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计算工具用于从分子动力学轨迹确定异质纳米系统中的局部介电常数

Anju Yadav1, Lela Vuković1,2,3

  • 1Department of Chemistry and Biochemistry, The University of Texas at El Paso, El Paso, Texas 79968, United States.

Journal of chemical theory and computation
|January 14, 2025
PubMed
概括

一个新的计算工具分析分子动力学,以确定复杂系统中的局部介电常数. 与散装水相比,这种方法在脂质双层和纳米管附近显示了较低的介电值.

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Electrochemical Systems01:24

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Electrochemical systems provide a fascinating insight into the dynamic interplay of charged species within various phases. One notable example is the interaction between a membrane permeable to K⁺ ions but not to Cl⁻ ions, separating an aqueous KCl solution from pure water. As K⁺ ions diffuse through the membrane, they generate net charges on each phase, leading to a potential difference between them.Similarly, when a piece of Zn is immersed in an aqueous ZnSO₄ solution, the Zn metal, composed...