Perspective: Advances, challenges, and insight for predictive coarse-grained models
WG Noid - The Journal of Physical Chemistry B, 2023 - ACS Publications
By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …
computational and conceptual advantages for studying soft materials. In particular, bottom …
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 …
Modeling and simulations of polymers: a roadmap
TE Gartner III, A Jayaraman - Macromolecules, 2019 - ACS Publications
Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …
engineering community. These computational approaches enable predictions and provide …
Machine-Learning-Guided Discovery of 19F MRI Agents Enabled by Automated Copolymer Synthesis
M Reis, F Gusev, NG Taylor, SH Chung… - Journal of the …, 2021 - ACS Publications
Modern polymer science suffers from the curse of multidimensionality. The large chemical
space imposed by including combinations of monomers into a statistical copolymer …
space imposed by including combinations of monomers into a statistical copolymer …
The Z1+ package: Shortest multiple disconnected path for the analysis of entanglements in macromolecular systems
This paper describes and provides Z1+, the successor of the Z-and Z1-codes for topological
analyses of mono-and polydisperse entangled linear polymeric systems, in the presence or …
analyses of mono-and polydisperse entangled linear polymeric systems, in the presence or …
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 …
Understanding and modeling polymers: The challenge of multiple scales
F Schmid - ACS Polymers Au, 2022 - ACS Publications
Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …
macromolecule involves a multitude of scales, and cooperative processes in polymer …
Computer modelling of the surface tension of the gas–liquid and liquid–liquid interface
A Ghoufi, P Malfreyt, DJ Tildesley - Chemical Society Reviews, 2016 - pubs.rsc.org
This review presents the state of the art in molecular simulations of interfacial systems and of
the calculation of the surface tension from the underlying intermolecular potential. We …
the calculation of the surface tension from the underlying intermolecular potential. We …
Associative thickeners for waterborne paints: Structure, characterization, rheology, and modeling
RG Larson, AK Van Dyk, T Chatterjee… - Progress in Polymer …, 2022 - Elsevier
Architectural coatings/paints play a very important role in our world, making our houses and
workplaces beautiful, comfortable, and energy-efficient. Polymeric components of coating …
workplaces beautiful, comfortable, and energy-efficient. Polymeric components of coating …
Structure–mechanics relation of natural rubber: insights from molecular dynamics simulations
Attributed to its strain-induced crystallization (SIC), natural rubber (NR) exhibits more
excellent mechanical properties compared to other elastomeric materials and has been …
excellent mechanical properties compared to other elastomeric materials and has been …