-
1
-
-
11144352703
-
Spherical boundary conditions: A finit and system size independent geometry for simulations of electrolytic liquids
-
Hanassab, S. and VanderNoot, T.J. (2003) "Spherical boundary conditions: a finit and system size independent geometry for simulations of electrolytic liquids", Mol. Simul. 29, 527.
-
(2003)
Mol. Simul.
, vol.29
, pp. 527
-
-
Hanassab, S.1
Vandernoot, T.J.2
-
2
-
-
0037076741
-
Monte Carlo simulations of restricted primitive model (RPM) in non-Euclidean geometries
-
Hanassab, S. and VanderNoot, T.J. (2002) "Monte Carlo simulations of restricted primitive model (RPM) in non-Euclidean geometries", J. Electroanal. Chem. 528, 135.
-
(2002)
J. Electroanal. Chem.
, vol.528
, pp. 135
-
-
Hanassab, S.1
Vandernoot, T.J.2
-
3
-
-
0034650874
-
Factors affecting the calculations of mean ionic activities in Monte Carlo simulations of primitive model electrolytes
-
VanderNoot, T.J. (2000) "Factors affecting the calculations of mean ionic activities in Monte Carlo simulations of primitive model electrolytes", PCCP 2, 253.
-
(2000)
PCCP
, vol.2
, pp. 253
-
-
Vandernoot, T.J.1
-
4
-
-
33748611055
-
Monto Carlo simulations of restricted primitive electrolytes in a 2D non-Euclidean geometry
-
VanderNoot, T.J. and Panayi, A. (1998) "Monto Carlo simulations of restricted primitive electrolytes in a 2D non-Euclidean geometry", J. Chem. Soc., Faraday Trans. 94, 1939.
-
(1998)
J. Chem. Soc., Faraday Trans.
, vol.94
, pp. 1939
-
-
Vandernoot, T.J.1
Panayi, A.2
-
5
-
-
36849108886
-
Monte Carlo study of the thermodynamic of electrolyte solutions
-
Card, D.N. and Valleau, J.P. (1970) "Monte Carlo study of the thermodynamic of electrolyte solutions", J. Chem. Phys. 52, 6232.
-
(1970)
J. Chem. Phys.
, vol.52
, pp. 6232
-
-
Card, D.N.1
Valleau, J.P.2
-
6
-
-
36449009845
-
The correlations and free energies in restricted primitive model descriptions of electrolytes
-
Hummer, G. and Soumpasis, D.M. (1993) "The correlations and free energies in restricted primitive model descriptions of electrolytes", J. Chem. Phys. 98, 581.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 581
-
-
Hummer, G.1
Soumpasis, D.M.2
-
7
-
-
36749112543
-
Primitive model electrolytes. II. the symmetrical electrolyte
-
Valleau, J.P., Cohen, L.K. and Card, D.N. (1980) "Primitive model electrolytes. II. The symmetrical electrolyte", J. Chem. Phys. 72, 5942.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 5942
-
-
Valleau, J.P.1
Cohen, L.K.2
Card, D.N.3
-
8
-
-
0001753244
-
Symmetric associating electrolytes: GCMC simulations and integral equation theory
-
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.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 1077
-
-
Vlachy, V.1
Ichiye, T.2
Haymet, A.D.J.3
-
9
-
-
0000557463
-
Calculations on the resticted primitive model for 1:1 electrolyte solutions
-
Rasaiah, J.C., Card, D.N. and Valleau, J.P. (1972) "Calculations on the resticted primitive model for 1:1 electrolyte solutions", J. Chem. Phys. 56, 248.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 248
-
-
Rasaiah, J.C.1
Card, D.N.2
Valleau, J.P.3
-
10
-
-
84953648015
-
New approach to Monte Carlo calculation of the free energy: Method of expanded ensemble
-
Lyubartsev, A.P., Martinovski, 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.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1776
-
-
Lyubartsev, A.P.1
Martinovski, A.A.2
Shevkunov, S.V.3
-
11
-
-
0000377083
-
Studies in statistical mechanics of Coulombic systems I. Equation of state for the restricted primitive model
-
Larsen, B. (1976) "Studies in statistical mechanics of Coulombic systems I. Equation of state for the restricted primitive model", J. Chem. Phys. 65, 3431.
-
(1976)
J. Chem. Phys.
, vol.65
, pp. 3431
-
-
Larsen, B.1
-
12
-
-
0001626266
-
Monte Carlo simulation and integral-equation studies of a fluid of charged hard spheres near the critical region
-
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.
-
(1995)
Phys. Rev. E.
, vol.51
, pp. 289
-
-
Bresme, F.1
Lomba, E.2
Weis, J.J.3
Abascal, J.L.F.4
-
13
-
-
0001676878
-
Pair connectedness functions and percolation in highly charged electrolyte solutions
-
Bresme, F. and Abascal, J.L.F. (1993) "Pair connectedness functions and percolation in highly charged electrolyte solutions", J. Chem. Phys. 99, 9037.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 9037
-
-
Bresme, F.1
Abascal, J.L.F.2
-
14
-
-
84952230890
-
The grand canonical ensemble Monte Carlo method applied to electrolyte solutions
-
Van Megan, W. and Snook, I.K. (1980) "The grand canonical ensemble Monte Carlo method applied to electrolyte solutions", Mol. Phys. 39, 1043.
-
(1980)
Mol. Phys.
, vol.39
, pp. 1043
-
-
Van Megan, W.1
Snook, I.K.2
-
15
-
-
0012587052
-
Electrical double layers I. Monte Carlo study of a uniformly charged surface
-
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.
-
(1980)
J. Chem. Phys.
, vol.73
, pp. 5807
-
-
Torrie, G.M.1
Valleau, J.P.2
-
16
-
-
11144249286
-
Electrochemical potentials in the grand canonical ensemble: Some formal and numerical results for confined ionic systems
-
Sloth, P. (1992) "Electrochemical potentials in the grand canonical ensemble: some formal and numerical results for confined ionic systems", Mol. Phys. 77, 667.
-
(1992)
Mol. Phys.
, vol.77
, pp. 667
-
-
Sloth, P.1
-
17
-
-
36849102835
-
Monte Carlo estimation of the free energy by multistage sampling
-
Valleau, J.P. and Card, D.N. (1972) "Monte Carlo estimation of the free energy by multistage sampling", J. Chem. Phys. 57, 5457.
-
(1972)
J. Chem. Phys.
, vol.57
, pp. 5457
-
-
Valleau, J.P.1
Card, D.N.2
-
18
-
-
0000658535
-
Equilibrium properties of a 2:2 electrolyte model, Monte Carlo and integral equation results for the restricted primitive model
-
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.
-
(1983)
Mol. Phys.
, vol.48
, pp. 1241
-
-
Rogde, S.A.1
Hafskjold, B.2
-
20
-
-
0008886757
-
Error in the Debye-Hückel approximation for dilute primitive model electrolytes with Bjerrum parameters of 2 and ca. 6.8 investigated by Monte Carlo methods
-
Sørensen, T.S. (1991) "Error in the Debye-Hückel 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.
-
(1991)
J. Chem. Soc., Faraday Trans.
, vol.87
, pp. 479
-
-
Sørensen, T.S.1
-
21
-
-
0000664166
-
A new potential for the numerical simulations of electrolyte solutions on a hypersphere
-
Caillol, J.M. (1993) "A new potential for the numerical simulations of electrolyte solutions on a hypersphere", J. Chem. Phys. 99, 8953.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 8953
-
-
Caillol, J.M.1
-
22
-
-
36449005228
-
Free energy and cluster structure in the coexistence region of the restricted primitive model
-
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.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 7610
-
-
Caillol, J.M.1
Weis, J.J.2
-
23
-
-
36449000262
-
A Monte Carlo study of the liquid-vapour coexistence of charged hard spheres
-
Caillol, J.M. (1994) "A Monte Carlo study of the liquid-vapour coexistence of charged hard spheres", J. Chem. Phys. 100, 2161.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 2161
-
-
Caillol, J.M.1
-
24
-
-
0000462042
-
Restricted primitive model of an ionic solution confined to a plane
-
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.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 7486
-
-
Weis, J.J.1
Levesque, D.2
Caillol, J.M.3
-
25
-
-
45449122687
-
Monte Carlo simulations of single-ion chemical potentials: Preliminary results for the restricted primitive model
-
Sloth, P. and Sørensen, T.S. (1988) "Monte Carlo simulations of single-ion chemical potentials: preliminary results for the restricted primitive model", Chem. Phys. Lett. 143, 140.
-
(1988)
Chem. Phys. Lett.
, vol.143
, pp. 140
-
-
Sloth, P.1
Sørensen, T.S.2
-
26
-
-
0000602167
-
Widom's method for uniform and non-uniform electrolyte solutions
-
Sevensson, B.R. and Woodward, C.E. (1988) "Widom's method for uniform and non-uniform electrolyte solutions", Mol. Phys. 64, 247.
-
(1988)
Mol. Phys.
, vol.64
, pp. 247
-
-
Sevensson, B.R.1
Woodward, C.E.2
-
27
-
-
11144294685
-
Widom's method for uniform and non-uniform electrolyte solutions
-
Karaska, T. (1997) "Widom's method for uniform and non-uniform electrolyte solutions", Mol. Phys. 90, 165.
-
(1997)
Mol. Phys.
, vol.90
, pp. 165
-
-
Karaska, T.1
-
28
-
-
0000976707
-
Fluid-solid equilibrium of a charged hard-sphere model
-
Vega, C., Bresme, F. and Abascal, J.L.F. (1996) "Fluid-solid equilibrium of a charged hard-sphere model", Phys. Rev. E 54, 2746.
-
(1996)
Phys. Rev. E
, vol.54
, pp. 2746
-
-
Vega, C.1
Bresme, F.2
Abascal, J.L.F.3
-
29
-
-
0001448416
-
The restricted primitive model for ionic fluids, properties of the vapour and the critical region
-
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.
-
(1987)
Mol. Phys.
, vol.60
, pp. 1067
-
-
Pitzer, K.S.1
Schreiber, D.R.2
-
30
-
-
0027881469
-
Direct calculation of the electric potential distributions around ions from high precision canonical ensemble Monte Carlo simulations of some primitive model electrolyte systems
-
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 systems", Mol. Simul. 11, 267.
-
(1993)
Mol. Simul.
, vol.11
, pp. 267
-
-
Sørensen, T.S.1
-
31
-
-
0001160651
-
How wrong is the Debye-Hückle approximation for dilute primitive model electrolytes with moderate Bjerrum parameter
-
Sørensen, S. (1990) "How wrong is the Debye-Hückle approximation for dilute primitive model electrolytes with moderate Bjerrum parameter", J. Chem. Soc., Faraday Trans. 86, 1815.
-
(1990)
J. Chem. Soc., Faraday Trans.
, vol.86
, pp. 1815
-
-
Sørensen, S.1
-
32
-
-
36749113132
-
Primitive model electrolytes. I. Grand canonical Monte Carlo computations
-
Valleau, J.P. and Cohen, L.K. (1980) "Primitive model electrolytes. I. Grand canonical Monte Carlo computations", J. Chem. Phys. 72, 5935.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 5935
-
-
Valleau, J.P.1
Cohen, L.K.2
-
33
-
-
0000602167
-
Widom's method for uniform and non-uniform electrolyte solutions
-
Sevensson, B.R. and Woodward, C.E. (1988) "Widom's method for uniform and non-uniform electrolyte solutions", Mol. Phys. 64, 247.
-
(1988)
Mol. Phys.
, vol.64
, pp. 247
-
-
Sevensson, B.R.1
Woodward, C.E.2
-
34
-
-
0000226639
-
Monte Carlo simulation of the structural properties of concentrated aqueous alkali halide solutions at 25°C using a simple civilized model
-
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.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 8321
-
-
Liano-Restrepo, M.1
Chapman, W.G.2
-
35
-
-
4244138823
-
Monte Carlo results for an electrolyte-solution model. Divalent charged hard-spheres of unequal diameter
-
Rogde, S.A. (1983) "Monte Carlo results for an electrolyte-solution model. Divalent charged hard-spheres of unequal diameter", Chem. Phys. Lett. 103, 133.
-
(1983)
Chem. Phys. Lett.
, vol.103
, pp. 133
-
-
Rogde, S.A.1
-
36
-
-
0001532178
-
On the simulation of thermodynamic and structural properties of simple liquids
-
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.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 2717
-
-
Sevensson, B.1
Akesson, T.2
Woodward, C.E.3
-
37
-
-
11144249286
-
Electrochemical potentials in the grand canonical ensemble: Some formal and numerical results for confined ionic systems
-
Sloth, P. (1992) "Electrochemical potentials in the grand canonical ensemble: some formal and numerical results for confined ionic systems", Mol. Phys. 77, 667.
-
(1992)
Mol. Phys.
, vol.77
, pp. 667
-
-
Sloth, P.1
-
38
-
-
0043041360
-
Monte Carlo calculations of chemical potentials in ionic fluids by application of Widom's formula: Correction for finite-system effects
-
Sloth, P. and Sørensen, 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.
-
(1990)
Chem. Phys. Lett.
, vol.173
, pp. 51
-
-
Sloth, P.1
Sørensen, T.S.2
-
39
-
-
11144288606
-
Single-ion activity coefficients and structure of ionic fluids. Results for the primitive model of electrolyte solutions
-
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.
-
(1990)
J. Chem. Phys.
, vol.94
, pp. 2116
-
-
Sloth, P.1
Sørensen, T.S.2
-
40
-
-
0005623227
-
Monte Carlo simulations of single ion chemical potentials: Results for the unrestricted primitive model
-
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.
-
(1988)
Chem. Phys. Lett.
, vol.146
, pp. 452
-
-
Sloth, P.1
Sørensen, T.S.2
-
41
-
-
36849112777
-
Computations for higher valence electrolytes in the restricted primitive model
-
Rasaiah, J.C. (1972) "Computations for higher valence electrolytes in the restricted primitive model", J. Chem. Phys. 56, 3071.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 3071
-
-
Rasaiah, J.C.1
-
42
-
-
0001588269
-
Equilibrium properties of charged hard spheres of different diameters in the electrolyte solution regime: Monte Carlo and integral equation results
-
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.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 4396
-
-
Abramo, M.C.1
Caccamo, C.2
Malescio, G.3
Pizzimenti, G.4
Rogde, S.A.5
-
43
-
-
0001995536
-
Ionic association in asymmetric electrolytes
-
Corti, H.R., Laria, D. and Trevani, L.N. (1996) "Ionic association in asymmetric electrolytes", J. Chem. Soc., Faraday Trans. 92, 91.
-
(1996)
J. Chem. Soc., Faraday Trans.
, vol.92
, pp. 91
-
-
Corti, H.R.1
Laria, D.2
Trevani, L.N.3
-
44
-
-
0042640726
-
Some topics in the theory of fluids
-
Widom, B. (1963) "Some topics in the theory of fluids", J. Chem. Phys. 39, 2808.
-
(1963)
J. Chem. Phys.
, vol.39
, pp. 2808
-
-
Widom, B.1
-
45
-
-
6744231939
-
The chemical potential in dense fluids and fluid mixtures via computer simulations
-
Shing, K.S. and Gubbins, K.E. (1982) "The chemical potential in dense fluids and fluid mixtures via computer simulations", Mol. Phys. 46, 1109.
-
(1982)
Mol. Phys.
, vol.46
, pp. 1109
-
-
Shing, K.S.1
Gubbins, K.E.2
-
46
-
-
0000533404
-
A modified real particle method for the calculations of the chemical potentials of molecular systems
-
Kumar, S.K. (1992) "A modified real particle method for the calculations of the chemical potentials of molecular systems", J. Chem. Phys. 97, 3550.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 3550
-
-
Kumar, S.K.1
-
47
-
-
0000152754
-
A guide to Monte Carlo for statistical mechanics: 1. Highways. in Statistical Mechanics. A
-
B.J. Berne, New York
-
Valleau, J.P. and Whittington, S.G. (1977) "A guide to Monte Carlo for statistical mechanics: 1. Highways. In Statistical Mechanics. A", A Modern Theoretical Chemistry (B.J. Berne, New York), pp 137-168.
-
(1977)
A Modern Theoretical Chemistry
, pp. 137-168
-
-
Valleau, J.P.1
Whittington, S.G.2
-
48
-
-
4243660541
-
Self-diffusion in the two-dimensional, classic electron gas
-
Hansen, J.P., Levesque, D. and Weis, J.J. (1979) "Self-diffusion in the two-dimensional, classic electron gas", Phys. Rev. Lett. 43, 979.
-
(1979)
Phys. Rev. Lett.
, vol.43
, pp. 979
-
-
Hansen, J.P.1
Levesque, D.2
Weis, J.J.3
-
49
-
-
84989174648
-
New boundary conditions for computer experiments of thermodynamic systems
-
Kratky, K.W. (1980) "New boundary conditions for computer experiments of thermodynamic systems", J. Comp. Phys. 37, 205.
-
(1980)
J. Comp. Phys.
, vol.37
, pp. 205
-
-
Kratky, K.W.1
-
50
-
-
49049139817
-
Computational techniques for spherical boundary conditions
-
Kratky, K.W. and Schreiner, W. (1982) "Computational techniques for spherical boundary conditions", J. Comp. Phys. 47, 313.
-
(1982)
J. Comp. Phys.
, vol.47
, pp. 313
-
-
Kratky, K.W.1
Schreiner, W.2
-
51
-
-
36449006800
-
Numerical simulations of homogeneous and inhomogeneous ionic systems: An efficient alternative to the Ewald method
-
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.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 597
-
-
Caillol, J.M.1
Levesque, D.2
-
52
-
-
0000390190
-
Structural, thermodynamic and electrical properties of polar fluids and ionic-solutions on a hypersphere: Results of simulations
-
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.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1477
-
-
Caillol, J.M.1
Levesque, D.2
-
53
-
-
36449007546
-
Search of the gas-liquid transition of dipolar hard spheres
-
Caillol, J.M. (1993) "Search of the gas-liquid transition of dipolar hard spheres", J. Chem. Phys. 98, 9835.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 9835
-
-
Caillol, J.M.1
-
54
-
-
0001712291
-
Structural, thermodynamic and electrical properties of polar fluids and ionic solutions on a hypersphere: Theoretical aspects
-
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.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1455
-
-
Caillol, J.M.1
-
55
-
-
0000848143
-
A Monte Carlo (NVT) study of the stability of charged interfaces: A simulation on a hypersphere
-
Delville, A., Pellang, 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.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 7275
-
-
Delville, A.1
Pellang, R.J.-M.2
Caillol, J.M.3
-
56
-
-
0000391365
-
Numerical simulations of Coulomb systems: A comparison between hyperspherical and periodic boundary conditions
-
Caillol, J.M. (1999) "Numerical simulations of Coulomb systems: a comparison between hyperspherical and periodic boundary conditions", J. Chem. Phys. 111, 6528.
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 6528
-
-
Caillol, J.M.1
-
59
-
-
11144263567
-
-
(Elsevier Publishing Company)
-
Conway, S. (1952) Electrochemical Data Book (Elsevier Publishing Company), pp 86-87.
-
(1952)
Electrochemical Data Book
, pp. 86-87
-
-
Conway, S.1
|