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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dynamics and Kinetics of Heat Transfer at the Interface of Model Diamond {111} Nanosurfaces
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Dynamics and Kinetics of Heat Transfer at the Interface of Model Diamond {111} Nanosurfaces

机译：金刚石{111}纳米表面模型界面传热的动力学和动力学

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摘要

A molecular dynamics simulation was performed to study the effect of an applied force on heat transfer at the interface of model diamond {111} nanosurfaces.The force was applied to a small,hot nanosurface at 800,1000,or 1200 K brought into contact with a larger,colder nanosurface at 300 K.The relaxation of the initial nonequilibrium interfacial force occurs on a subpicosecond time scale,much shorter than that required for heat transfer.Heat transfer occurs with exponential kinetics and a rate constant that increases linearly with the interfacial force according to 7 x 10~(-4) ps~(-1)N.This rate constant only increases by at most 10% as the temperature of the hot surface is increased from 800 to 1200 K.Replacing the interfacial H-atoms on both surfaces by D atoms also has a very small effect on the heat transfer.However,if one nanosurface has H atoms on its interface and the other nanosurface's interface has D atoms,then there is a marked 25% decrease in the rate constant for heat transfer.Increasing the size of the hot surface,and,thus,the interfacial contact area,increases the rate of heat transfer but not the rate constant.For the same interfacial force,different anharmonic models for the nanosurfaces' potential energy function give the same heat transfer rate constant.The possibility of quantum effects for heat transfer across the diamond interface is considered.
机译：进行了分子动力学模拟，以研究施加的力对模型金刚石{111}纳米表面界面处的传热的影响。该力被施加到与表面接触的800,1000或1200 K的小的热纳米表面上较大的冷态纳米表面，在300 K时。初始非平衡界面力的松弛发生在皮秒以下的时间尺度上，比传热所需的时间短得多。传热发生时具有指数动力学，并且速率常数随界面力线性增加根据7 x 10〜（-4）ps〜（-1）/ nN的比率，当热表面温度从800 K增加到1200 K时，此速率常数最多仅增加10％。 D原子在两个表面上对传热的影响也很小。但是，如果一个纳米表面的界面上有H原子，而另一个纳米表面的界面上有D原子，则其速率常数会显着降低25％。热量nsfer。增加热表面的尺寸，从而增加界面接触面积，增加了传热速率，但没有增加速率常数。对于相同的界面力，纳米表面势能函数的不同非谐模型给出相同的结果。传热速率常数。考虑了通过金刚石界面传热的量子效应的可能性。

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