[HTML][HTML] Computing the non-Markovian coarse-grained interactions derived from the Mori–Zwanzig formalism in molecular systems: Application to polymer melts

Z Li, HS Lee, E Darve, GE Karniadakis - The Journal of chemical …, 2017 - pubs.aip.org
Memory effects are often introduced during coarse-graining of a complex dynamical system.
In particular, a generalized Langevin equation (GLE) for the coarse-grained (CG) system …

MaMiCo: Transient multi-instance molecular-continuum flow simulation on supercomputers

P Neumann, X Bian - Computer Physics Communications, 2017 - Elsevier
We present extensions of the macro–micro-coupling tool MaMiCo, which was designed to
couple continuum fluid dynamics solvers with discrete particle dynamics. To enable local …

[HTML][HTML] Numerical simulations of Brownian suspensions using Smoothed Dissipative Particle Dynamics: Diffusion, rheology and microstructure

A Vázquez-Quesada, M Ellero - Journal of Non-Newtonian Fluid Mechanics, 2023 - Elsevier
In this work, a Smoothed Dissipative Particle Dynamics (SDPD) model is presented to
simulate dilute-to-concentrated colloidal suspensions with a Newtonian matrix. The …

Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces

Y Wang, Z Li, J Xu, C Yang, GE Karniadakis - Soft matter, 2019 - pubs.rsc.org
We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale
regimes, from nanometers to microns and beyond, via concurrent coupling of atomistic …

Arbitrary slip length for fluid-solid interface of arbitrary geometry in smoothed particle dynamics

X Cai, Z Li, X Bian - Journal of Computational Physics, 2023 - Elsevier
We model a slip boundary condition at fluid-solid interface of an arbitrary geometry in
smoothed particle hydrodynamics and smoothed dissipative particle dynamics simulations …

Discussion of Stokes' hypothesis through the smoothed particle hydrodynamics model

A Colagrossi, D Durante, J Bonet Avalos… - Physical Review E, 2017 - APS
Stokes' hypothesis, the zeroing of the bulk viscosity in a Newtonian fluid, is discussed in this
paper. To this aim, a continuum macroscopic fluid domain is initially modeled as a …

Static and dynamic properties of smoothed dissipative particle dynamics

D Alizadehrad, DA Fedosov - Journal of Computational Physics, 2018 - Elsevier
In this paper, static and dynamic properties of the smoothed dissipative particle dynamics
(SDPD) method are investigated. We study the effect of method parameters on SDPD fluid …

Arbitrary flow boundary conditions in smoothed dissipative particle dynamics: A generalized virtual rheometer

N Moreno, M Ellero - Physics of Fluids, 2021 - pubs.aip.org
In this work, a methodology to perform rheological studies on smoothed dissipative particle
dynamics under arbitrary flow configurations is introduced. To evaluate the accuracy and …

Analysis of hydrodynamic fluctuations in heterogeneous adjacent multidomains in shear flow

X Bian, M Deng, YH Tang, GE Karniadakis - Physical Review E, 2016 - APS
We analyze hydrodynamic fluctuations of a hybrid simulation under shear flow. The hybrid
simulation is based on the Navier-Stokes (NS) equations on one domain and dissipative …

Flow in complex domains simulated by Dissipative Particle Dynamics driven by geometry-specific body-forces

A Yazdani, M Deng, B Caswell… - Journal of Computational …, 2016 - Elsevier
We demonstrate how the quality of simulations by Dissipative Particle Dynamics (DPD) of
flows in complex geometries is greatly enhanced when driven by body forces suitably …