| Revisiting aqueous-acetone mixtures through the concept of molecular emulsions. | |
| | |
MedLine Citation:
|
PMID: 23039602 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
|
Aqueous acetone mixtures represent a good example of perfectly miscible liquids in reality, and that hard to mix in silico. This is related to a key problem in molecular simulations, which is to distinguish between strongly micro-segregated mixtures from phase-separated ones. The Kirkwood-Buff integrals of in silico aqueous mixtures are often found to be dramatically higher than the experimental ones, hinting at a possible underlying phase separation. This is the case for many combinations of the force field models chosen for water or for acetone. Herein, we demonstrate, through a proper handling of the tail of the correlation functions, that these high values of the Kirkwood-Buff integrals represent in fact a transient regime within the segregated spatial domains, and that they asymptotically settle down to values in much better agreement with the experimental ones. The concept central to this new approach is that of molecular emulsions, where the long range part of the correlations is modulated by the micro-segregated domains, and that it is necessary to take into this modulation in order to recover the correct thermodynamical properties. |
| | |
Authors:
|
Bernarda Kežić; Aurélien Perera |
Publication Detail:
|
Type: JOURNAL ARTICLE |
Journal Detail:
|
Title: The Journal of chemical physics Volume: 137 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2012 Oct |
Date Detail:
|
Created Date: 2012-10-8 Completed Date: - Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: - |
Other Details:
|
Languages: ENG Pagination: 134502 Citation Subset: - |
Affiliation:
|
Laboratoire de Physique Théorique de la Matière Condensée (UMR CNRS 7600), Université Pierre et Marie Curie, 4 Place Jussieu, F75252, Paris Cedex 05, France. |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
|
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: Solvation of fullerene and fulleride ion in liquid ammonia: Structure and dynamics of the solvation ...
Next Document: The phase diagram of ice Ih, II, and III: A quasi-harmonic study.