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[HTML][HTML] Combined molecular algorithms for the generation, equilibration and topological analysis of entangled polymers: Methodology and performance
We review the methodology, algorithmic implementation and performance characteristics of
a hierarchical modeling scheme for the generation, equilibration and topological analysis of …
a hierarchical modeling scheme for the generation, equilibration and topological analysis of …
Topological analysis of polymeric melts: Chain-length effects and fast-converging estimators for entanglement length
Primitive path analyses of entanglements are performed over a wide range of chain lengths
for both bead spring and atomistic polyethylene polymer melts. Estimators for the …
for both bead spring and atomistic polyethylene polymer melts. Estimators for the …
Flow effects on melt structure and entanglement network of linear polymers: Results from a nonequilibrium molecular dynamics simulation study of a polyethylene melt …
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 …
Structural effects of water clusters on viscosity at high shear rates
Y Gao, J Wu, Y Feng, J Han, H Fang - The Journal of Chemical Physics, 2024 - pubs.aip.org
In this study, we use molecular dynamics simulations of liquid water to investigate how shear
thinning affects the viscosity of liquid water by structural changes of the hydrogen bond …
thinning affects the viscosity of liquid water by structural changes of the hydrogen bond …
Influence of nanorod inclusions on structure and primitive path network of polymer nanocomposites at equilibrium and under deformation
GN Toepperwein, NC Karayiannis… - …, 2011 - ACS Publications
Addition of nanoparticles to polymer melts can significantly alter the mechanical properties
of the resulting composite systems. Here we address the influence of nanorods on …
of the resulting composite systems. Here we address the influence of nanorods on …
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 …
Shear thinning behavior of linear polymer melts under shear flow via nonequilibrium molecular dynamics
X Xu, J Chen, L An - The Journal of chemical physics, 2014 - pubs.aip.org
Shear thinning behavior of linear polymer melts under shear flow via nonequilibrium molecular
dynamics | The Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella …
dynamics | The Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella …
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 …