Document Detail

Simulation of symmetric tricritical behavior in electrolytes.
MedLine Citation:
PMID:  17014188     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Despite extensive experimental, theoretical, and simulation efforts, a unified description of ionic phase transitions and criticality has not yet emerged. In this work, we investigate the phase behavior of the restricted primitive model of electrolyte solutions on the simple cubic lattice using grand canonical Monte Carlo simulations and finite-size scaling techniques. The phase diagram of the system is distinctly different from its continuum-space analog. We find order-disorder transitions for reduced temperatures T* < or approximately 0.51, where the ordered structures resemble those of the NaCl crystal. The order-disorder transition is continuous for 0.15 < or approximately T* < or approximately 0.51 and becomes first order at lower temperatures. The line of first-order transitions is a line of three-phase coexistence between a disordered and two ordered phases. The line of continuous, second-order transitions meets this line of triple points at a tricritical point at T* approximately equal to 0.1475. We locate the line of continuous transitions, and the line of triple points using finite-size scaling techniques. The tricritical temperature is estimated by extrapolation of the size-dependent tricritical temperatures obtained from a sixth-order Landau expansion of the free energy. Our calculated phase diagram is in qualitative agreement with mean-field theories.
Ruichao Ren; C J O'Keeffe; G Orkoulas
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  125     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2006 Sep 
Date Detail:
Created Date:  2006-10-03     Completed Date:  2007-08-14     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  124504     Citation Subset:  -    
Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, CA 90095, USA.
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