skip to main content

SciTech ConnectSciTech Connect

Title: Asymmetric energy flow in liquid alkylbenzenes: A computational study

Ultrafast IR-Raman experiments on substituted benzenes [B. C. Pein et al., J. Phys. Chem. B 117, 10898–10904 (2013)] reveal that energy can flow more efficiently in one direction along a molecule than in others. We carry out a computational study of energy flow in the three alkyl benzenes, toluene, isopropylbenzene, and t-butylbenzene, studied in these experiments, and find an asymmetry in the flow of vibrational energy between the two chemical groups of the molecule due to quantum mechanical vibrational relaxation bottlenecks, which give rise to a preferred direction of energy flow. We compare energy flow computed for all modes of the three alkylbenzenes over the relaxation time into the liquid with energy flow through the subset of modes monitored in the time-resolved Raman experiments and find qualitatively similar results when using the subset compared to all the modes.
Authors:
 [1] ;  [2] ;  [1]
  1. Department of Chemistry and Chemical Physics Program, University of Nevada, Reno, Nevada 89557 (United States)
  2. (FRIAS), Freiburg (Germany)
Publication Date:
OSTI Identifier:
22489704
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 14; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BENZENE; COMPARATIVE EVALUATIONS; LIQUIDS; MOLECULES; QUANTUM MECHANICS; TOLUENE