[HTML][HTML] A review of multiscale computational methods in polymeric materials
Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …
phenomena at various length and time scales. Further development of polymer systems …
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 …
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 …
Molecular Dynamics Simulation of Pure n-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields
KD Papavasileiou, LD Peristeras, A Bick… - The Journal of …, 2019 - ACS Publications
The properties of higher n-alkanes and their mixtures is a topic of significant interest for the
oil and chemical industry. However, the experimental data at high temperatures are scarce …
oil and chemical industry. However, the experimental data at high temperatures are scarce …
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 …
Quantifying chain reptation in entangled polymer melts: Topological and dynamical mapping of atomistic simulation results onto the tube model
PS Stephanou, C Baig, G Tsolou… - The Journal of …, 2010 - pubs.aip.org
The topological state of entangled polymers has been analyzed recently in terms of primitive
paths which allowed obtaining reliable predictions of the static (statistical) properties of the …
paths which allowed obtaining reliable predictions of the static (statistical) properties of the …
Predicting experimental results for polyethylene by computer simulation
This feature article reviews several aspects of computational approaches to polyethylene
melt and solid state properties in relation to existing experimental results. Based on 40 years …
melt and solid state properties in relation to existing experimental results. Based on 40 years …
[HTML][HTML] 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 …
[HTML][HTML] 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 …
Nonlinear rheology and dynamics of supramolecular polymer networks formed by associative telechelic chains under shear and extensional flows
D Amin, Z Wang - Journal of Rheology, 2020 - pubs.aip.org
Nonequilibrium computer simulations have been applied to study the shear and extensional
flow behavior of supramolecular polymer networks (SPNs) formed by unentangled and …
flow behavior of supramolecular polymer networks (SPNs) formed by unentangled and …