamics simulation, we have solved the MCT-equations for…