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Updated: Jul 7, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

在空气/水界面上模拟两性双可变 [2]rotaxane langmuir单层的分子动力学模拟

Seung Soon Jang1, Yun Hee Jang, Yong-Hoon Kim

  • 1Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, USA.

Journal of the American Chemical Society
|October 20, 2005
PubMed
概括

双面性 [2] 罗塔克桑具有可控制的切换行为. 分子动力学模拟揭示了兰格穆尔单层中不同轮素共构的不同包装结构和表面压力,经过实验验证.

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