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 …
Flow-induced inhomogeneity and enhanced nucleation in a long alkane melt
DA Nicholson, GC Rutledge - Polymer, 2020 - Elsevier
Flow-enhanced crystal nucleation in a lightly entangled melt of n-pentacontahectane (C 150
H 302, or C150) is examined by nonequilibrium molecular dynamics simulation under …
H 302, or C150) is examined by nonequilibrium molecular dynamics simulation under …
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 …
Toward realistic computer modeling of paraffin-based composite materials: Critical assessment of atomic-scale models of paraffins
Paraffin-based composites represent a promising class of materials with numerous practical
applications such as eg heat storage. Computer modeling of these complex multicomponent …
applications such as eg heat storage. Computer modeling of these complex multicomponent …
Molecular dynamics simulation of stretch-induced crystallization in polyethylene: Emergence of fiber structure and molecular network
T Yamamoto - Macromolecules, 2019 - ACS Publications
Molecular processes of fiber formation and network genesis in polyethylene (PE) are studied
by molecular dynamics simulation of crystallization from highly stretched melt. We consider a …
by molecular dynamics simulation of crystallization from highly stretched melt. We consider a …
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 …
Crystal nucleation mechanism in melts of short polymer chains under quiescent conditions and under shear flow
M Anwar, JT Berryman, T Schilling - The Journal of Chemical Physics, 2014 - pubs.aip.org
We present a molecular dynamics simulation study of crystal nucleation from undercooled
melts of n-alkanes, and we identify the molecular mechanism of homogeneous crystal …
melts of n-alkanes, and we identify the molecular mechanism of homogeneous crystal …
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 …
Crystallization of polyethylene: A molecular dynamics simulation study of the nucleation and growth mechanisms
M Anwar, T Schilling - Polymer, 2015 - Elsevier
We have performed molecular dynamics simulations to study the mechanism of
crystallization from an undercooled polyethylene (C500) melt. We observe that crystal …
crystallization from an undercooled polyethylene (C500) melt. We observe that crystal …
Molecular dynamics in fiber formation of polyethylene and large deformation of the fiber
T Yamamoto - Polymer, 2013 - Elsevier
Fiber formation from highly stretched melt and mechanical deformation of the fiber are
investigated by molecular dynamics simulations. Polyethylene molecules of moderate chain …
investigated by molecular dynamics simulations. Polyethylene molecules of moderate chain …