Molecular dynamics simulations of acid/base induced switching of a bistable rotaxane

Rotaxane nanomachines in future molecular electronics

“…In addition, some details in the results are noteworthy. In water, the [2]rotaxane molecule show asymmetry between its forward and backward switching processes [129,166]. In a vacuum, which lacks friction, the switching process is much faster than that in other solvents.…”

“…Then, it can provide an evaluation of electrical performance to design and optimize the circuit. From the perspective of a molecular machine, the molecular dynamics, 60,76,85,[87][88][89][90][91]94,95,[112][113][114][115]119,127,129,132,145,156,166 synthesis, NMR measurement, free energy analysis of rotaxane, 76,82,85,106,108,112,114,116,117,119,127,132,144,153 the mechanism and measurement of shuttles, etc. have been widely studied.…”

“…In water, the [2]rotaxane molecule shows asymmetry between its forward and backward switching processes. 129,166 In a vacuum, which lacks friction, the switching process is much faster than that in other solvents. However, the vacuum environment also lacks the interaction of the medium, and the molecular energy conduction to the outside is restrained.…”

“…Many research studies about [2]rotaxane and its applications to moletronics have been reported. 52–166…”