United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids

Khot, Aditi; Lindsey, Rebecca K.; Lewicki, James P.; Maiti, Amitesh; Goldman, Nir; Kroonblawd, Matthew P.

doi:10.1039/D2CP04920A

Title: United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids

Journal Article · Wed Mar 29 00:00:00 EDT 2023 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/D2CP04920A· OSTI ID:1962717

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Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA, Department of Chemical Engineering, Purdue University, West Lafayette, Indiana 47907, USA
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA, Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA, Department of Chemical Engineering, University of California, Davis, California 95616, USA

Siloxane systems consisting primarily of polydimethylsiloxane (PDMS) are versatile, multifaceted materials that play a key role in diverse applications. However, open questions exist regarding the correlation between their varied atomic-level properties and observed macroscale features. To this effect, we have created a systematic workflow to determine coarse-grained simulation models for crosslinked PDMS in order to further elucidate the effects of network changes on the system's rheological properties below the gel point. Our approach leverages a fine-grained united atom model for linear PDMS, which we extend to include crosslinking terms, and applies iterative Boltzmann inversion to obtain a coarse-grain “bead-spring-type” model. We then perform extensive molecular dynamics simulations to explore the effect of crosslinking on the rheology of silicone fluids, where we compute systematic increases in both density and shear viscosity that compare favorably to experiments that we conduct here. The kinematic viscosity of partially crosslinked fluids follows an empirical linear relationship that is surprisingly consistent with Rouse theory, which was originally derived for systems comprised of a uniform distribution of linear chains. The models developed here serve to enable quantitative bottom-up predictions for curing- and age-induced effects on macroscale rheological properties, allowing for accurate prediction of material properties based on fundamental chemical data.

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

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

Grant/Contract Number:: Contract DE-AC52-07NA27344; AC52-07NA27344

OSTI ID:: 1962717

Alternate ID(s):: OSTI ID: 1994045

Report Number(s):: LLNL-JRNL-840690; PPCPFQ

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Vol. 25 Journal Issue: 13; ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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