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 …
Understanding flow-induced crystallization in polymers: A perspective on the role of molecular simulations
RS Graham - Journal of Rheology, 2019 - pubs.aip.org
Flow-induced crystallization in polymers is an important problem in both fundamental
polymer science and industrial polymer processing. The key process of flow-induced …
polymer science and industrial polymer processing. The key process of flow-induced …
[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 …
Linear and nonlinear viscoelasticities of dissociative and associative covalent adaptable networks: discrepancies and limits
X Cui, N Jiang, J Shao, H Zhang, Y Yang… - Macromolecules, 2023 - ACS Publications
Covalent adaptable networks (CANs) can be classified into dissociative (Diss-CANs) and
associative (Asso-CANs) networks according to the exchange mechanism of covalent …
associative (Asso-CANs) networks according to the exchange mechanism of covalent …
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 …
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) …
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 …
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 …