Published March 17, 2010 | Version v1
Journal article

Computer simulations of the restricted primitive model at very low temperature and density

  • 1. SUPA, School of Physics and Astronomy, University of Edinburgh, Mayfield Road, Edinburgh EH9 3JZ (United Kingdom)
  • 2. School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ (United Kingdom)
  • 3. Department of Material Science and Engineering, Northwestern University, 2220 Campus Drive, Evanston, IL 60208-3108 (United States)
  • 4. Institute for Theoretical Physics, Utrecht University, Leuvenlaan 4, 3584 CE Utrecht (Netherlands)
  • 5. Soft Condensed Matter, Debye Institute for NanoMaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht (Netherlands)

Description

The problem of successfully simulating ionic fluids at low temperature and low density states is well known in the simulation literature: using conventional methods, the system is not able to equilibrate rapidly due to the presence of strongly associated cation-anion pairs. In this paper we present a numerical method for speeding up computer simulations of the restricted primitive model (RPM) at low temperatures (around the critical temperature) and at very low densities (down to 10-10σ-3, where σ is the ion diameter). Experimentally, this regime corresponds to typical concentrations of electrolytes in nonaqueous solvents. As far as we are aware, this is the first time that the RPM has been equilibrated at such extremely low concentrations. More generally, this method could be used to equilibrate other systems that form aggregates at low concentrations.

Availability note (English)

Available from http://dx.doi.org/10.1088/0953-8984/22/10/104122

Additional details

Identifiers

DOI
10.1088/0953-8984/22/10/104122;
PII
S0953-8984(10)33136-5;

Publishing Information

Journal Title
Journal of Physics. Condensed Matter
Journal Volume
22
Journal Issue
10
Journal Page Range
[6 p.]
ISSN
0953-8984
CODEN
JCOMEL

Conference

Title
CECAM workshop on new trends in simulating colloids and self-assembling systems
Dates
15-18 Jul 2009
Place
Lausanne (Switzerland)

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
41097943
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Resource subtype / Literary indicator
Conference
Descriptors DEI
ANIONS; CATIONS; COMPUTERIZED SIMULATION; CRITICAL TEMPERATURE; DENSITY; ELECTROLYTES; FLUIDS; NONAQUEOUS SOLVENTS; TEMPERATURE RANGE 0013-0065 K; TEMPERATURE RANGE 0065-0273 K
Descriptors DEC
CHARGED PARTICLES; IONS; PHYSICAL PROPERTIES; SIMULATION; SOLVENTS; TEMPERATURE RANGE; THERMODYNAMIC PROPERTIES; TRANSITION TEMPERATURE