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Increasing the thermal conductivity of styrene butadiene rubber: insights from molecular dynamics simulation

机译：增加苯乙烯丁二烯橡胶的导热系数：分子动力学模拟的见解

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It is very important to improve the thermal conductivity of styrene butadiene rubber (SBR) which can widen its application. By employing reverse nonequilibrium molecular dynamics simulations in a full atomistic resolution, the effect of the composition ratio of styrene, temperature, and tensile strain on the thermal conductivity of SBR has been investigated in this work. The results indicate that the thermal conductivity of SBR gradually decreases with increasing composition ratio of styrene. This closely depends on the number of degrees of freedom and the diffusion coefficient of backbone atoms. Under the tensile field, the orientation of backbone bonds improves the thermal conductivity parallel to the tensile direction, but reduces the thermal conductivity perpendicular to it. Meanwhile, the thermal conductivity parallel to the tensile direction is enhanced with the strain rate while it is reduced with the composition ratio of styrene. Interestingly, there exists a linear relationship between the logarithm of anisotropy of the thermal conductivity and the orientation degree of bonds. Finally, the parallel thermal conductivity of the strained SBR first rises and then declines with temperature. This transition reflects a crossover from disorder to anharmonicity dominated phonon transport. Moreover, the transition temperature is gradually reduced with increasing strain which is attributed to the polymer orientation. In summary, this work provides some fundamental insights into the thermal transport processes in SBR with different composition ratios of styrene and temperature, especially under tensile strain.
机译：提高苯乙烯丁二烯橡胶（SBR）的导热系数非常重要，这可以扩大其应用。通过在全原子分辨率中采用逆向非纤维分子动力学模拟，在这项工作中已经研究了苯乙烯，温度和拉伸应变对SBR导热率的作用。结果表明，随着苯乙烯的组成比的增加，SBR的导热率逐渐降低。这密切依赖于自由度和骨架原子的扩散系数。在拉伸场下，骨架键的取向改善了与拉伸方向平行的导热率，而是降低了垂直于其的导热率。同时，随着苯乙烯的组成比减小，与应变率平行的导热率并平行于拉伸方向增强。有趣的是，导热率各向异性的对数与键合方向度之间存在线性关系。最后，紧张SBR的平行导热率首先上升，然后用温度下降。这种转变反映了从紊乱到Anharmonicity主导的声子传输的交叉。此外，随着抑制聚合物取向的增加，过渡温度逐渐减小。总之，这项工作在SBR中的热传输过程中提供了一些基本的见解，其具有不同的苯乙烯和温度的组成比，特别是在拉伸菌株下。

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