Development of a coarse-grained molecular dynamics model for poly(dimethyl-co-diphenyl)siloxane

Xian, Weikang; Maiti, Amitesh; Saab, Andrew P.; Li, Ying

doi:10.1039/d4sm00875h

Development of a coarse-grained molecular dynamics model for poly(dimethyl-co-diphenyl)siloxane

Journal Article · Mon Oct 07 00:00:00 EDT 2024 · Soft Matter

DOI:https://doi.org/10.1039/d4sm00875h· OSTI ID:2478921

Xian, Weikang ^[1]; Maiti, Amitesh ^[2]; Saab, Andrew P. ^[2]; ^[1]

Univ. of Wisconsin, Madison, WI (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Polydimethylsiloxane is an important polymeric material with a wide range of applications. However, environmental effects like low temperature can induce crystallization in this material with resulting changes in its structural and dynamic properties. The incorporation of phenyl-siloxane components, e.g., as in a poly(dimethyl-co-diphenyl)siloxane random copolymer, is known to suppress such crystallization. Molecular dynamics (MD) simulations can be a powerful tool to understand such effects in atomistic detail. Unfortunately, all-atomistic molecular dynamics (AAMD) is limited in both spatial dimensions and simulation times it can probe. Here, to overcome such constraints and to extend to more useful length- and time-scales, we systematically develop a coarse-grained molecular dynamics (CGMD) model for the poly(dimethyl-co-diphenyl)siloxane system with bonded and non-bonded interactions determined from all-atomistic simulations by the iterative Boltzmann inversion (IBI) method. Additionally, we propose a lever rule that can be useful to generate non-bonded potentials for such systems without reference to the all-atomistic ground truth. Our model captures the structural and dynamic properties of the copolymer material with quantitative accuracy and is useful to study long-time dynamics of highly-entangled systems, sequence-dependent properties, phase behaviour, etc.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2478921

Alternate ID(s):: OSTI ID: 2467576

Report Number(s):: LLNL--JRNL-866696; 1101603

Journal Information:: Soft Matter, Journal Name: Soft Matter Journal Issue: 42 Vol. 20; ISSN 1744-683X

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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