Document Detail

Surface structure of sulfuric acid solution relevant to sulfate aerosol: molecular dynamics simulation combined with sum frequency generation measurement.
MedLine Citation:
PMID:  22009046     Owner:  NLM     Status:  Publisher    
Surface structure of aqueous sulfuric acid solution at a typical atmospheric concentration (0.2x, x: mole fraction) is investigated by close collaboration of molecular dynamics (MD) simulation and sum frequency generation (SFG) measurement. The SFG spectra of both O-H and S-O stretching vibrations are provided with different sets of polarization combination. These sets of experimental spectra are consistently elucidated by the MD calculations. In modeling the surface structure, there exists a major uncertainty about local ion composition at the surface region. To address this uncertainty, we performed MD simulations with various assumptions on the local dissociation constants of sulfuric acid, and searched for the condition to be consistent with the experimental spectra. We have thereby concluded that the first acid dissociation of sulfuric acid is almost complete at the surface, while the second dissociation is more strongly suppressed than in the bulk liquid. The present MD simulation elucidates the ion distribution and molecular orientation at the sulfuric acid solution surface, and also the concentration dependence of the SFG spectrum.
Tatsuya Ishiyama; Akihiro Morita; Takayuki Miyamae
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-10-18
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  -     Publication Date:  2011 Oct 
Date Detail:
Created Date:  2011-10-19     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Department of Chemistry, Graduate School of Science, Tohoku University, Aoba-ku, Sendai 980-8578, Japan.
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