Modeling active nanosystems by reactive molecular dynamics

Authors
Chen, Yanping
ORCID
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170115_Chen_rpi_0185E_10188.pdf (6.53 MB)
Other Contributors
Shi, Yunfeng
Siegel, R. W. (Richard W.)
Huang, Liping
Keblinski, Pawel
Underhill, Patrick T.
Issue Date
2013-08
Keywords
Materials science and engineering
Degree
PhD
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This electronic version is a licensed copy owned by Rensselaer Polytechnic Institute, Troy, NY. Copyright of original work retained by author.
Full Citation
URI
https://hdl.handle.net/20.500.13015/972
Abstract
Active nanosystems are among the most challenging and exciting research areas in nanoscience and nanotechnology. This dissertation focuses on the modeling of the active nanosystems that are composed of the autonomous catalytic nanomotors using molecular simulations. We first designed and characterized both linear and rotary catalytic nanomotors propelled by chemical energy. Autonomous motions were observed in reactive molecular dynamics simulations, which can be understood from a momentum-transfer propulsion model. Based on the study of these individual active objects, we then investigated the dynamic self-assembly behavior of the linear nanomotors under confinement. Local configurations of the nanomotors were found to be affected by the dissipative chemical propulsion force. Lastly, in order to overcome spatial and temporal limitations in reactive molecular dynamics simulations, a coarse-grained model was developed to perform the mesoscale simulations of the self-propelled nanoparticles. It was found the propulsion force facilitates the kinetics of self-assembly and leads to a transition from normal to giant fluctuation in density.
Description
August 2013
School of Engineering
Department
Dept. of Materials Science and Engineering
Publisher
Rensselaer Polytechnic Institute, Troy, NY
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