QM/MM studies of gas-liquid collisional energy transfer

Xiaohu Li, George C. Schatz

Research output: Chapter in Book/Report/Conference proceedingConference contribution


In this manuscript we describe a molecular dynamics method that has recently been developed to model collisional energy transfer in collisions of hyperthermal gas-phase molecules with ionic liquid surfaces. This method is based on a quantum mechanics/molecular mechanics (QM/MM) partitioning in which electronic structure methods are used to determine forces for the hyperthermal gaseous molecule and molecules in the liquid which it directly interacts with during the first 10 ps of the collision process, while empirical potentials are used for atoms in the liquid that are not directly involved in interacting with the gaseous molecule. Collisions of the gaseous molecule with the liquid surface are simulated using molecular dynamics methods, and from this it is possible to determine energy transfer associated with the gas-surface collision, including scattering of the molecule from the liquid that leads to energy and momentum transfer, and trapping of the gas molecule in the liquid. We illustrate this approach with an application to the collision of hyperthermal CO2 with two ionic liquid surfaces: [bmim][BF4] and [bmim][Tf2N]. The results are used to model recent experimental studies, and our analysis includes an examination of rotational and angular distributions associated with the CO2 scattering, and the translational diffusion and vibrational relaxation of the trapped CO2.

Original languageEnglish (US)
Title of host publicationTheory and Applications in Computational Chemistry
Subtitle of host publicationThe First Decade of the Second Millennium, International Congress TACC-2012
EditorsJean-Marie Andre, Enrico Clementi, J. Andrew McCammon
PublisherAmerican Institute of Physics Inc.
Number of pages8
ISBN (Electronic)9780735410572
StatePublished - 2012
EventInternational Congress in Theory and Applications in Computational Chemistry: The First Decade of the Second Millennium, TACC 2012 - Pavia, Italy
Duration: Sep 2 2012Sep 7 2012

Publication series

NameAIP Conference Proceedings
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616


OtherInternational Congress in Theory and Applications in Computational Chemistry: The First Decade of the Second Millennium, TACC 2012


  • Ionic liquid
  • QM/MM
  • collisional energy transfer
  • diffusion
  • energy transfer
  • hyperthermal
  • molecular dynamics

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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