Knippenberg M Todd, Stuart Steven J, Cheng Hansong
Air Products and Chemicals, Inc, 7201 Hamilton Boulevard, Allentown, PA 18195, USA.
J Mol Model. 2008 May;14(5):343-51. doi: 10.1007/s00894-008-0275-2. Epub 2008 Feb 20.
Molecular dynamics simulations of the adsorption of hydrogen molecules in finite single-walled carbon nanotube bundles are presented using a curvature dependent force field. The heat of formation and the effective adsorption capacity are expressed as a function of H(2) distance from adsorbent. The heat of adsorption decreases rapidly with the distance and increasing H(2) loading results in weakening adsorption strength. The effects of nanotube packing and bundle thickness on hydrogen adsorption strength were investigated and the results show that the heat of adsorption can be improved slightly if hydrogen molecules are placed in thicker and inhomogeneously packed nanotube bundles. Only very small diameter nanotube bundles were found to hold promise for significant hydrogen storage for onboard applications.
利用曲率相关力场对有限单壁碳纳米管束中氢分子的吸附进行了分子动力学模拟。生成热和有效吸附容量表示为氢分子与吸附剂距离的函数。吸附热随距离迅速降低，且氢负载量增加会导致吸附强度减弱。研究了纳米管堆积和管束厚度对氢吸附强度的影响，结果表明，如果将氢分子置于更厚且堆积不均匀的纳米管束中，吸附热可略有提高。仅发现非常小直径的纳米管束有望用于车载应用中的大量氢存储。
