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利用分子动力学模拟方法,考察了受限于圆柱形纳米孔道内I2/Ar溶液的振动传能及扩散动力学.计算得到了溶质振动弛豫时间T1、溶剂轴向扩散系数Dz随孔道半径变化的规律.结果表明:T1随着孔道半径的增大而减小;而Dz随着孔道半径的增大而增大;与预期的一致,随着孔道半径的增大,孔道的限制作用逐渐减小,T1与Dz趋近于相应的非受限溶液体相值.此外,通过考察溶质、溶剂与孔道的相互作用,在原子、分子层次上揭示了限制作用对传能与传质影响的机制.
The molecular dynamics simulation method was used to investigate the vibrational transfer and diffusion kinetics of I2 / Ar solution in a cylindrical nanopore. The solute relaxation time T1 and the axial diffusion coefficient Dz The results show that: T1 decreases with the increase of pore radius; and Dz increases with the increase of pore radius. As expected, with the increase of pore radius, the pore size decreases gradually Small, T1 and Dz approached the corresponding unrestricted phase values of the solution.In addition, by investigating the interaction of solute, solvent and pore, the mechanism of the effect of the restriction on energy transfer and mass transfer was revealed at the atomic and molecular levels .