Dissipative particle dynamics simulations in colloid and Interface science: A review

KP Santo, AV Neimark - Advances in colloid and interface science, 2021 - Elsevier
Dissipative particle dynamics (DPD) is one of the most efficient mesoscale coarse-grained
methodologies for modeling soft matter systems. Here, we comprehensively review the …

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 …

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 …

Nonequilibrium processes in polymer membrane formation: Theory and experiment

M Müller, V Abetz - Chemical reviews, 2021 - ACS Publications
Porous polymer and copolymer membranes are useful for ultrafiltration of functional
macromolecules, colloids, and water purification. In particular, block copolymer membranes …

Kremer–Grest models for commodity polymer melts: Linking theory, experiment, and simulation at the Kuhn scale

R Everaers, HA Karimi-Varzaneh, F Fleck… - …, 2020 - ACS Publications
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 …

A review of multiscale computational methods in polymeric materials

A Gooneie, S Schuschnigg, C Holzer - Polymers, 2017 - mdpi.com
Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …

Resolving dynamic properties of polymers through coarse-grained computational studies

KM Salerno, A Agrawal, D Perahia, GS Grest - Physical review letters, 2016 - APS
Coupled length and time scales determine the dynamic behavior of polymers and underlie
their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to …

Behavior and mechanics of dense microgel suspensions

SV Nikolov, A Fernandez-Nieves… - Proceedings of the …, 2020 - National Acad Sciences
Suspensions of soft and highly deformable microgels can be concentrated far more than
suspensions of hard colloids, leading to their unusual mechanical properties. Microgels can …

DPD modelling of the self-and co-assembly of polymers and polyelectrolytes in aqueous media: Impact on polymer science

K Procházka, Z Limpouchová, M Štěpánek, K Šindelka… - Polymers, 2022 - mdpi.com
This review article is addressed to a broad community of polymer scientists. We outline and
analyse the fundamentals of the dissipative particle dynamics (DPD) simulation method from …

Modeling of entangled polymer diffusion in melts and nanocomposites: A review

A Karatrantos, RJ Composto, KI Winey, M Kröger… - Polymers, 2019 - mdpi.com
This review concerns modeling studies of the fundamental problem of entangled
(reptational) homopolymer diffusion in melts and nanocomposite materials in comparison to …