水通过热活化膜的自扩散
Self-Diffusion of Water through Thermally Activated Membranes
- Universidade Federal Rural do Semi-Árido（半干旱地区联邦农村大学）
机构由 AI 辅助整理，请以论文原文为准。
AI总结：
本研究通过分子动力学模拟探究热活化膜存在时SPC/E水的自扩散，明确膜的热控随机行为对水的动力学特性的局部影响，为膜调控的扩散过程研究提供了微观层面的依据。
AI中文摘要：
涉及膜的扩散过程在科学与技术领域都具有基础重要性，因为膜作为选择性界面，可调控质量、电荷和信息在多个时空尺度上的传输。本研究采用分子动力学（MD）模拟，计算热活化膜（TAM）存在时，SPC/E水在宽高温范围内的自扩散系数、四面体序参数及氢键（HB）寿命。这些膜表现出热控随机行为，当粒子穿过膜时，会通过概率性诱导弹性散射事件，局部影响粒子动力学。膜的随机行为由S型曲线描述，该曲线取决于系统的约化温度。针对多种膜构型估算了扩散的有效活化能，发现扩散系数通常随膜数量增加而降低，且在高温下与阿伦尼乌斯近似合理吻合。此外，四面体序参数和氢键寿命仅对膜的作用呈局部敏感性。
英文摘要：
Diffusion processes involving membranes are of fundamental importance in both science and technology, since membranes serve as selective interfaces that regulate the transport of mass, charge, and information across multiple length and time scales. In this study, we employ molecular dynamics (MD) simulations to calculate the self-diffusion coefficient, tetrahedral order parameter and hydrogen-bond (HB) lifetime of SPC/E water over a wide high-temperature range in the presence of thermally activated membranes (TAMs). These membranes exhibit thermally controlled stochastic behavior that locally influences particle dynamics by probabilistically inducing elastic scattering events as particles traverse the membrane. The stochastic behavior of the membranes is governed by a sigmoidal profile, which depend on the reduced temperature of the system. The effective activation energy for diffusion is estimated for several membrane configurations. It is found that the diffusion coefficients generally decrease with an increase in the number of membranes and are in reasonable agreement with the Arrhenius approximation at high temperatures. Additionally, both the tetrahedral order parameter and the HB lifetime are only locally sensitive to the action of the membranes.
