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采用巨正则蒙特卡罗方法,在298K和10MPa下,系统地研究了碳纳米管及其阵列的物理吸附储氢量与单壁管的管径、多壁管的层间距和管层数、单壁管阵列的管间距和排列方式的关系.发现单壁管的管径等于6nm时,管内的储氢密度达到最大;多壁管的层间距由0 34nm增大至0 61或0 88nm时,物理吸附储氢量明显增大;单壁管阵列的管间距等于1 7nm时,其管外间隙处的储氢密度达到最大,且方阵阵列优于三角阵列;当单壁管阵列的管间距大于0 6nm时,其管外的储氢密度均大于管内的储氢密度.指出合理地选择单壁管的管径、多壁管的层间距、单壁管阵列的管间距和排列方式,可以有效地提高碳纳米管及其阵列的物理吸附储氢量,并给出了相应的理论解释.
By using the macropore Monte Carlo method, the physical adsorption capacities of carbon nanotubes and their arrays, the diameters of single-walled tubes, the inter-layer spacing of multi-walled tubes and the number of layers of tubes were systematically studied at 298K and 10MPa. The relationship between the tube spacing and arrangement of the wall tube array was found.It was found that when the tube diameter of the single-walled tube is equal to 6 nm, the hydrogen storage density in the tube reaches the maximum. When the interlayer spacing of the multi-wall tube increases from 0 34 nm to 0 61 or 0 88 nm, The physical adsorption of hydrogen storage capacity increased significantly; single-walled tube array tube spacing is equal to 1 7nm, the outer tube outermost hydrogen storage density reaches the maximum, and the phalanx array is superior to the triangular array; when the single-wall tube array spacing When more than 0 6nm, the hydrogen storage density outside the tube is greater than the hydrogen storage density in the tube.It is pointed out that the reasonable selection of single-walled tube diameter, multi-wall tube spacing, single-wall tube array spacing and arrangement, Which can effectively increase the physical adsorption capacity of carbon nanotubes and their arrays, and give corresponding theoretical explanations.