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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

空気/水界面におけるアンフィフィリックビスタブル [2]ロタキサン・ラングミューア・モノレイヤーの分子動態シミュレーション

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
まとめ

ビスタブル[2]ロタキサンは制御可能なスイッチング行動を示す. 分子ダイナミクスシミュレーションは,実験によって検証されたラングミュアー単層における異なるロタキサン共構成の異なる包装構造と表面圧力を明らかにしています.

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