du.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
The mechanism of energy transfer in H2O-H2O collisions - a molecular dynamics simulation
1998 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 236, no 1-3, 189-205 p.Article in journal (Refereed) Published
Abstract [en]

Earlier work on the activation-deactivation mechanism of gas phase unimolecular reactions is extended to the study of the detailed energy transfer mechanism in collisions of water molecules. Molecular dynamics simulations of binary collisions between a reactant water molecule at high internal energy with medium molecules at various selected initial temperatures are compared with results from approximate statistical theory. Energy transfer is related to i. interaction strength, ii. hard atom–atom encounters, iii. multiple minima in the center of mass separation, iv. collision lifetime and v. anharmonicity of the intramolecular potential function. The observed trends are interpreted within the framework of the partially ergodic multiple encounter theory PEMET. of collisional energy transfer. By comparison with typical stable molecule collisions the water–water collisions are more efficient as a reflection of the strong hydrogen bonding interactions. A good agreement between PEMET and molecular dynamics simulations over a wide range of interaction strengths and initial reactant energies is shown, indicating the possibility of a priori use of the PEMET model.

Place, publisher, year, edition, pages
1998. Vol. 236, no 1-3, 189-205 p.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:du-23351DOI: 10.1016/S0301-0104(98)00231-6OAI: oai:DiVA.org:du-23351DiVA: diva2:1046355
Available from: 2016-11-14 Created: 2016-11-14 Last updated: 2016-11-14Bibliographically approved
In thesis
1. Dynamical theory of collisional energy transfer between reactant and medium molecules
Open this publication in new window or tab >>Dynamical theory of collisional energy transfer between reactant and medium molecules
2001 (English)Doctoral thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
Göteborg: Göteborgs universitet, 2001
National Category
Physical Chemistry
Identifiers
urn:nbn:se:du-23355 (URN)91-974011-0-2 (ISBN)
Public defence
(English)
Opponent
Supervisors
Available from: 2016-11-14 Created: 2016-11-14 Last updated: 2016-11-14Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Svedung, Harald
In the same journal
Chemical Physics
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 4 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf