-
1
-
-
67649921178
-
From discovery to data: what must happen for molecular simulation to become a mainstream chemical engineering tool
-
Maginn EJ. From discovery to data: what must happen for molecular simulation to become a mainstream chemical engineering tool. AIChE J. 2009; 55: 1304-1310.
-
(2009)
AIChE J.
, vol.55
, pp. 1304-1310
-
-
Maginn, E.J.1
-
2
-
-
12144290488
-
The first industrial fluid properties simulation challenge
-
Case F, Chaka A, Friend DG, Frurip D, Golab J, Johnson R, Moore J, Mountain RD, Olson J, Schiller M, Storer J. The first industrial fluid properties simulation challenge. Fluid Phase Equilib. 2004; 217: 1-10.
-
(2004)
Fluid Phase Equilib.
, vol.217
, pp. 1-10
-
-
Case, F.1
Chaka, A.2
Friend, D.G.3
Frurip, D.4
Golab, J.5
Johnson, R.6
Moore, J.7
Mountain, R.8
Olson, J.9
Schiller, M.10
Storer, J.11
-
3
-
-
24944547853
-
The second industrial fluid properties simulation challenge
-
Case F, Chaka A, Friend DG, Frurip D, Golab J, Gordon P, Johnson R, Kolar P, Moore J, Mountain RD, Olson J, Ross R, Schiller M. The second industrial fluid properties simulation challenge. Fluid Phase Equilib. 2005; 236: 1-14.
-
(2005)
Fluid Phase Equilib.
, vol.236
, pp. 1-14
-
-
Case, F.1
Chaka, A.2
Friend, D.G.3
Frurip, D.4
Golab, J.5
Gordon, P.6
Johnson, R.7
Kolar, P.8
Moore, J.9
Mountain, R.D.10
Olson, J.11
Ross, R.12
Schiller, M.13
-
4
-
-
35148880338
-
The third industrial fluid properties simulation challenge
-
Case FH, Brennan J, Chaka A, Dobbs KD, Friend DG, Frurip D, Gordon PA, Moore J, Mountain RD, Olson J, Ross RB, Schiller M, Shen VK. The third industrial fluid properties simulation challenge. Fluid Phase Equilib. 2007; 260: 153-163.
-
(2007)
Fluid Phase Equilib.
, vol.260
, pp. 153-163
-
-
Case, F.H.1
Brennan, J.2
Chaka, A.3
Dobbs, K.D.4
Friend, D.G.5
Frurip, D.6
Gordon, P.A.7
Moore, J.8
Mountain, R.9
Olson, J.10
Ross, R.B.11
Schiller, M.12
Shen, V.K.13
-
5
-
-
55549090321
-
The fourth industrial properties simulation challenge
-
Case FH, Brennan J, Chaka A, Dobbs KD, Friend DG, Gordon PA, Moore JD, Mountain RD, Olson JD, Ross RB, Schiller M, Shen VK, Stahlberg EA. The fourth industrial properties simulation challenge. Fluid Phase Equilib. 2008; 274: 2-9.
-
(2008)
Fluid Phase Equilib.
, vol.274
, pp. 2-9
-
-
Case, F.H.1
Brennan, J.2
Chaka, A.3
Dobbs, K.D.4
Friend, D.G.5
Gordon, P.A.6
Moore, J.D.7
Mountain, R.D.8
Olson, J.D.9
Ross, R.B.10
Schiller, M.11
Shen, V.K.12
Stahlberg, E.A.13
-
6
-
-
70049115122
-
The fifth industrial fluid properties simulation challenge
-
Case FH, Chaka A, Moore JD, Mountain RD, Olson JD, Ross RB, Schiller M, Shen VK, Stahlberg EA. The fifth industrial fluid properties simulation challenge. Fluid Phase Equilib. 2009; 285: 1-3.
-
(2009)
Fluid Phase Equilib.
, vol.285
, pp. 1-3
-
-
Case, F.H.1
Chaka, A.2
Moore, J.D.3
Mountain, R.D.4
Olson, J.D.5
Ross, R.B.6
Schiller, M.7
Shen, V.8
Stahlberg, E.A.9
-
7
-
-
18144407987
-
Molecular models of unlike interactions in fluid mixtures
-
Vrabec J, Stoll J, Hasse H. Molecular models of unlike interactions in fluid mixtures. Mol Sim. 2005; 31: 215-221.
-
(2005)
Mol Sim.
, vol.31
, pp. 215-221
-
-
Vrabec, J.1
Stoll, J.2
Hasse, H.3
-
8
-
-
79952584198
-
-
-
-
-
9
-
-
0001195574
-
On the determination of molecular fields. I. From the variation of the viscosity of a gas with temperature
-
Jones JE. On the determination of molecular fields. I. From the variation of the viscosity of a gas with temperature. Proc Roy Soc. 1924; 106A: 441-462.
-
(1924)
Proc Roy Soc.
, vol.106
, pp. 441-462
-
-
Jones, J.E.1
-
10
-
-
0001195575
-
On the determination of molecular fields. II. From the equation of state of a gas
-
Jones JE. On the determination of molecular fields. II. From the equation of state of a gas. Proc Roy Soc. 1924; 106A: 463-477.
-
(1924)
Proc Roy Soc.
, vol.106
, pp. 463-477
-
-
Jones, J.E.1
-
11
-
-
0003451443
-
Computer Simulations of Liquids
-
Oxford: Oxford University Press
-
Allen MP, Tildesley DJ. Computer Simulations of Liquids. Oxford: Oxford University Press, 1987.
-
(1987)
-
-
Allen, M.P.1
Tildesley, D.J.2
-
12
-
-
0003610181
-
Theory of Molecular Fluids. 1. Fundamentals
-
Oxford: Clarendon Press
-
Gray CG, Gubbins KE. Theory of Molecular Fluids. 1. Fundamentals. Oxford: Clarendon Press, 1984.
-
(1984)
-
-
Gray, C.G.1
Gubbins, K.E.2
-
13
-
-
84944484425
-
Über die anwendung des satzes vom virial in der kinetischen theorie der Gase
-
Lorentz HA. Über die anwendung des satzes vom virial in der kinetischen theorie der Gase. Ann d Phys. 1881; 12: 127-136.
-
(1881)
Ann d Phys.
, vol.12
, pp. 127-136
-
-
Lorentz, H.A.1
-
14
-
-
0000499903
-
Sur le mélange des gaz
-
Berthelot D. Sur le mélange des gaz. Comput Rend Ac Sc. 1898; 126: 1703-1706.
-
(1898)
Comput Rend Ac Sc.
, vol.126
, pp. 1703-1706
-
-
Berthelot, D.1
-
15
-
-
84962362261
-
Computational quantum mechanics: an underutilized tool in thermodynamics
-
Sandler SI, Castier M. Computational quantum mechanics: an underutilized tool in thermodynamics. Pure Appl Chem. 2007; 79: 1345-1359.
-
(2007)
Pure Appl Chem.
, vol.79
, pp. 1345-1359
-
-
Sandler, S.I.1
Castier, M.2
-
16
-
-
84893169025
-
General atomic and molecular electronic structure system
-
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Shujun S, Windus TL, Dupuis M, Montgomery AM. General atomic and molecular electronic structure system. J Comput Chem. 1993; 14: 1347-1363.
-
(1993)
J Comput Chem.
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Shujun, S.10
Windus, T.L.11
Dupuis, M.12
Montgomery, A.M.13
-
17
-
-
0000127350
-
Optimization of the anisotropic united atoms intermolecular potential for n-alkanes
-
Ungerer P, Beauvais C, Delhommelle J, Boutin A, Rousseau B, Fuchs AH. Optimization of the anisotropic united atoms intermolecular potential for n-alkanes. J Chem Phys. 2000; 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
-
18
-
-
0000156458
-
A new ab initio potential for the neon dimer and its application in molecular dynamics simulations of the condensed phase
-
Eggenberger R, Gerber S, Huber H, Welker M. A new ab initio potential for the neon dimer and its application in molecular dynamics simulations of the condensed phase. Mol Phys. 1994; 82: 689-699.
-
(1994)
Mol Phys.
, vol.82
, pp. 689-699
-
-
Eggenberger, R.1
Gerber, S.2
Huber, H.3
Welker, M.4
-
19
-
-
0035313524
-
Molecular simulation of the vapour-liquid phase coexistence of neon and argon using ab initio potentials
-
Vogt PS, Liapine R, Kirchner B, Dyson AJ, Huber H, Marcelli G, Sadus RJ. Molecular simulation of the vapour-liquid phase coexistence of neon and argon using ab initio potentials. Phys Chem Chem Phys. 2001; 3: 1297-1302.
-
(2001)
Phys Chem Chem Phys.
, vol.3
, pp. 1297-1302
-
-
Vogt, P.S.1
Liapine, R.2
Kirchner, B.3
Dyson, A.J.4
Huber, H.5
Marcelli, G.6
Sadus, R.J.7
-
20
-
-
0037115888
-
On the use of ab initio interaction energies for the accurate calculation of thermodynamic properties
-
Garrison SL, Sandler SI. On the use of ab initio interaction energies for the accurate calculation of thermodynamic properties. J Chem Phys. 2002; 117: 10571-10580.
-
(2002)
J Chem Phys.
, vol.117
, pp. 10571-10580
-
-
Garrison, S.L.1
Sandler, S.I.2
-
21
-
-
7044220394
-
Prediction of the thermophysical properties of pure neon, pure argon, and the binary mixtures neon-argon and argon-krypton by Monte Carlo simulation using ab initio potentials
-
Nasrabad AE, Laghaei R, Deiters UK. Prediction of the thermophysical properties of pure neon, pure argon, and the binary mixtures neon-argon and argon-krypton by Monte Carlo simulation using ab initio potentials. J Chem Phys. 2004; 121: 6423-6434.
-
(2004)
J Chem Phys.
, vol.121
, pp. 6423-6434
-
-
Nasrabad, A.E.1
Laghaei, R.2
Deiters, U.K.3
-
22
-
-
36448999885
-
Argon in condensed phase: quantitative calculations of structural, thermodynamic, and transport properties from pure theory
-
Ermakova E, Solca J, Huber H, Welker M. Argon in condensed phase: quantitative calculations of structural, thermodynamic, and transport properties from pure theory. J Chem Phys. 1995; 102: 4942-4951.
-
(1995)
J Chem Phys.
, vol.102
, pp. 4942-4951
-
-
Ermakova, E.1
Solca, J.2
Huber, H.3
Welker, M.4
-
23
-
-
0042267904
-
Prediction of thermodynamic properties of krypton by Monte Carlo simulation using ab initio interaction potentials
-
Nasrabad AE, Deiters UK. Prediction of thermodynamic properties of krypton by Monte Carlo simulation using ab initio interaction potentials. J Chem Phys. 2003; 119: 947-952.
-
(2003)
J Chem Phys.
, vol.119
, pp. 947-952
-
-
Nasrabad, A.E.1
Deiters, U.K.2
-
24
-
-
0037055930
-
Monte Carlo simulations of nitrogen using an ab initio potential
-
Leonhard K, Deiters UK. Monte Carlo simulations of nitrogen using an ab initio potential. Mol Phys. 2002; 100: 2571-2585.
-
(2002)
Mol Phys.
, vol.100
, pp. 2571-2585
-
-
Leonhard, K.1
Deiters, U.K.2
-
26
-
-
0037336744
-
Ab initio pair potential and phase equilibria predictions for Hydrogen chloride
-
Naicker PK, Sum AK, Sandler SI. Ab initio pair potential and phase equilibria predictions for Hydrogen chloride. J Chem Phys. 2003; 118: 4086-4093.
-
(2003)
J Chem Phys.
, vol.118
, pp. 4086-4093
-
-
Naicker, P.K.1
Sum, A.K.2
Sandler, S.I.3
-
27
-
-
0034300498
-
Computer simulation of acetonitrile and methanol with ab initio-based pair potentials
-
Hloucha M, Sum AK, Sandler SI. Computer simulation of acetonitrile and methanol with ab initio-based pair potentials. J Chem Phys. 2000; 113: 5401-5406.
-
(2000)
J Chem Phys.
, vol.113
, pp. 5401-5406
-
-
Hloucha, M.1
Sum, A.K.2
Sandler, S.I.3
-
28
-
-
10844249257
-
An accurate acetylene intermolecular potential for phase behavior predictions from quantum chemistry
-
Garrison SL, Sandler SI. An accurate acetylene intermolecular potential for phase behavior predictions from quantum chemistry. J Phys Chem. 2004; 108: 18972-18979.
-
(2004)
J Phys Chem.
, vol.108
, pp. 18972-18979
-
-
Garrison, S.L.1
Sandler, S.I.2
-
29
-
-
23944503149
-
A potential from quantum chemistry for thermodynamic property predictions for methanethiol
-
Garrison SL, Sandler SI. A potential from quantum chemistry for thermodynamic property predictions for methanethiol. J Chem Phys. 2005; 123: 054506.
-
(2005)
J Chem Phys.
, vol.123
, pp. 054506
-
-
Garrison, S.L.1
Sandler, S.I.2
-
30
-
-
35148820951
-
Molecular Models for the Prediction of Thermalphysical Properties of Pure Fluids and Mixtures. Fortschritt-Berichte VDI, Reihe 3, Vol. 836
-
Düsseldorf: VDI-Verlag
-
Stoll J. Molecular Models for the Prediction of Thermalphysical Properties of Pure Fluids and Mixtures. Fortschritt-Berichte VDI, Reihe 3, Vol. 836. Düsseldorf: VDI-Verlag, 2005.
-
(2005)
-
-
Stoll, J.1
-
31
-
-
54549111920
-
Set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data
-
Eckl B, Vrabec J, Hasse H. Set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data. J Phys Chem B. 2008; 112: 12710-12721.
-
(2008)
J Phys Chem B.
, vol.112
, pp. 12710-12721
-
-
Eckl, B.1
Vrabec, J.2
Hasse, H.3
-
32
-
-
0037440918
-
New optimization method for intermolecular potentials: optimization of a new anisotropic united atoms potential for olefins: prediction of equilibrium properties
-
Bourasseau E, Haboudou M, Boutin A, Fuchs AH, Ungerer P. New optimization method for intermolecular potentials: optimization of a new anisotropic united atoms potential for olefins: prediction of equilibrium properties. J Chem Phys. 2003; 118: 3020-3034.
-
(2003)
J Chem Phys.
, vol.118
, pp. 3020-3034
-
-
Bourasseau, E.1
Haboudou, M.2
Boutin, A.3
Fuchs, A.H.4
Ungerer, P.5
-
33
-
-
0003725072
-
DIPPR® Data Compilation of Pure Compound Properties. Design Institute for Physical Properties
-
New York: AIChE
-
Rowley RL, Wilding WV, Oscarson JL, Yang Y, Zundel NA, Daubert TE, Danner RP. DIPPR® Data Compilation of Pure Compound Properties. Design Institute for Physical Properties. New York: AIChE, 2006.
-
(2006)
-
-
Rowley, R.L.1
Wilding, W.V.2
Oscarson, J.L.3
Yang, Y.4
Zundel, N.A.5
Daubert, T.E.6
Danner, R.F.7
-
34
-
-
0029487746
-
Vapour liquid equilibria of the Lennard-Jones fluid from the NpT plus test particle method
-
Lotfi A, Vrabec J, Fischer J. Vapour liquid equilibria of the Lennard-Jones fluid from the NpT plus test particle method. Mol Phys. 1992; 76: 1319-1333.
-
(1992)
Mol Phys.
, vol.76
, pp. 1319-1333
-
-
Lotfi, A.1
Vrabec, J.2
Fischer, J.3
-
35
-
-
0037058465
-
Grand equilibrium: vapour-liquid equilibria by a new molecular simulation method
-
Vrabec J, Hasse H. Grand equilibrium: vapour-liquid equilibria by a new molecular simulation method. Mol Phys. 2002; 100: 3375-3383.
-
(2002)
Mol Phys.
, vol.100
, pp. 3375-3383
-
-
Vrabec, J.1
Hasse, H.2
-
36
-
-
0002353240
-
The critical constants of inorganic substances
-
Mathews JF. The critical constants of inorganic substances. Chem Rev. 1972; 72: 71-100.
-
(1972)
Chem Rev.
, vol.72
, pp. 71-100
-
-
Mathews, J.F.1
-
37
-
-
79952599784
-
-
Vapor-liquid critical properties. National Physical Laboratory Report Chem 107, Middlesex, United Kingdom
-
Ambrose D. Vapor-liquid critical properties. National Physical Laboratory Report Chem 107, Middlesex, United Kingdom, 1980.
-
(1980)
-
-
Ambrose, D.1
-
38
-
-
0038730149
-
Vapor-liquid critical properties of elements and compounds. III. Aromatic hydrocarbons
-
Ambrose D, Tsonopoulos C. Vapor-liquid critical properties of elements and compounds. III. Aromatic hydrocarbons. J Chem Eng Data. 1995; 40: 547-558.
-
(1995)
J Chem Eng Data.
, vol.40
, pp. 547-558
-
-
Ambrose, D.1
Tsonopoulos, C.2
-
40
-
-
0003473661
-
Organic Solvents: Physical Properties and Methods of Purification
-
3rd ed. New York: wileyonlinelibrary
-
Bunger WB, Riddick JA. Organic Solvents: Physical Properties and Methods of Purification, 3rd ed. New York: wileyonlinelibrary, 1970.
-
(1970)
-
-
Bunger, W.B.1
Riddick, J.A.2
-
41
-
-
0017696117
-
An improved corresponding states method for polar fluids: correlation of second virial coefficients
-
Danner RP, Tarakad RR. An improved corresponding states method for polar fluids: correlation of second virial coefficients. AIChE J. 1977; 23: 685-695.
-
(1977)
AIChE J.
, vol.23
, pp. 685-695
-
-
Danner, R.P.1
Tarakad, R.R.2
-
42
-
-
49049147000
-
The equation of state and thermodynamic properties of liquid hydrogen chloride
-
Nunes Da Ponte M, Staveley LAK. The equation of state and thermodynamic properties of liquid hydrogen chloride. J Chem Thermodyn. 1981; 13: 179-186.
-
(1981)
J Chem Thermodyn.
, vol.13
, pp. 179-186
-
-
Nunes Da Ponte, M.1
Staveley, L.A.K.2
-
43
-
-
84984102016
-
Second virial coefficients of water pollutants
-
Tsonopoulos C. Second virial coefficients of water pollutants. AIChE J. 1978; 24: 1112-1115.
-
(1978)
AIChE J.
, vol.24
, pp. 1112-1115
-
-
Tsonopoulos, C.1
-
44
-
-
0000011989
-
Parameter der thermischen Zustandsgleichung von Bender für 14 mehratomige reine Stoffe
-
Polt A, Platzer B, Maurer G. Parameter der thermischen Zustandsgleichung von Bender für 14 mehratomige reine Stoffe. Chem Tech (Leipzig). 1992; 44: 216-224.
-
(1992)
Chem Tech (Leipzig).
, vol.44
, pp. 216-224
-
-
Polt, A.1
Platzer, B.2
Maurer, G.3
-
45
-
-
0000707117
-
Magnetic properties and molecular quadrupole moment of HF and HCl by molecular-beam electric-resonance spectroscopy
-
De Leiuw FH, Dymanus A. Magnetic properties and molecular quadrupole moment of HF and HCl by molecular-beam electric-resonance spectroscopy. J Mol Spectrosc. 1973; 48: 427-445.
-
(1973)
J Mol Spectrosc.
, vol.48
, pp. 427-445
-
-
De Leiuw, F.H.1
Dymanus, A.2
-
46
-
-
33746279760
-
Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains
-
Buth C, Paulus B. Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains. Phys Rev B. 2006; 74: 0450122.
-
(2006)
Phys Rev B.
, vol.74
, pp. 0450122
-
-
Buth, C.1
Paulus, B.2
-
47
-
-
0003111349
-
Quantum chemical exploration of the HC1 dimer interaction
-
Meredith AW, Liu M, Nordholm S. Quantum chemical exploration of the HC1 dimer interaction. Chem Phys. 1997; 220: 63-68.
-
(1997)
Chem Phys.
, vol.220
, pp. 63-68
-
-
Meredith, A.W.1
Liu, M.2
Nordholm, S.3
-
48
-
-
0003417763
-
Physical Properties of Inorganic Compounds
-
New York: Crane Russak
-
Horvath AL. Physical Properties of Inorganic Compounds. New York: Crane Russak, 1975.
-
(1975)
-
-
Horvath, A.L.1
-
49
-
-
0342471987
-
Strong field stark effect
-
Howe JA, Flygare WH. Strong field stark effect. J Chem Phys. 1961; 36: 650-652.
-
(1961)
J Chem Phys.
, vol.36
, pp. 650-652
-
-
Howe, J.A.1
Flygare, W.H.2
-
50
-
-
2942525871
-
Molecular simulation of vapor-liquid equilibria of toxic gases
-
Wu L, Yang QY, Zhong CL. Molecular simulation of vapor-liquid equilibria of toxic gases. Fluid Phase Equilib. 2004; 220: 1-6.
-
(2004)
Fluid Phase Equilib.
, vol.220
, pp. 1-6
-
-
Wu, L.1
Yang, Q.Y.2
Zhong, C.L.3
-
51
-
-
0004074783
-
Thermodynamic Functions of Gases
-
London: Butterworth Scientific Publications
-
Stull DR. Thermodynamic Functions of Gases. London: Butterworth Scientific Publications, 1956.
-
(1956)
-
-
Stull, D.R.1
-
52
-
-
34247487721
-
Anisotropic united atom model including the electrostatic interactions of benzene
-
Bonnaud P, Nieto-Draghi C, Ungerer P. Anisotropic united atom model including the electrostatic interactions of benzene. J Phys Chem B. 2007; 111: 3730-3741.
-
(2007)
J Phys Chem B.
, vol.111
, pp. 3730-3741
-
-
Bonnaud, P.1
Nieto-Draghi, C.2
Ungerer, P.3
-
53
-
-
38349111689
-
Simulation of the (vapor + liquid) equilibria of binary mixtures of benzene, cyclohexane, and hydrogen
-
Carrero-Mantilla J. Simulation of the (vapor + liquid) equilibria of binary mixtures of benzene, cyclohexane, and hydrogen. J Chem Thermodyn. 2008; 40: 271-283.
-
(2008)
J Chem Thermodyn.
, vol.40
, pp. 271-283
-
-
Carrero-Mantilla, J.1
-
54
-
-
0000271131
-
New intermolecular potential models for benzene and cyclohexane
-
Errington JR, Panagiotopoulos AZ. New intermolecular potential models for benzene and cyclohexane. J Chem Phys. 1999; 111: 9731-9738.
-
(1999)
J Chem Phys.
, vol.111
, pp. 9731-9738
-
-
Errington, J.R.1
Panagiotopoulos, A.Z.2
-
55
-
-
4644245565
-
Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. 1. Benzene
-
Contreras-Camacho RO, Ungerer P, Boutin A, Mackie AD. Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. 1. Benzene. J Phys Chem B. 2004; 108: 14109-14114.
-
(2004)
J Phys Chem B.
, vol.108
, pp. 14109-14114
-
-
Contreras-Camacho, R.O.1
Ungerer, P.2
Boutin, A.3
Mackie, A.D.4
-
56
-
-
0034710408
-
Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes
-
Wick CD, Martin MG, Siepmann JI. Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes. J Phys Chem B. 2000; 104: 8008-8016.
-
(2000)
J Phys Chem B.
, vol.104
, pp. 8008-8016
-
-
Wick, C.D.1
Martin, M.G.2
Siepmann, J.I.3
-
57
-
-
0004132203
-
Thermodynamic Data for Pure Compounds. Part A. Hydrocarbons and Ketones
-
Amsterdam: Elsevier
-
Smith BD. Thermodynamic Data for Pure Compounds. Part A. Hydrocarbons and Ketones. Amsterdam: Elsevier, 1986.
-
(1986)
-
-
Smith, B.D.1
-
58
-
-
79952579142
-
-
American Petroleum Institute Research Project 44. Selected values of properties of hydrocarbons and related compounds. Thermodynamic Research Center, Texas A&M University, College Station, Texas
-
American Petroleum Institute Research Project 44. Selected values of properties of hydrocarbons and related compounds. Thermodynamic Research Center, Texas A&M University, College Station, Texas, 1980.
-
(1980)
-
-
-
59
-
-
0000192337
-
Microvawe spectrum, quadrpolar constants, and dipole moment of chlorobenzene
-
Poynter RL. Microvawe spectrum, quadrpolar constants, and dipole moment of chlorobenzene. J Chem Phys. 1963; 39: 1962-1966.
-
(1963)
J Chem Phys.
, vol.39
, pp. 1962-1966
-
-
Poynter, R.L.1
-
60
-
-
0037871378
-
Concise Encyclopedia of Chemical Technology
-
5th ed. New York: Wiley
-
Othmer DF. Concise Encyclopedia of Chemical Technology, 5th ed. New York: Wiley, 2007.
-
(2007)
-
-
Othmer, D.F.1
-
61
-
-
0040857481
-
Total pressure vapor-liquid equilibrium data for binary systems of dichloromethane with benzene, toluene, nitromethane, and chlorobenzene
-
Srivastava R, Smith BD. Total pressure vapor-liquid equilibrium data for binary systems of dichloromethane with benzene, toluene, nitromethane, and chlorobenzene. J Chem Eng Data. 1985; 30: 313-318.
-
(1985)
J Chem Eng Data.
, vol.30
, pp. 313-318
-
-
Srivastava, R.1
Smith, B.D.2
-
62
-
-
33947445857
-
Dipole moments in the vapor state and resonance effects in some substituted benzenes
-
Hurdis EC, Smyth CP. Dipole moments in the vapor state and resonance effects in some substituted benzenes. J Am Chem Soc. 1942; 64: 2212-2216.
-
(1942)
J Am Chem Soc.
, vol.64
, pp. 2212-2216
-
-
Hurdis, E.C.1
Smyth, C.P.2
-
63
-
-
0042503489
-
Condensed gas calorimetry. V. heat capacities, latent heats and entropies of fluorine from 13 to 85 K; heats of transition, fusion, vaporization and vapor pressures of the liquid
-
Hu J, White D, Johnston HL. Condensed gas calorimetry. V. heat capacities, latent heats and entropies of fluorine from 13 to 85 K; heats of transition, fusion, vaporization and vapor pressures of the liquid. J Am Chem Soc. 1953; 75: 5642-5645.
-
(1953)
J Am Chem Soc.
, vol.75
, pp. 5642-5645
-
-
Hu, J.1
White, D.2
Johnston, H.L.3
-
64
-
-
0002363010
-
Microwave spectra of several molecular isotopes of toluene
-
Kreiner WA, Rudolph HD, Tan BT. Microwave spectra of several molecular isotopes of toluene. J Mol Sectreosc. 1973; 48: 86-99.
-
(1973)
J Mol Sectreosc.
, vol.48
, pp. 86-99
-
-
Kreiner, W.A.1
Rudolph, H.D.2
Tan, B.T.3
-
65
-
-
36049030324
-
Anisotropic united atom model including the electrostatic interactions of methylbenzenes. I. Thermodynamic and structural properties
-
Nieto-Draghi C, Bonnaud P, Ungerer P. Anisotropic united atom model including the electrostatic interactions of methylbenzenes. I. Thermodynamic and structural properties. J Phys Chem C. 2007; 111: 15686-15699.
-
(2007)
J Phys Chem C.
, vol.111
, pp. 15686-15699
-
-
Nieto-Draghi, C.1
Bonnaud, P.2
Ungerer, P.3
-
66
-
-
4644255786
-
Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. 2. Alkylbenzenes and styrene
-
Contreras-Camacho RO, Ungerer P, Ahunbay MG, Lachet V, Perez-Pellitero J, Mackie AD. Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. 2. Alkylbenzenes and styrene. J Phys Chem B. 2004; 108: 14115-14123.
-
(2004)
J Phys Chem B.
, vol.108
, pp. 14115-14123
-
-
Contreras-Camacho, R.O.1
Ungerer, P.2
Ahunbay, M.G.3
Lachet, V.4
Perez-Pellitero, J.5
Mackie, A.D.6
-
67
-
-
34247624095
-
Unlike Lennard-Jones parameters for vapor-liquid equilibria
-
Schnabel T, Vrabec J, Hasse H. Unlike Lennard-Jones parameters for vapor-liquid equilibria. J Mol Liq. 2007; 135: 170-178.
-
(2007)
J Mol Liq.
, vol.135
, pp. 170-178
-
-
Schnabel, T.1
Vrabec, J.2
Hasse, H.3
-
68
-
-
2342643183
-
Further validation of a set of quadrupolar potential models for ethylene and propylene from the prediction of some binary mixture vapor-liquid equilibria by Gibbs-ensemble molecular simulation
-
Carrero-Mantilla J, Llano-Restrepo M. Further validation of a set of quadrupolar potential models for ethylene and propylene from the prediction of some binary mixture vapor-liquid equilibria by Gibbs-ensemble molecular simulation. Mol Sim. 2003; 29: 549-554.
-
(2003)
Mol Sim.
, vol.29
, pp. 549-554
-
-
Carrero-Mantilla, J.1
Llano-Restrepo, M.2
-
69
-
-
0041324673
-
Vapor-liquid equilibria of mixtures containing nitrogen, oxygen, carbon dioxide, and ethane
-
Stoll J, Vrabec J, Hasse H. Vapor-liquid equilibria of mixtures containing nitrogen, oxygen, carbon dioxide, and ethane. AIChE J. 2003; 49: 2187-2198.
-
(2003)
AIChE J.
, vol.49
, pp. 2187-2198
-
-
Stoll, J.1
Vrabec, J.2
Hasse, H.3
-
70
-
-
0022251006
-
Total pressure vapor-liquid equilibrium measurements for the Hydrogen chloride/vinyl chloride and Hydrogen chloride/phosgene systems
-
Gillespie PC, Cunningham JR, Wilson GM. Total pressure vapor-liquid equilibrium measurements for the Hydrogen chloride/vinyl chloride and Hydrogen chloride/phosgene systems. AIChE Symp Ser. 1985; 81: 49-56.
-
(1985)
AIChE Symp Ser.
, vol.81
, pp. 49-56
-
-
Gillespie, P.C.1
Cunningham, J.R.2
Wilson, G.M.3
-
71
-
-
79952577218
-
Across the equilibrium of liquid mixtures and solutions: II. Phosgene vapor solubility in some solvents at pressures below atmospheric
-
Kireev VA, Kaplan SI, Vasneva KI. Across the equilibrium of liquid mixtures and solutions: II. Phosgene vapor solubility in some solvents at pressures below atmospheric. Zh Obshch Khim. 1936; 6: 799-805.
-
(1936)
Zh Obshch Khim.
, vol.6
, pp. 799-805
-
-
Kireev, V.A.1
Kaplan, S.I.2
Vasneva, K.I.3
-
73
-
-
0030678305
-
Estimating VLE of binary liquid solutions by ARC and GC
-
Audette DE, Giordano DE, Wedlich RC. Estimating VLE of binary liquid solutions by ARC and GC. J Therm Anal. 1997; 49: 671-677.
-
(1997)
J Therm Anal.
, vol.49
, pp. 671-677
-
-
Audette, D.E.1
Giordano, D.E.2
Wedlich, R.C.3
-
74
-
-
36749107785
-
Molecular dynamics simulations at constant pressure and/or temperature
-
Andersen HC. Molecular dynamics simulations at constant pressure and/or temperature. J Chem Phys. 1980; 72: 2384-2393.
-
(1980)
J Chem Phys.
, vol.72
, pp. 2384-2393
-
-
Andersen, H.C.1
-
75
-
-
0042640726
-
Some Topics in the theory of fluids
-
Widom B. Some Topics in the theory of fluids. J Chem Phys. 1963; 39: 2808-2812.
-
(1963)
J Chem Phys.
, vol.39
, pp. 2808-2812
-
-
Widom, B.1
-
76
-
-
33846584036
-
A new version of the insertion particle method for determining the chemical potential by Monte Carlo simulation
-
Nezbeda I, Kolafa J. A new version of the insertion particle method for determining the chemical potential by Monte Carlo simulation. Mol Sim. 1991; 5: 391-403.
-
(1991)
Mol Sim.
, vol.5
, pp. 391-403
-
-
Nezbeda, I.1
Kolafa, J.2
-
77
-
-
0037177559
-
Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion
-
Vrabec J, Kettler M, Hasse H. Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion. Chem Phys Lett. 2002; 356: 431-436.
-
(2002)
Chem Phys Lett.
, vol.356
, pp. 431-436
-
-
Vrabec, J.1
Kettler, M.2
Hasse, H.3
-
78
-
-
0000041765
-
Angle-average for the powers of the distance between two separated vectors
-
Lustig R. Angle-average for the powers of the distance between two separated vectors. Mol Phys. 1988; 65: 175-179.
-
(1988)
Mol Phys.
, vol.65
, pp. 175-179
-
-
Lustig, R.1
-
79
-
-
36549102647
-
Error estimates on averages of correlated data
-
Flyvbjerg H, Petersen HG. Error estimates on averages of correlated data. J Chem Phys. 1989; 91: 461-466.
-
(1989)
J Chem Phys.
, vol.91
, pp. 461-466
-
-
Flyvbjerg, H.1
Petersen, H.G.2
|