Statistical Thermodynamics of Hindered Rotation from Computer Simulations

Details

• Personal Author:
  Demchuk, Eugene ; Singh H
• Description:
  Due to the nonlinearity of internal molecular coordinate space, comprehensive statistical mechanical treatment of polyatomic molecules presents a formidable theoretical problem where traditional statistics does not hold. Here we introduce a new theoretical approach to the hindered internal rotor problem, which relies on simulated statistics of microstates, rather than on first-principles calculations of the partition function. The concept links traditional statistical-mechanical thermodynamics to an authentic treatment of curvilinear descriptive statistics. The results are illustrated by classical molecular dynamics simulations. [Description provided by NIOSH]
• Subjects:
  Computers Occupational Health Safety
• Keywords:
  Mathematical-models Models Molecular-structure Simulation-methods Statistical-analysis Thermodynamics
• ISSN:
  0026-8976
• Document Type:
  Text
• Genre:
  Journal Article
• Place as Subject:
  OSHA Region 3 ; West Virginia
• CIO:
  National Institute for Occupational Safety and Health (NIOSH)
• Division:
  HELD - Health Effects Laboratory Division
• Topic:
  Workplace Safety & Health
• Location:
  North America
• Volume:
  99
• Issue:
  8
• NIOSHTIC Number:
  nn:20021714
• Citation:
  Mol Physics 2001 Apr; 99(8):627-636
• Email:
  eed5@cdc.gov
• Federal Fiscal Year:
  2001
• Peer Reviewed:
  True
• Source Full Name:
  Molecular Physics
• Collection(s):
  National Institute for Occupational Safety and Health
• Main Document Checksum:
  urn:sha-512:aba82134057f4542e2430d07bcf0cbc07c2e8cd26886c00c38a358df17c32d0dc3476b0783f2dab6498ad22fc989941e73427573db0ff2e9131a263d41172fec
• Download URL:
  https://stacks.cdc.gov/view/cdc/198829/cdc_198829_DS1.pdf
• File Type:
  [PDF - 942.87 KB ]