Document Detail

An approach towards understanding the structure of complex molecular systems: the case of lower aliphatic alcohols.
MedLine Citation:
PMID:  21386575     Owner:  NLM     Status:  In-Data-Review    
An extensive study of liquid aliphatic alcohols methanol, ethanol, and propanol, applying reverse Monte Carlo modelling as a method of interpretation of diffraction data, is presented. The emphasis is on the evaluation of several computational strategies in view of their suitability to obtain high quality molecular models via the reverse Monte Carlo procedure. A consistent set of distances of closest approach and fixed neighbour constraints applicable to all three investigated systems was developed. An all-atom description is compared with a united-atom approach. The potentialities of employment of neutron diffraction data of completely deuterated and isotopically substituted samples, x-ray diffraction data, and results of either molecular dynamics or Monte Carlo calculations were investigated. Results show that parallel application of x-ray and neutron diffraction data, the latter being from completely deuterated samples, within an all-atom reverse Monte Carlo procedure is the most successful strategy towards attaining reliable, detailed, and well-structured molecular models, especially if the models are subsequently refined with the results of molecular dynamics simulations.
Aleksander Vrhovšek; Orsolya Gereben; Szilvia Pothoczki; Matija Tomšič; Andrej Jamnik; Shinji Kohara; László Pusztai
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Publication Detail:
Type:  Journal Article     Date:  2010-09-22
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  22     ISSN:  0953-8984     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2010 Oct 
Date Detail:
Created Date:  2011-03-09     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  England    
Other Details:
Languages:  eng     Pagination:  404214     Citation Subset:  IM    
Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, H-1525 Budapest, PO Box 49, Hungary. Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva 5, SI-1001 Ljubljana, Slovenia.
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