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首页> 外文会议>ASME International Conference on Nanochannels, Microchannels, and Minichannels >A MOLECULAR DYNAMICS ANALYSIS OF QUANTUM EFFECT ON THE THERMODYNAMIC PROPERTIES OF LIQUID HYDROGEN
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A MOLECULAR DYNAMICS ANALYSIS OF QUANTUM EFFECT ON THE THERMODYNAMIC PROPERTIES OF LIQUID HYDROGEN

机译：量子效应对液态氢热力学性质的分子动力学分析

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Liquid Hydrogen plays an important role in hydrogen energy society. Therefore it is important to understand its thermal and transport properties accurately. However cryogenic hydrogen has unusual thermodynamic properties because of its quantum nature. The thermal de Broglie wavelength of cryogenic hydrogen molecule becomes the same order as molecular diameter. Therefore, each molecular position and its momentum cannot be defined classically. Because of this nature, hydrogen molecules show higher diffusivity than classical counterpart. Until now, the effects of quantum nature of hydrogen and its mechanism on the thermodynamic properties have not been clarified in detail. Especially, how the quantum nature would effect on the energy transfer in molecular scale has not been clarified. An accurate understanding of the effect and mechanism of quantum nature is important for hydrogen storage method and energy devices which use hydrogen as a fuel. In this study, therefore, we investigated the effect of this quantum nature and its mechanism on the thermodynamic and transport properties of cryogenic hydrogen using classical Molecular Dynamics (MD) method and quantum molecular dynamics method. We applied path integral Centroid Molecular Dynamics (CMD) method for the analysis. First, we have conducted thermodynamic estimation of cryogenic hydrogen using the MD methods. This simulation was performed across a wide density-temperature range. Using these results, equations of state (EOS) were obtained by Kataoka's method, and these were compared with experimental data according to the principle of corresponding states. As a result, it was confirmed that both quantitative and qualitative effect of the quantum nature on the thermodynamic properties of hydrogen are large. It was also found that taking account the quantum nature makes larger virial pressure and weaker intermolecular interaction energy. Second, we have calculated the diffusion coefficient of liquid hydrogen to clarify the effect of the quantum nature on the transport properties. We used Green-Kubo form for the calculation using velocity autocorrelation function. The simulation was performed across a wide temperature range. CMD simulation results were compared with classical simulation results and experimental data. We clarified the effect of quantum nature on the transport properties of liquid hydrogen.
机译：液态氢起着氢能源社会的重要作用。因此，必须准确理解其热性能和传输性能是非常重要的。然而低温氢气由于其量子性质的不同寻常的热力学性质。低温氢分子的热德布罗意波长变顺序相同的分子直径。因此，每个分子的位置和其动量不能经典定义。由于这种性质，氢分子显示出比传统的对应物更高的扩散率。直到现在，氢及其上的热力学性质机构的量子性质的影响尚未被阐明的细节。尤其是，量子性质如何在分子尺度的能量转移效应尚未阐明。的效果和量子性质的机制准确理解为其中使用氢作为燃料的氢的存储方法及能量设备重要。在这项研究中，因此，我们研究了该量子性质的影响及其对使用经典分子动力学（MD）方法和量子分子动力学方法低温氢气的热动力和传送特性的机制。我们申请了分析路径积分重心分子动力学（CMD）方法。首先，我们采用MD方法进行低温氢气的热力学估计。这种模拟是在很宽的密度 - 温度范围内进行。利用这些结果，由片冈的方法获得的状态（EOS）的方程组，并且将这些根据对应状态的原理与实验数据进行比较。其结果是，可以确认，的量子性质上氢的热力学性质的定量和定性的效果大。有人还发现，考虑到量子性质使得大维里的压力和较弱的分子间相互作用的能量。第二，我们计算液态氢的扩散系数，以澄清的量子性质上的传输性能的影响。我们使用绿色久保形式使用速度自相关函数的计算。模拟是在宽的温度范围内进行。 CMD模拟结果与经典的仿真结果和实验数据进行了比较。我们澄清液态氢的传输性能量子性质的效果。

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