Chemical Reaction Dynamics in Nanoscle Environments

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Description

The major focus of the research in this program is the study of the behavior of molecular systems confined in nanoscale environments. The goal is to develop a theoretical framework for predicting how chemical reactions occur in nanoscale environments. To achieve this goal we have employed ab initio quantum chemistry, classical dynamics and quantum dynamics methods. Much of the research has focused on the behavior of molecules confined within single-walled carbon nanotubes (SWCNTs). We have also studied interactions of small molecules with the exterior surface of SWCNTs. Nonequilibrium molecular dynamics of interfaces of sliding surface interfaces have also been performed.

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Goldfield, Evelyn M. September 26, 2006.

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Description

The major focus of the research in this program is the study of the behavior of molecular systems confined in nanoscale environments. The goal is to develop a theoretical framework for predicting how chemical reactions occur in nanoscale environments. To achieve this goal we have employed ab initio quantum chemistry, classical dynamics and quantum dynamics methods. Much of the research has focused on the behavior of molecules confined within single-walled carbon nanotubes (SWCNTs). We have also studied interactions of small molecules with the exterior surface of SWCNTs. Nonequilibrium molecular dynamics of interfaces of sliding surface interfaces have also been performed.

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  • Report No.: DOE/ER/15212-1
  • Grant Number: FG02-01ER15212
  • DOI: 10.2172/891931 | External Link
  • Office of Scientific & Technical Information Report Number: 891931
  • Archival Resource Key: ark:/67531/metadc882413

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Creation Date

  • September 26, 2006

Added to The UNT Digital Library

  • Sept. 21, 2016, 2:29 a.m.

Description Last Updated

  • Nov. 4, 2016, 5:44 p.m.

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Goldfield, Evelyn M. Chemical Reaction Dynamics in Nanoscle Environments, report, September 26, 2006; United States. (digital.library.unt.edu/ark:/67531/metadc882413/: accessed August 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.