Validation of Force Fields of Rubber through Glass-Transition Temperature Calculation by Microsecond Atomic-Scale Molecular Dynamics Simulation

The Journal of Physical Chemistry. B
Pragati SharmaHossein Ali Karimi-Varzaneh

Abstract

Microsecond atomic-scale molecular dynamics simulation has been employed to calculate the glass-transition temperature (Tg) of cis- and trans-1,4-polybutadiene (PB) and 1,4-polyisoprene (PI). Both all-atomistic and united-atom models have been simulated using force fields, already available in literature. The accuracy of these decade old force fields has been tested by comparing calculated glass-transition temperatures to the corresponding experimental values. Tg depicts the phase transition in elastomers and substantially affects various physical properties of polymers, and hence the reproducibility of Tg becomes very crucial from a thermodynamic point of view. Such validation using Tg also evaluates the ability of these force fields to be used for advanced materials like rubber nanocomposites, where Tg is greatly affected by the presence of fillers. We have calculated Tg for a total of eight systems, featuring all-atom and united-atom models of cis- and trans-PI and -PB, which are the major constituents of natural and synthetic rubber. Tuning and refinement of the force fields has also been done using quantum-chemical calculations to obtain desirable density and Tg. Thus, a set of properly validated force fields, capable of r...Continue Reading

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Aug 29, 2019·Physical Chemistry Chemical Physics : PCCP·Wasinee KhuntaweeJirasak Wong-Ekkabut
May 17, 2019·The Journal of Chemical Physics·Udaya R DahalElena E Dormidontova
Apr 4, 2020·The Journal of Chemical Physics·Nobahar ShahidiManolis Doxastakis
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May 14, 2021·Patterns·Lei TaoYing Li
Aug 4, 2021·The Journal of Chemical Physics·Flavia Cristina Assis SilvaLuciano T Costa
Apr 12, 2018·Langmuir : the ACS Journal of Surfaces and Colloids·Pragati SharmaRajnish Kumar

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