Molecular simulation of linear octacosane <i>via</i> a CG10 coarse grain scheme-Reference-Cited by-同舟云学术

Molecular simulation of linear octacosane via a CG10 coarse grain scheme

Published:2022 Issue:9 Volume:24 Page:5351-5359
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Dai L.¹^ORCID,Chakraborty S.¹,Wu G.¹^ORCID,Ye J.¹^ORCID,Lau Y. H.¹,Ramanarayan H.¹,Wu D. T.¹

Affiliation:

1. Institute of High Performance Computing, Agency for Science, Technology and Research (A*STAR), Singapore

Abstract

Following our previous work on the united-atom simulation on octacosane (C28H58) (Dai et al., Phys. Chem. Chem. Phys., 2021, 23, 21262–21271), we developed a coarse grain scheme (CG10), which is able to reproduce the pivotal phase characteristics of octacosane with highly improved computational efficiency.

Funder

Agency for Science, Technology and Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05143A

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4. Modelling the interaction between the poly(octadecyl acrylate) inhibitor and an n-octacosane crystal

5. Modeling the Activity of Wax Inhibitors: A Case Study of Poly(octadecyl acrylate)

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