Coarse‐grained molecular dynamics simulation of polymers: Structures and dynamics

R Shi, HJ Qian, ZY Lu - Wiley Interdisciplinary Reviews …, 2023 - Wiley Online Library
For the simulations of polymeric systems, coarse‐grained (CG) molecular dynamics
simulations are computationally demanding not only because of their high computational …

Simulations of shear-induced morphological transitions in block copolymers

A Nikoubashman, RA Register, AZ Panagiotopoulos - Soft Matter, 2013 - pubs.rsc.org
In this review, we focus on simulation studies performed to provide a molecular-level
understanding of shear-induced morphological transitions and domain alignment of block …

Temperature transferable and thermodynamically consistent coarse-grained model for binary polymer systems

XZ Zhang, ZY Lu, HJ Qian - Macromolecules, 2023 - ACS Publications
For the simulations of polymer systems, coarse-grained (CG) models are often developed to
tackle the length and time scale limitations that are not feasible by all-atom molecular …

Phase diagrams of block copolymer melts by dissipative particle dynamics simulations

AA Gavrilov, YV Kudryavtsev… - The Journal of chemical …, 2013 - pubs.aip.org
Phase diagrams for monodisperse and polydisperse diblock copolymer melts and a random
multiblock copolymer melt are constructed using dissipative particle dynamics simulations. A …

Perspectives on Molecular Simulation of CO2/CH4 Competitive Adsorption in a Shale Matrix: A Review

Y Sun, Y Ma, B Yu, W Zhang, L Zhang, P Chen… - Energy & …, 2024 - ACS Publications
With the increasing global energy demand, unconventional oil and gas, especially shale
gas, have become an important natural gas resource. In the modern petroleum engineering …

Dissipative particle dynamics simulation on the membrane formation of polymer–diluent system via thermally induced phase separation

YD He, YH Tang, XL Wang - Journal of Membrane Science, 2011 - Elsevier
Dissipative particle dynamics (DPD) simulations are carried out to study the structure and
kinetics of membrane formation via thermally induced phase separation, taking into account …

Microphase separation in regular and random сopolymer melts by DPD simulations

AA Gavrilov, YV Kudryavtsev, PG Khalatur… - Chemical Physics …, 2011 - Elsevier
Phase separation in melts of regular and random multiblock AB copolymers of equimolar
composition and various mean block length was modeled using parallel dissipative particle …

[HTML][HTML] Controlling self-assembling co-polymer coatings of hydrophilic polysaccharide substrates via co-polymer block length ratio

A Scacchi, K Hasheminejad, SJ Nikkhah… - Journal of Colloid and …, 2023 - Elsevier
Hypothesis The degree of polymerization of amphiphilic di-block co-polymers, which can be
varied with ease in computer simulations, provides a means to control self-assembling di …

Entangled triblock copolymer gel: Morphological and mechanical properties

TL Chantawansri, TW Sirk, YR Sliozberg - The Journal of chemical …, 2013 - pubs.aip.org
The morphological and mechanical properties of entangled ABA triblock copolymer gels,
where solvent were selective to the midblock, were studied as a function of polymer …

Dissipative particle dynamics of triblock copolymer melts: a midblock conformational study at moderate segregation

SS Tallury, RJ Spontak, MA Pasquinelli - The Journal of chemical …, 2014 - pubs.aip.org
As thermoplastic elastomers, triblock copolymers constitute an immensely important class of
shape-memory soft materials due to their unique ability to form molecular networks …