TY - JOUR
T1 - Chemically specific coarse-graining of polymers
T2 - Methods and prospects
AU - Dhamankar, Satyen
AU - Webb, Michael A.
N1 - Funding Information:
Satyen Dhamankar and Michael A. Webb acknowledge Princeton University for support. The authors also thank Dr. Nicholas E. Jackson, Dr. Thomas E. Gartner III, and anonymous reviewers for critical readings of the manuscript.
Publisher Copyright:
© 2021 Wiley Periodicals LLC.
PY - 2021/11/15
Y1 - 2021/11/15
N2 - 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 behavior. Given continuing advancements in experimental synthesis and characterization of such systems, there is ever greater need to leverage and expand CG capabilities to simulate diverse soft matter systems with chemical specificity. In this review, we discuss essential modeling techniques, bottom-up coarse-graining methodologies, and outstanding challenges for the chemically specific CG modeling of polymer-based systems. This methodologically oriented discussion is complemented by representative literature examples for polymer simulation; we also offer some advisory practical considerations that should be useful for new researchers. Given its growing importance in the modeling and polymer science community, we further highlight some recent applications of machine learning that enhance CG modeling strategies. Overall, this review provides comprehensive discussion of methods and prospects for the chemically specific coarse-graining of polymers.
AB - 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 behavior. Given continuing advancements in experimental synthesis and characterization of such systems, there is ever greater need to leverage and expand CG capabilities to simulate diverse soft matter systems with chemical specificity. In this review, we discuss essential modeling techniques, bottom-up coarse-graining methodologies, and outstanding challenges for the chemically specific CG modeling of polymer-based systems. This methodologically oriented discussion is complemented by representative literature examples for polymer simulation; we also offer some advisory practical considerations that should be useful for new researchers. Given its growing importance in the modeling and polymer science community, we further highlight some recent applications of machine learning that enhance CG modeling strategies. Overall, this review provides comprehensive discussion of methods and prospects for the chemically specific coarse-graining of polymers.
KW - coarse-grained modeling
KW - multiscale simulation
KW - polymers
KW - soft matter
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U2 - 10.1002/pol.20210555
DO - 10.1002/pol.20210555
M3 - Review article
AN - SCOPUS:85116041779
SN - 2642-4150
VL - 59
SP - 2613
EP - 2643
JO - Journal of Polymer Science
JF - Journal of Polymer Science
IS - 22
ER -