-
1
-
-
0001061046
-
Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes
-
Martin, M.G., and, Siepmann, J.I. 1998. Transferable potentials for phase equilibria. 1. United-atom description of n -alkanes. J. Phys. Chem. B, 102: 2569-2577. (Pubitemid 128576584)
-
(1998)
Journal of Physical Chemistry B
, vol.102
, Issue.14
, pp. 2569-2577
-
-
Martin, M.G.1
Siepmann, J.I.2
-
2
-
-
0000402931
-
A new intermolecular potential model for the n-alkane homologous series
-
Errington, J.R., and, Panagiotopoulos, A.Z. 1999. A new intermolecular potential model for the n -alkane homologous series. J. Phys. Chem. B, 103: 6314-6322. (Pubitemid 129702753)
-
(1999)
Journal of Physical Chemistry B
, vol.103
, Issue.30
, pp. 6314-6322
-
-
Errington, J.R.1
Panagiotopoulos, A.Z.2
-
3
-
-
0000127350
-
Optimization of the anisotropic united atoms intermolecular potential for n -alkanes
-
Ungerer, P., Beauvais, C., Delhommelle, J., Boutin, A., Rousseau, B., and, Fuchs, A.H. 2000. Optimization of the anisotropic united atoms intermolecular potential for n -alkanes. J. Chem. Phys., 112: 5499-5510.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 5499-5510
-
-
Ungerer, P.1
Beauvais, C.2
Delhommelle, J.3
Boutin, A.4
Rousseau, B.5
Fuchs, A.H.6
-
4
-
-
0034682263
-
Derivation of an optimized potential for phase equilibria (OPPE) for sulfides and thiols
-
Delhommelle, J., Tschirwitz, C., Granucci, G., Millie, P., Pattou, D., and, Fuchs, A.H. 2000. Derivation of an optimized potential for phase equilibria (OPPE) for sulfides and thiols. J. Phys. Chem. B, 104: 4745-4753.
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 4745-4753
-
-
Delhommelle, J.1
Tschirwitz, C.2
Granucci, G.3
Millie, P.4
Pattou, D.5
Fuchs, A.H.6
-
5
-
-
0037134595
-
Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols
-
Chen, B., Potoff, J.J., and, Siepmann, J.I. 2001. Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols. J. Phys. Chem. B, 105: 3093-3104.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 3093-3104
-
-
Chen, B.1
Potoff, J.J.2
Siepmann, J.I.3
-
6
-
-
9144220288
-
Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones, and aldehydes
-
Stubbs, J.M., Potoff, J.J., and, Siepmann, J.I. 2004. Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones, and aldehydes. J. Phys. Chem. B, 108: 17596-17605. (Pubitemid 40178074)
-
(2004)
Journal of Physical Chemistry B
, vol.108
, Issue.45
, pp. 17596-17605
-
-
Stubbs, J.M.1
Potoff, J.J.2
Siepmann, J.I.3
-
7
-
-
84907891355
-
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
-
Panagiotopoulos, A.Z. 1987. Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble. Mol. Phys., 61: 813-826.
-
(1987)
Mol. Phys.
, vol.61
, pp. 813-826
-
-
Panagiotopoulos, A.Z.1
-
8
-
-
0033874673
-
Monte Carlo methods for phase equilibria of fluids
-
Panagiotopoulos, A.Z. 2000. Monte Carlo methods for phase equilibria of fluids. J. Phys. Condens. Matter, 12: R25-R52.
-
(2000)
J. Phys. Condens. Matter
, vol.12
-
-
Panagiotopoulos, A.Z.1
-
9
-
-
41349116285
-
Generalization of the Wang-Landau method for off-lattice simulations
-
Shell, M.S., Debenedetti, P.G., and, Panagiotopoulos, A.Z. 2002. Generalization of the Wang-Landau method for off-lattice simulations. Phys. Rev. E, 66: 056703
-
(2002)
Phys. Rev. e
, vol.66
, pp. 056703
-
-
Shell, M.S.1
Debenedetti, P.G.2
Panagiotopoulos, A.Z.3
-
10
-
-
0344667538
-
An improved Monte Carlo method for direct calculation of the density of states
-
Shell, M.S., Debenedetti, P.G., and, Panagiotopoulos, A.Z. 2003. An improved Monte Carlo method for direct calculation of the density of states. J. Chem. Phys., 119: 9406-9411.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 9406-9411
-
-
Shell, M.S.1
Debenedetti, P.G.2
Panagiotopoulos, A.Z.3
-
11
-
-
0037157290
-
Density-of-states Monte Carlo method for simulation of fluids
-
de Pablo, J.J., Yan, Q., and, Faller, R. 2002. Density-of-states Monte Carlo method for simulation of fluids. J. Chem. Phys., 116: 8649-8659.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 8649-8659
-
-
De Pablo, J.J.1
Yan, Q.2
Faller, R.3
-
12
-
-
39349115157
-
Applications of Wang-Landau sampling to determine phase equilibria in complex fluids
-
Ganzenmller, G., and, Camp, P.J. 2007. Applications of Wang-Landau sampling to determine phase equilibria in complex fluids. J. Chem. Phys., 127: 154504
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 154504
-
-
Ganzenmller, G.1
Camp, P.J.2
-
13
-
-
67650446988
-
Phase equilibria of molecular fluids via hybrid Monte Carlo Wang-Landau simulations: Applications to benzene and n -alkanes
-
Desgranges, C., and, Delhommelle, J. 2009. Phase equilibria of molecular fluids via hybrid Monte Carlo Wang-Landau simulations: Applications to benzene and n -alkanes. J. Chem. Phys., 130: 244109
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 244109
-
-
Desgranges, C.1
Delhommelle, J.2
-
14
-
-
33644553113
-
Calculation of phase coexistence properties and surface tensions of n -alkanes with grand-canonical transition-matrix Monte Carlo simulation and finite-size scaling
-
Singh, J.K., and, Errington, J.R. 2006. Calculation of phase coexistence properties and surface tensions of n -alkanes with grand-canonical transition-matrix Monte Carlo simulation and finite-size scaling. J. Phys. Chem. B, 110: 1369-1376.
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 1369-1376
-
-
Singh, J.K.1
Errington, J.R.2
-
15
-
-
47749139305
-
Comparing the use of Gibbs ensemble and grand-canonical transition-matrix Monte Carlo methods to determine phase equilibria
-
Paluch, A.S., Shen, V.K., and, Errington, J.R. 2008. Comparing the use of Gibbs ensemble and grand-canonical transition-matrix Monte Carlo methods to determine phase equilibria. Ind. Eng. Chem. Res., 47: 4533-4541.
-
(2008)
Ind. Eng. Chem. Res.
, vol.47
, pp. 4533-4541
-
-
Paluch, A.S.1
Shen, V.K.2
Errington, J.R.3
-
16
-
-
84862868494
-
Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. I. Thermodynamic properties in the bulk and at the liquid-vapor phase boundary
-
Desgranges, C., and, Delhommelle, J. 2012. Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. I. Thermodynamic properties in the bulk and at the liquid-vapor phase boundary. J. Chem. Phys., 136: 184107
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 184107
-
-
Desgranges, C.1
Delhommelle, J.2
-
17
-
-
84862868494
-
Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. II. Adsorption of atomic and molecular fluids in a porous material
-
Desgranges, C., and, Delhommelle, J. 2012. Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. II. Adsorption of atomic and molecular fluids in a porous material. J. Chem. Phys., 136: 184108
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 184108
-
-
Desgranges, C.1
Delhommelle, J.2
-
18
-
-
39749147672
-
Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
-
Wang, F.G., and, Landau, D.P. 2001. Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram. Phys. Rev. E, 64: 056101
-
(2001)
Phys. Rev. e
, vol.64
, pp. 056101
-
-
Wang, F.G.1
Landau, D.P.2
-
19
-
-
6644221271
-
Efficient, multiple-range random walk algorithm to calculate the density of states
-
DOI 10.1103/PhysRevLett.86.2050
-
Wang, F.G., and, Landau, D.P. 2001. Efficient multiple range random walk algorithm to calculate density of states. Phys. Rev. Lett., 86: 2050-2053. (Pubitemid 32254758)
-
(2001)
Physical Review Letters
, vol.86
, Issue.10
, pp. 2050-2053
-
-
Wang, F.1
Landau, D.P.2
-
20
-
-
70450225060
-
Vapor-liquid equilibria of copper using hybrid Monte Carlo Wang-Landau simulations
-
Aleksandrov, T., Desgranges, C., and, Delhommelle, J. 2010. Vapor-liquid equilibria of copper using hybrid Monte Carlo Wang-Landau simulations. Fluid Phase Equilib., 287: 79
-
(2010)
Fluid Phase Equilib.
, vol.287
, pp. 79
-
-
Aleksandrov, T.1
Desgranges, C.2
Delhommelle, J.3
-
21
-
-
77955449994
-
Optimization of multiple time step hybrid Monte Carlo Wang-Landau simulations in the isobaric-isothermal ensemble for the determination of phase equilibria
-
Desgranges, C., Kastl, E.A., Aleksandrov, T., and, Delhommelle, J. 2010. Optimization of multiple time step hybrid Monte Carlo Wang-Landau simulations in the isobaric-isothermal ensemble for the determination of phase equilibria. Mol. Simul., 36: 544-549.
-
(2010)
Mol. Simul.
, vol.36
, pp. 544-549
-
-
Desgranges, C.1
Kastl, E.A.2
Aleksandrov, T.3
Delhommelle, J.4
-
22
-
-
84863689231
-
Wang-Landau configurational bias Monte Carlo simulations: Vapour-liquid equilibria of alkenes
-
Ngale, K.N., Desgranges, C., and, Delhommelle, J. 2012. Wang-Landau configurational bias Monte Carlo simulations: Vapour-liquid equilibria of alkenes. Mol. Simul., 38: 653
-
(2012)
Mol. Simul.
, vol.38
, pp. 653
-
-
Ngale, K.N.1
Desgranges, C.2
Delhommelle, J.3
-
23
-
-
77149125604
-
Phase equilibria of polyaromatic hydrocarbons by hybrid Monte Carlo Wang-Landau simulations
-
Desgranges, C., Hicks, J.M., Magness, A., and, Delhommelle, J. 2010. Phase equilibria of polyaromatic hydrocarbons by hybrid Monte Carlo Wang-Landau simulations. Mol. Phys., 108: 151
-
(2010)
Mol. Phys.
, vol.108
, pp. 151
-
-
Desgranges, C.1
Hicks, J.M.2
Magness, A.3
Delhommelle, J.4
-
24
-
-
84859968961
-
Prediction of critical properties for naphthacene, triphenylene and chrysene by Wang-Landau simulations
-
Desgranges, C., Ngale, K.N., and, Delhommelle, J. 2012. Prediction of critical properties for naphthacene, triphenylene and chrysene by Wang-Landau simulations. Fluid Phase Equilib., 322-323: 92
-
(2012)
Fluid Phase Equilib.
, vol.322-323
, pp. 92
-
-
Desgranges, C.1
Ngale, K.N.2
Delhommelle, J.3
-
26
-
-
33846371503
-
Phase behavior of elemental aluminum using Monte Carlo simulations
-
DOI 10.1021/jp064169w
-
Bhatt, D., Schultz, N.E., Jasper, A.W., Siepmann, J.I., and, Truhlar, D.G. 2006. Phase behavior of elemental aluminum using Monte Carlo simulations. J. Phys. Chem. B, 110: 26135-26142. (Pubitemid 46133332)
-
(2006)
Journal of Physical Chemistry B
, vol.110
, Issue.51
, pp. 26135-26142
-
-
Bhatt, D.1
Schultz, N.E.2
Jasper, A.W.3
Siepmann, J.I.4
Truhlar, D.G.5
-
27
-
-
83755182779
-
Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: Application to metals by embedded-atom potentials
-
Gelb, L.D., and, Chakraborty, S.N. 2011. Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: Application to metals by embedded-atom potentials. J. Chem. Phys., 135: 224113
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 224113
-
-
Gelb, L.D.1
Chakraborty, S.N.2
-
28
-
-
4244079381
-
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
-
Daw, M.S., and, Baskes, M.I. 1984. Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals. Phys. Rev. B, 29: 6443-6453.
-
(1984)
Phys. Rev. B
, vol.29
, pp. 6443-6453
-
-
Daw, M.S.1
Baskes, M.I.2
-
29
-
-
4244024430
-
Semiempirical, quantum mechanical calculation of hydrogen embrittlement in metals
-
Daw, M.S., and, Baskes, M.I. 1983. Semiempirical, quantum mechanical calculation of hydrogen embrittlement in metals. Phys. Rev. Lett., 50: 1285-1288.
-
(1983)
Phys. Rev. Lett.
, vol.50
, pp. 1285-1288
-
-
Daw, M.S.1
Baskes, M.I.2
-
30
-
-
84898889606
-
Long-range Finnis Sinclair potentials
-
Sutton, A.P., and, Chen, S. 1990. Long-range Finnis Sinclair potentials. Philos. Mag. Lett., 61: 139-146.
-
(1990)
Philos. Mag. Lett.
, vol.61
, pp. 139-146
-
-
Sutton, A.P.1
Chen, S.2
-
31
-
-
0344440790
-
Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments
-
Luo, S.N., Ahrens, T.J., Cagin, T., Strachan, A., Goddard, W.A., and, Swift, D.C. 2003. Maximum superheating and undercooling: Systematics, molecular dynamics simulations, and dynamic experiments. Phys. Rev. B, 68: 134206
-
(2003)
Phys. Rev. B
, vol.68
, pp. 134206
-
-
Luo, S.N.1
Ahrens, T.J.2
Cagin, T.3
Strachan, A.4
Goddard, W.A.5
Swift, D.C.6
-
33
-
-
0035918343
-
Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation
-
DOI 10.1080/00268970010020041
-
Delhommelle, J., and, Millie, P. 2001. Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation. Mol. Phys., 99: 619-625. (Pubitemid 35227726)
-
(2001)
Molecular Physics
, vol.99
, Issue.8
, pp. 619-625
-
-
Delhommelle, J.1
Millie, P.2
-
34
-
-
0007036729
-
Hybrid Monte Carlo method for condensed-matter systems
-
Mehlig, B., Heerman, D.W., and, Forrest, B.M. 1992. Hybrid Monte Carlo method for condensed-matter systems. Phys. Rev. B, 45: 679
-
(1992)
Phys. Rev. B
, vol.45
, pp. 679
-
-
Mehlig, B.1
Heerman, D.W.2
Forrest, B.M.3
-
35
-
-
78650612270
-
Configurational-bias Monte Carlo - A new sampling scheme for flexible chains
-
Siepmann, J., and, Frenkel, D. 1992. Configurational-bias Monte Carlo-a new sampling scheme for flexible chains. Mol. Phys., 75: 59-70.
-
(1992)
Mol. Phys.
, vol.75
, pp. 59-70
-
-
Siepmann, J.1
Frenkel, D.2
-
36
-
-
0000013131
-
Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes
-
Martin, M.G., and, Siepmann, J.I. 1999. Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes. J. Phys. Chem. B, 103: 4508-4517. (Pubitemid 129702725)
-
(1999)
Journal of Physical Chemistry B
, vol.103
, Issue.21
, pp. 4508-4517
-
-
Martin, M.G.1
Siepmann, J.I.2
-
37
-
-
0000921686
-
Computer simulations of vapor-liquid phase equilibria of n -alkanes
-
Smit, B., Karaborni, S., and, Siepmann, J.I. 1995. Computer simulations of vapor-liquid phase equilibria of n -alkanes. J. Chem. Phys., 102: 2126-2140.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 2126-2140
-
-
Smit, B.1
Karaborni, S.2
Siepmann, J.I.3
-
38
-
-
0001204431
-
Vapour-liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkane mixtures
-
Delhommelle, J., Boutin, A., Tavitian, B.A., Mackie, A.D., and, Fuchs, A.H. 1999. Vapour-liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkane mixtures. Mol. Phys., 96: 1517-1524. (Pubitemid 129707721)
-
(1999)
Molecular Physics
, vol.96
, Issue.10
, pp. 1517-1524
-
-
Delhommelle, J.1
Boutin, A.2
Tavitian, B.3
Mackie, A.D.4
Fuchs, A.H.5
-
39
-
-
0034694453
-
On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S-pentane mixture
-
Delhommelle, J., Millie, P., and, Fuchs, A.H. 2000. On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S-pentane mixture. Mol. Phys., 98: 1895
-
(2000)
Mol. Phys.
, vol.98
, pp. 1895
-
-
Delhommelle, J.1
Millie, P.2
Fuchs, A.H.3
-
40
-
-
0031373550
-
Configurational bias Gibbs ensemble Monte Carlo simulation of vapor-liquid equilibria of linear and short-branched alkanes
-
Cui, S.T., Cummings, P.T., and, Cochran, H.D. 1997. Configurational bias Gibbs ensemble Monte Carlo simulation of vapor-liquid equilibria of linear and short-branched alkanes. Fluid Phase Equilib., 141: 45
-
(1997)
Fluid Phase Equilib.
, vol.141
, pp. 45
-
-
Cui, S.T.1
Cummings, P.T.2
Cochran, H.D.3
-
41
-
-
0031164573
-
Exploration of the vapour-liquid phase equilibria and critical points of triacontane isomers
-
PII S0378381297000290
-
Zhuravlev, N.D., and, Siepmann, J.I. 1997. Exploration of the vapour-liquid phase equilibria and critical points of triacontane isomers. Fluid Phase Equilib., 134: 55-61. (Pubitemid 127421539)
-
(1997)
Fluid Phase Equilibria
, vol.134
, Issue.1-2
, pp. 55-61
-
-
Zhuravlev, N.D.1
Siepmann, J.I.2
-
42
-
-
0033602010
-
Monte Carlo simulations of squalane in the Gibbs ensemble
-
DOI 10.1016/S0378-3812(98)00465-8, PII S0378381298004658
-
Neubauer, B., Delhommelle, J., Boutin, A., Tavitian, B., and, Fuchs, A.H. 1999. Monte Carlo simulations of squalane in the Gibbs ensemble. Fluid Phase Equilib., 155: 167-176. (Pubitemid 29331853)
-
(1999)
Fluid Phase Equilibria
, vol.155
, Issue.2
, pp. 167-176
-
-
Neubauer, B.1
Delhommelle, J.2
Boutin, A.3
Tavitian, B.4
Fuchs, A.H.5
-
43
-
-
0037110799
-
Vapor-liquid phase equilibria of triacontane isomers: Deviations from the principle of corresponding states
-
Zhuravlev, N.D., Martin, M.G., and, Siepmann, J.I. 2002. Vapor-liquid phase equilibria of triacontane isomers: Deviations from the principle of corresponding states. Fluid Phase Equilib., 202: 307
-
(2002)
Fluid Phase Equilib.
, vol.202
, pp. 307
-
-
Zhuravlev, N.D.1
Martin, M.G.2
Siepmann, J.I.3
-
44
-
-
0000243983
-
A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models
-
Macedonia, M.D., and, Maginn, E.J. 1999. A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models. Mol. Phys., 96: 1375-1390. (Pubitemid 129707872)
-
(1999)
Molecular Physics
, vol.96
, Issue.9
, pp. 1375-1390
-
-
Macedonia, M.D.1
Maginn, E.J.2
-
46
-
-
0003547234
-
-
2nd ed. Boca Raton, FL: CRC Press Inc.
-
Weast, R.C., and, Grasselli, J.G. 1989. CRC Handbook of Data on Organic Compounds, 2nd ed., Boca Raton, FL: CRC Press Inc.
-
(1989)
CRC Handbook of Data on Organic Compounds
-
-
Weast, R.C.1
Grasselli, J.G.2
-
47
-
-
0000974956
-
Vapor pressures and boiling of normal alkanes, C 21 to C 100
-
Kudchaker, A.P., and, Zwolinski, B.J. 1966. Vapor pressures and boiling of normal alkanes, C 21 to C 100. J. Chem. Eng. Data, 11: 253
-
(1966)
J. Chem. Eng. Data
, vol.11
, pp. 253
-
-
Kudchaker, A.P.1
Zwolinski, B.J.2
-
48
-
-
0003482180
-
-
New York: Begell House.
-
Vargaftik, N.B., Vinoradov, Y.K., and, Yargin, V.S. 1996. Handbook of Physical Properties of Liquids and Gases, New York: Begell House.
-
(1996)
Handbook of Physical Properties of Liquids and Gases
-
-
Vargaftik, N.B.1
Vinoradov, Y.K.2
Yargin, V.S.3
|