Chemically specific coarse‐graining of polymers: Methods and prospects
S Dhamankar, MA Webb - Journal of Polymer Science, 2021 - Wiley Online Library
Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …
matter systems due to the span of spatiotemporal scales that typify their physics and …
Challenges in multiscale modeling of polymer dynamics
The mechanical and physical properties of polymeric materials originate from the interplay of
phenomena at different spatial and temporal scales. As such, it is necessary to adopt …
phenomena at different spatial and temporal scales. As such, it is necessary to adopt …
Tube theory of entangled polymer dynamics
TCB McLeish - Advances in physics, 2002 - Taylor & Francis
The dynamics of entangled flexible polymers is dominated by physics general to many
chemical systems. It is an appealing interdisciplinary field where experimental and …
chemical systems. It is an appealing interdisciplinary field where experimental and …
Rheology and microscopic topology of entangled polymeric liquids
The viscoelastic properties of high molecular weight polymeric liquids are dominated by
topological constraints on a molecular scale. In a manner similar to that of entangled ropes …
topological constraints on a molecular scale. In a manner similar to that of entangled ropes …
Kremer–Grest models for commodity polymer melts: Linking theory, experiment, and simulation at the Kuhn scale
The Kremer–Grest (KG) polymer model is a standard model for studying generic polymer
properties in molecular dynamics simulations. It owes its popularity to its simplicity and …
properties in molecular dynamics simulations. It owes its popularity to its simplicity and …
Time and length scales of polymer melts studied by coarse-grained molecular dynamics simulations
JT Padding, WJ Briels - The Journal of chemical physics, 2002 - pubs.aip.org
We present coarse-grained molecular dynamics simulations of linear polyethylene (PE)
melts, ranging in chain length from C 80 to C 1000. The employed effective potentials …
melts, ranging in chain length from C 80 to C 1000. The employed effective potentials …
Simple models for complex nonequilibrium fluids
M Kröger - Physics reports, 2004 - Elsevier
This review is concerned with the nonequilibrium dynamics and structure of complex fluids
based on simple micro-and mesoscopic physical models which are not rigorously solvable …
based on simple micro-and mesoscopic physical models which are not rigorously solvable …
Identifying the primitive path mesh in entangled polymer liquids
Similar to entangled ropes, polymer chains cannot slide through each other. These
topological constraints, the so‐called entanglements, dominate the viscoelastic behavior of …
topological constraints, the so‐called entanglements, dominate the viscoelastic behavior of …
Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-Grained, and Slip-Spring Simulations
A hierarchical (triple scale) simulation methodology is presented for the prediction of the
dynamical and rheological properties of high molecular-weight entangled polymer melts …
dynamical and rheological properties of high molecular-weight entangled polymer melts …
Non-universal features in uniaxially extensional rheology of linear polymer melts and concentrated solutions: A review
Y Matsumiya, H Watanabe - Progress in Polymer Science, 2021 - Elsevier
Rheological behavior of polymeric liquids has been considered to be universally determined
by a few time-independent molecular parameters (such as the Rouse relaxation time and …
by a few time-independent molecular parameters (such as the Rouse relaxation time and …