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首页> 外文期刊>The Journal of Chemical Physics >Communication: Is a coarse-grained model for water sufficient to compute Kapitza conductance on non-polar surfaces?
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Communication: Is a coarse-grained model for water sufficient to compute Kapitza conductance on non-polar surfaces?

机译：通信：是足以计算非极性表面上的Kapitza电导的水的粗粒模型吗？

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摘要

Coarse-grained models have increasingly been used in large-scale particle-based simulations. However, due to their lack of degrees of freedom, it is a priori unlikely that they straightforwardly represent thermal properties with the same accuracy as their atomistic counterparts. We take a first step in addressing the impact of liquid coarse-graining on interfacial heat conduction by showing that an atomistic and a coarse-grained model of water may yield similar values of the Kapitza conductance on few-layer graphene with interactions ranging from hydrophobic to mildly hydrophilic. By design the water models employed yield similar liquid layer structures on the graphene surfaces. Moreover, they share common vibration properties close to the surfaces and thus couple with the vibrations of graphene in a similar way. These common properties explain why they yield similar Kapitza conductance values despite their bulk thermal conductivity differing by more than a factor of two. Published by AIP Publishing.
机译：粗粒模型越来越多地用于大规模的基于粒子的模拟。然而，由于它们缺乏自由度，因此它们是不可能的，因此它们直截了当地代表具有与其原子对应物相同的热性能。我们通过表明原子和粗粒水模型可以在几层石墨烯上产生类似的相互作用，从疏水中的较少石墨烯上产生类似值的液体和粗粒水模型来解决液体粗糙传导对界面热传导对界面热传导的影响。与疏水的相互作用，相互作用可以产生类似的Kapitza电导值轻度亲水。通过设计采用水模型在石墨烯表面上产生类似的液体层结构。此外，它们共享靠近表面的常见振动性能，从而以类似的方式加上石墨烯的振动。这些常见的属性解释了为什么它们产生类似的Kapitza电导值，尽管它们的散热导热率不同于两个倍数。通过AIP发布发布。

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