Molecular Dynamics Simulation of [2] Rotaxane Switch
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Authors
Wu, Peiqiao
Dharmadhikari, Bhushan V.
Patra, Prabir
Xiong, Xingguo
Issue Date
2022-03-28
Type
Other
Language
en
Keywords
Molecular electronic devices , Voltage-driven [2] rotaxane , Nanoscale molecular dynamics , Visual molecular dynamics
Alternative Title
Abstract
Although the development of molecular electronic devices faces challenges, researchers still have confidence in molecular electronics. Nowadays, researchers have revealed a series of electrical, optical, chemical and chiral properties of numerous small molecules for replacing the existing electronic components with the new features. Due to the switching ability that can be driven electrically, the voltage-driven bistable [2]rotaxane molecules are powerful candidates. In this poster, we proved the characteristics of the voltage-driven [2]rotaxane as a molecular electronic switch by using Nanoscale Molecular Dynamics (NAMD) and Visual Molecular Dynamics (VMD) simulation tools.