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首页> 外文期刊>Journal of Experimental and Theoretical Physics >Molecular Transport in Subnanometer Channels
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Molecular Transport in Subnanometer Channels

机译:亚纳米通道中的分子运输

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The density functional method is used to show that the description of molecular transport in subnanometer channels reduces to the description of diffusion in a one-dimensional system where strong density fluctuations with a finite cluster lifetime. A new diffusion mechanism is proposed; it makes it possible to explain the transition from activated diffusion of single particles in a channel at a low filling factor to fast barrier-free diffusion, which consists of the propagation of density disturbances at high filling factor. It is shown that as the filling factor increases, the attraction between the molecules (the effective attraction of molecules-hard spheres) causes the energy barrier for diffusion along the channel axis to vanish. Another consequence of the "effective" attraction between the molecules is the formation of molecular clusters in the channel, which possess a finite lifetime because of the one-dimensionality of the system. The size and lifetime of the clusters increase with the filling factor of the channel. The diffusion of particles in clusters is a barrier-free process of propagation of density disturbances. The dependences obtained for the diffusion coefficient on the pressure, temperature, and filling factor make it possible to describe, even in the hard-sphere model, all experimental data known to the authors.
机译:密度泛函方法用于表明,对亚纳米通道中分子迁移的描述简化为一维系统中对扩散的描述,在该系统中,密度波动剧烈且簇寿命有限。提出了一种新的扩散机制。它使得可以解释从低填充率的通道中单个粒子的激活扩散到快速无障碍扩散的过渡,该过渡包括高填充率时密度扰动的传播。结果表明,随着填充因子的增加,分子之间的吸引力(分子-硬球的有效吸引力)导致沿通道轴扩散的能垒消失。分子之间“有效”吸引的另一个结果是在通道中形成分子簇,由于系统的一维性,它们具有有限的寿命。簇的大小和寿命随通道的填充因子而增加。粒子在团簇中的扩散是密度扰动传播的无障碍过程。扩散系数对压力,温度和填充因子的依赖性使得即使在硬球模型中也可以描述作者已知的所有实验数据。

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