Spherical boundary conditions: A finite and system size independent geometry for simulations of electrolytic liquids

Molecular Simulation

Volumn 29, Issue 9, 2003, Pages 527-533

  Hanassab, Shabnam ^a   Vandernoot, T J ^a  

^a QUEEN MARY UNIVERSITY OF LONDON   (United Kingdom)

Author keywords

Geometry; Hypersphere and Electrolytes; Monte Carlo simulations; Non Euclidean; Spherical Boundary Conditions

Indexed keywords

BOUNDARY CONDITIONS; COMPUTATIONAL GEOMETRY; COMPUTER SIMULATION; FLUID DYNAMICS; MONTE CARLO METHODS; THERMODYNAMICS;

HYPERSPHERE AND ELECTROLYTES; NON-EUCLIDEAN; SPHERICAL BOUNDARY CONDITIONS;

ELECTROLYTIC ANALYSIS;

EID: 11144352703     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/0892702031000152253     Document Type: Article

References (61)

1. Hanassab, S. and VanderNoot, T.J. (2002) "Monte Carlo simulations of restricted primitive model (RPM) electrolytes in non-Euclidean geometries", J. Electroanal. Chem. 528, 135.
2. Hanassab, S. and VanderNoot, T.J. (2003) "Monte Carlo simulations of primitive model (PM) electrolytes in non-Euclidean geometries", J. Electroanal. Chem., Submitted.
3. VanderNoot, T.J. (2000) "Factors affecting the calculations of mean ionic activities in Monte Carlo simulations of primitive model electrolytes", PCCP. 2, 253.
4. VanderNoot, T.J. and Panayi, A. (1998) "Monte Carlo simulations of restricted primitive electrolytes in a 2D non-Euclidean geometry", J. Chem. Soc. Faraday Trans. 94, 1939.
5. Sloth, P. and Sørensen, T.S. (1998) "Monte Carlo simulations of single-ion chemical potentials: Preliminary results for the restricted primitive model", Chem. Phys. Lett. 143, 140.
6. Sørensen, S. (1990) "How wrong is the Debye-Huckel approximation for dilute primitive model electrolytes with moderate Bjerrum parameter", J. Chem. Soc. Faraday Trans. 86, 1815.
7. Sloth, P. and Sørensen, T.S. (1988) "Monte Carlo simulations of single ion chemical potentials: Results for the unrestricted primitive model", Chem. Phys. Lett. 146, 452.
8. Sloth, P. (1992) "Electrochemical potentials in the grand canonical ensemble: Some formal and numerical results for confined ionic systems", Mol. Phys. 77, 667.
9. Sloth, P. and Serensen, T.S. (1990) "Monte Carlo calculations of chemical potentials in ionic fluids by application of Widom's formula: Correction for finite-system effects", Chem. Phys. Lett. 173, 51.
10. Sloth, P. and Sørensen, T.S. (1990) "Single-ion activity coefficients and structure of ionic fluids. Results for the primitive model of electrolyte solutions", J. Chem. Phys. 94, 2116.
11. Sørensen, T.S. (1993) "Direct calculation of the electric potential distributions around ions from high precision canonical ensemble Monte Carlo simulations of some primitive model electrolyte system", Mol. Simul. 11, 267.
12. Sloth, P., Sørensen, T.S. and Jensen, J.B. (1987) "Monte Carlo calculations of thermodynamic properties of the restricted, primitive model of electrolytes at extreme dilution using 32, 44, 64, 100, 216 and 512 ions and ca. 106 configurations per simulation", J. Chem. Soc. Faraday Trans. 2(83), 881.
13. Sloth, P. (1992) "Electrochemical potentials in the grand canonical ensemble: Some formal and numerical results for confined ionic systems", Mol. Phys. 77, 667.
14. Sørensen, T.S. (1991) "Error in the Debye-Huckel approximation for dilute primitive model electrolytes with Bjerrum parameters of 2 and ca. 6.8 investigated by Monte Carlo methods", J. Chem. Soc. Faraday Trans. 87, 479.
15. Card, D.N. and Valleau, J.P. (1970) "Monte Carlo study of the thermodynamic of electrolyte solutions", J. Chem. Phys. 52, 6232.
16. Hummer, G. and Soumpasis, D.M. (1993) "The correlations and free energies in restricted primitive model descriptions of electrolytes", J. Chem. Phys. 98, 581.
17. Valleau, J.P., Cohen, L.K. and Card, D.N. (1980) "Primitive model electrolytes. II. The symmetrical electrolyte", J. Chem. Phys. 72, 5942.
18. Vlachy, V., Ichiye, T. and Haymet, A.D.J. (1991) "Symmetric associating electrolytes: GCMC simulations and integral equation theory", J. Am. Chem. Soc. 113, 1077.
19. Rasaiah, J.C., Card, D.N. and Valleau, J.P. (1972) "Calculations on the restricted primitive model for 1:1 electrolyte solutions", J. Chem. Phys. 56, 248.
20. Lyubartsev, A.P., Martsinovski, A.A. and Shevkunov, S.V. (1992) "New approach to Monte Carlo calculation of the free energy: Method of expanded ensemble", J. Chem, Phys. 96, 1776.
21. Larsen, B. (1976) "Studies in statistical mechanics of Coulombic systems. I. Equation of state for the restricted primitive model", J. Chem. Phys. 65, 3431.
22. Bresme, F. and Abascal, J.L.F. (1993) "Pair connectedness functions and percolation in highly charged electrolyte solutions", J. Chem. Phys. 99, 9037.
23. Bresme, F., Lomba, E., Weis, J.J. and Abascal, J.L.F. (1995) "Monte Carlo simulation and integral-equation studies of a fluid of charged hard spheres near the critical region", Phys. Rev. E. 51, 289.
24. Vega, C., Bresme, F. and Abascal, J.L.F. (1996) "Fluid-solid equilibrium of a charged hard-sphere model", Phys. Rev. E 54, 2746.
25. Van Megan, W. and Snook, I.K. (1980) "The grand canonical ensemble Monte Carlo method applied to electrolyte solutions", Mol. Phys. 39, 1043.
26. Torrie, G.M. and Valleau, J.P. (1980) "Electrical double layers. I. Monte Carlo study of a uniformly charged surface", J. Chem. Phys. 73, 5807.
27. Valleau, J.P. and Card, D.M. (1972) "Monte Carlo estimation of the free energy by mutistage sampling", J. Chem. Phys. 57, 5457.
28. Rogde, S.A. and Hafskjold, B. (1983) "Equilibrium properties of a 2:2 electrolyte model. Monte Carlo and integral equation results for the restricted primitive model", Mol. Phys. 48, 1241.
29. Caillol, J.M. (1993) "A new potential for the numerical simulations of electrolyte solutions on a hypersphere", J. Chem. Phys. 99, 8953.
30. Caillol, J.M. and Weis, J.J. (1995) "Free energy and cluster structure in the coexistence region of the restricted primitive model", J. Chem. Phys. 102, 7610.
31. Caillol, J.M. (1994) "A Monte Carlo study of the liquid-vapour coexistence of charged hard spheres", J. Chem. Phys. 100, 2161.
32. Weis, J.J., Levesque, D. and Caillol, J.M. (1998) "Restricted primitive model of an ionic solution confined to a plane", J. Chem. Phys. 109, 7486.
33. Sevensson, B.R. and Woodward, C.E. (1988) "Widom's method for uniform and non-uniform electrolyte solutions", Mol. Phys. 64, 247.
34. Karaska, T. (1997) "The structure and volume of ion cluster in the restricted primitive model", Mol. Phys. 90, 165.
35. Pitzer, K.S. and Schreiber, D.R. (1987) "The restricted primitive model for ionic fluids, properties of the vapour and the critical region", Mol. Phys. 60, 1067.
36. Valleau, J.P. and Cohen, L.K. (1980) "Primitive model electrolytes. I. Grand canonical Monte Carlo computations", J. Chem. Phys. 72, 5935.
37. Sevensson, B.R. and Woodward, C.E. (1988) "Widom's method for uniform and non-uniform electrolyte solutions", Mol. Phys. 64, 247.
38. Liano-Restrepo, M. and Chapman, W.G. (1994) "Monte Carlo simulation of the structural properties of concentrated aqueous alkali halide solutions at 25°C using a simple civilized model", J. Chem. Phys. 100, 8321.
39. Rogde, S.A. (1983) "Monte Carlo results for an electrolyte-solution model. Divalent charged hard-spheres of unequal diameter", Chem. Phys. Lett. 103, 133.
40. Sevensson, B., Akesson, T. and Woodward, C.E. (1991) "On the simulation of thermodynamic and structural properties of simple liquids", J. Chem. Phys. 95, 2717.
41. Rasaiah, J.C. (1972) "Computations for higher valence electrolytes in the restricted primitive model", J. Chem. Phys. 56, 3071.
42. Abramo, M.C., Caccamo, C., Malescio, G., Pizzimenti, G. and Rogde, S.A. (1984) "Equilibrium properties of charged hard spheres of different diameters in the electrolyte solution regime: Monte Carlo and integral equation results", J. Chem. Phys. 80, 4396.
43. Corti, H.R., Laria, D. and Trevani, L.N. (1996) "Ionic association in asymmetric electrolytes", J. Chem. Soc. Faraday Trans. 92, 91.
44. Valleau, J.P. and Whittington, S.G. (1977) "A guide to Monte Carlo for statistical mechanics: 1. Highways", Statistical Mechanics. A. A Modern Theoretical Chemistry (B.J. Berne, New York), pp 137-168.
45. Barker, J.A. and Watts, R.O. (1973) "Monte Carlo studies of the dielectric properties of water-like models", Mol. Phys. 26, 789.
46. Friedman, H.L. (1975) "Image approximation to the reaction field", Mol. Phys. 29, 1533.
47. Neumann, M., Steinhauser, O. and Pawley, G.S. (1984) "Consistent calculation of the static and frequency dependent dielectric constant in computer simulations", Mol. Phys. 52, 97.
48. Wang, L. and Herman, J. (1995) "Reaction field molecular dynamics simulation with Friedman's image charge method", J. Phys. Chem. 99, 12001.
49. Nymand, T.M. and Linse, P. (2000) "Ewald Summation and reaction field methods for potentials with atomic charges, dipoles and polarizabilities", J. Chem. Phys. 112, 6152.
50. Nymand, T.M. and Linse, P. (2000) "Molecular dynamics simulations of polarizable water at different boundary conditions", J. Chem. Phys. 112, 6386.
51. Sloth, P. and Sørensen, T.S. (1992) "Hard charged spheres in spherical pores. Grand canonical ensemble Monte Carlo calculations", J. Chem. Phys. 96, 548.
52. Hansen, J.P., Levesque, D. and Weis, J.J. (1979) "Self-diffusion in the two-dimensional, classic electron gas", Phys. Rev. Lett. 43, 979.
53. Kratky, K.W. (1980) "New boundary conditions for computer experiments of thermodynamic systems", J. Comp. Phys. 37, 205.
54. Kratky, K.W. and Schreiner, W. (1982) "Computational techniques for spherical boundary conditions", J. Comp. Phys. 47, 313.
55. Caillol, J.M. and Levesque, D. (1991) "Numerical simulations of homogeneous and inhomogeneous ionic systems: An efficient alternative to the Ewald method", J. Chem. Phys. 94, 597.
56. Caillol, J.M. and Levesque, D. (1992) "Structural, thermodynamic and electrical properties of polar fluids and ionic-solutions on a hypersphere: Results of simulations", J. Chem. Phys. 96, 1477.
57. Caillol, J.M. (1993) "Search of the gas-liquid transition of dipolar hard spheres", J. Chem. Phys. 98, 9835.
58. Caillol, J.M. (1992) "Structural, thermodynamic and electrical properties of polar fluids and ionic solutions on a hypersphere: theoretical aspects", J. Chem. Phys. 96, 1455.
59. Delville, A., Pelleng, R.J-M. and Caillol, J.M. (1997) "A Monte Carlo (NVT) study of the stability of charged interfaces: A simulation on a hypersphere", J. Chem. Phys. 106, 7275.
60. Caillol, J.M. (1999) "Numerical simulations of Coulomb systems: A comparison between hyperspherical and periodic boundary conditions", J. Chem. Phys. 111, 6528.
61. Hibbert, D.B. (1993) Introduction to Elecrochemistry, 1st ed. (Macmillan, UK), p 113.