[HTML][HTML] Combined molecular algorithms for the generation, equilibration and topological analysis of entangled polymers: Methodology and performance

NC Karayiannis, M Kröger - International journal of molecular sciences, 2009 - mdpi.com
We review the methodology, algorithmic implementation and performance characteristics 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

RS Hoy, K Foteinopoulou, M Kröger - … E—Statistical, Nonlinear, and Soft Matter …, 2009 - APS
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 …

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 …

Individual chain dynamics of a polyethylene melt undergoing steady shear flow

MH Nafar Sefiddashti, BJ Edwards, B Khomami - Journal of Rheology, 2015 - pubs.aip.org
Individual molecule dynamics have been shown to influence significantly the bulk
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 …

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 …

Individual molecular dynamics of an entangled polyethylene melt undergoing steady shear flow: Steady-state and transient dynamics

MH Nafar Sefiddashti, BJ Edwards, B Khomami - Polymers, 2019 - mdpi.com
The startup and steady shear flow properties of an entangled, monodisperse polyethylene
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

MH Nafar Sefiddashti, BJ Edwards, B Khomami - Macromolecules, 2019 - ACS Publications
The startup and steady shear flow properties of an entangled, monodisperse linear
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 …

Steady shearing flow of a moderately entangled polyethylene liquid

MH Nafar Sefiddashti, BJ Edwards, B Khomami - Journal of Rheology, 2016 - pubs.aip.org
The rheological properties and dynamical responses of a monodisperse polyethylene (PE)
liquid, C 700 H 1402, were examined using equilibrium molecular dynamics and …