Show simple item record

dc.rights.licenseRestricted to current Rensselaer faculty, staff and students. Access inquiries may be directed to the Rensselaer Libraries.
dc.contributorShi, Yunfeng
dc.contributorSiegel, R. W. (Richard W.)
dc.contributorHuang, Liping
dc.contributorKeblinski, Pawel
dc.contributorUnderhill, Patrick T.
dc.contributor.authorChen, Yanping
dc.date.accessioned2021-11-03T08:04:35Z
dc.date.available2021-11-03T08:04:35Z
dc.date.created2014-01-17T14:38:07Z
dc.date.issued2013-08
dc.identifier.urihttps://hdl.handle.net/20.500.13015/972
dc.descriptionAugust 2013
dc.descriptionSchool of Engineering
dc.description.abstractActive 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.
dc.language.isoENG
dc.publisherRensselaer Polytechnic Institute, Troy, NY
dc.relation.ispartofRensselaer Theses and Dissertations Online Collection
dc.subjectMaterials science and engineering
dc.titleModeling active nanosystems by reactive molecular dynamics
dc.typeElectronic thesis
dc.typeThesis
dc.digitool.pid170114
dc.digitool.pid170115
dc.digitool.pid170116
dc.rights.holderThis electronic version is a licensed copy owned by Rensselaer Polytechnic Institute, Troy, NY. Copyright of original work retained by author.
dc.description.degreePhD
dc.relation.departmentDept. of Materials Science and Engineering


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record