Prediction of the glass transition temperature and design of phase diagrams of butadiene rubber and styrene–butadiene rubber via molecular dynamics simulations

Literature Information

Publication Date 2017-05-25
DOI 10.1039/C7CP00080D
Impact Factor 3.676
Authors

Myung Shin Ryu, Hyoung Gyu Kim, Hyun You Kim, Kyung-Shin Min, Hak Joo Kim, Hyuck Mo Lee


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Abstract

To prevent car accidents, it is important to evaluate the thermal stability of tire rubbers, such as natural rubber (NR), butadiene rubber (BR), and styrene–butadiene rubber (SBR). Controlling the glass transition temperature (Tg) is the main factor for obtaining desirable thermal stability. Here, we developed an optimized equation for the prediction of the Tg of the various rubber systems using molecular dynamics (MD) simulations. We modeled a random copolymer system, blended monomers, and calculated the Tg of butadiene isomers in each composition. From these results, we designed the Tg contour of ternary cis–trans–vinyl butadiene and derived an equation of Tg for the ternary system. Moreover, we developed an equation to evaluate the pseudo-ternary Tg of quaternary SBR and plotted it. Our results present a novel way of predicting the Tg of ternary BR and quaternary SBR, which is critical for rational tire design with optimized thermal and mechanical stability.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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