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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Hydrogen Storage in sH Hydrates: A Monte Carlo Study
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Hydrogen Storage in sH Hydrates: A Monte Carlo Study

机译：sH水合物中的氢存储：蒙特卡洛研究

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摘要

Grand canonical Monte Carlo simulations are performed to evaluate the hydrogen-storage capacity of the recently discovered hydrogen hydrates of the sH type, at 274 K and up to 500 MPa. First, the pure H2 hydrate is investigated in order to determine the upper limit of H2 content in sH hydrates. It is found that the storage capacity of the hypothetical pure H2 hydrate could reach 3.6 wt % at 500 MPa. Depending on pressure, the large cavity of this hydrate can accommodate up to eight H2 molecules, while the small and medium ones are singly occupied even at pressures as high as 500 MPa. Next, the binary H2—methylcyclohexane sH hydrate is examined. In this case, the small and medium cavities are again singly occupied, resulting in a maximum H2 uptake of 1.4 wt %. Finally, the results from simulations on pure H2 and binary hydrates are utilized to investigate the potential of H2 storage in sH hydrates where the promoter molecules occupy the medium instead of the large cavities.
机译：进行了大规范的蒙特卡洛模拟，以评估最近发现的sH型氢水合物在274 K和最高500 MPa时的储氢能力。首先，研究纯H2水合物以确定sH水合物中H2含量的上限。发现假设的纯H 2水合物在500MPa下的储存容量可以达到3.6wt％。根据压力的不同，这种水合物的大腔体最多可容纳8个H2分子，而中小分子即使在高达500 MPa的压力下也被单个占据。接下来，检查二元H2-甲基环己烷sH水合物。在这种情况下，小腔和中腔再次被单独占据，导致最大的H2吸收量为1.4 wt％。最后，利用纯H2和二元水合物的模拟结果来研究sH水合物中H2的储存潜力，其中启动子分子占据的是介质而不是大空穴。

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