Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications
We provide a review of the literature for non-equilibrium molecular dynamics (NEMD)
simulations of homogeneous fluids. Our review focuses on techniques for simulations of …
simulations of homogeneous fluids. Our review focuses on techniques for simulations of …
Atomistic simulation of shear flow of linear alkane and polyethylene liquids: A 50-year retrospective
Atomistic simulations of alkanes and polyethylenes have grown in utility and application
over a 50-year period beginning at the earliest days of molecular dynamics research. This …
over a 50-year period beginning at the earliest days of molecular dynamics research. This …
[图书][B] Nonequilibrium molecular dynamics: theory, algorithms and applications
Written by two specialists with over twenty-five years of experience in the field, this valuable
text presents a wide range of topics within the growing field of nonequilibrium molecular …
text presents a wide range of topics within the growing field of nonequilibrium molecular …
Flow effects on melt structure and entanglement network of linear polymers: Results from a nonequilibrium molecular dynamics simulation study of a polyethylene melt …
C Baig, VG Mavrantzas, M Kroger - Macromolecules, 2010 - ACS Publications
We present detailed results about the structural, conformational, rheo-optical, and
topological properties of an entangled of C400H802 linear polyethylene (PE) melt over a …
topological properties of an entangled of C400H802 linear polyethylene (PE) melt over a …
Individual chain dynamics of a polyethylene melt undergoing steady shear flow
Individual molecule dynamics have been shown to influence significantly the bulk
rheological and microstructural properties of short-chain, unentangled, linear polyethylene …
rheological and microstructural properties of short-chain, unentangled, linear polyethylene …
A simple, direct derivation and proof of the validity of the SLLOD equations of motion for generalized homogeneous flows
We present a simple and direct derivation of the SLLOD equations of motion for molecular
simulations of general homogeneous flows. We show that these equations of motion (1) …
simulations of general homogeneous flows. We show that these equations of motion (1) …
Individual molecular dynamics of an entangled polyethylene melt undergoing steady shear flow: Steady-state and transient dynamics
The startup and steady shear flow properties of an entangled, monodisperse polyethylene
liquid (C1000H2002) were investigated via virtual experimentation using nonequilibrium …
liquid (C1000H2002) were investigated via virtual experimentation using nonequilibrium …
Elucidating the molecular rheology of entangled polymeric fluids via comparison of atomistic simulations and model predictions
The startup and steady shear flow properties of an entangled, monodisperse linear
polyethylene liquid (C1000H2002) were investigated via virtual experimentation using …
polyethylene liquid (C1000H2002) were investigated via virtual experimentation using …
Steady shearing flow of a moderately entangled polyethylene liquid
The rheological properties and dynamical responses of a monodisperse polyethylene (PE)
liquid, C 700 H 1402, were examined using equilibrium molecular dynamics and …
liquid, C 700 H 1402, were examined using equilibrium molecular dynamics and …
Rheological and entanglement characteristics of linear-chain polyethylene liquids in planar Couette and planar elongational flows
JM Kim, DJ Keffer, M Kröger, BJ Edwards - Journal of non-newtonian fluid …, 2008 - Elsevier
In this article, we compare and contrast the rheological and microstructural entanglement
properties of a series of linear-chain polyethylene liquids under both planar Couette and …
properties of a series of linear-chain polyethylene liquids under both planar Couette and …