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ThEt
Thermodynamik und Energietechnik

Publikationen

[132] C. Niethammer, S. Becker, M. Buchholz, M. Bernreuther, W. Eckhardt, A. Heinecke, S. Werth, H.-J. Bungartz, C. W. Glass, H. Hasse, J. Vrabec and M. Horsch:
ls1 mardyn: The massively parallel molecular dynamics code for large systems,
Journal of Chemical Theory and Computation 10: 4455-4464 (2014).
[131] M. Lasich, A. H. Mohammadi, K. Bolton and J. Vrabec:
Influence of unlike dispersion interactions in modeling methane clathrate hydrates,
Fluid Phase Equilibria 381: 108-115 (2014).
[130] M. Thol, G. Rutkai, A. Köster, M. Kortmann, R. Span and J. Vrabec:
Fundamental equation of state for ethylene oxide based on a hybrid dataset,
Chemical Engineering Science, in press (2014).
[129] Z. Ható, G. Rutkai, J. Vrabec and T. Kristóf:
Molecular simulation study of kaolinite intercalation with realistic layer size,
The Journal of Chemical Physics 141: 091102 (2014).
[128] F. H. Dubberke, D. B. Rasche, E. Baumhögger and J. Vrabec:
Apparatus for the measurement of the speed of sound of ammonia up to high temperature and pressures,
Review of Scientific Instruments 85: 084901 (2014).
[127] M. Lasich, A. H. Mohammadi, K. Bolton, J. Vrabec and D. Ramjugernath:
Phase Equilibira of Mehtane Clathrate Hydrates from Grand Canonical Monte Carlo Simulations,
Fluid Phase Equilibria 369: 47-54 (2014).
[126] C. W. Glass, S. Reiser, G. Rutkai, S. Deublein, A. Köster, G. Guevara-Carrion, A. Wafai, M. Horsch, M. Bernreuther, T. Windmann, H. Hasse and J. Vrabec:
ms2: A molecular simulation tool for thermodynamic properties, new version release,
Computer Physics Communications 185: 3302-3306 (2014).
[125] A. Lotfi, J. Vrabec and J. Fischer:
Evaporation from a free liquid surface,
International Journal of Heat and Mass Transfer 73: 303-317 (2014).
[124] C.-M. Hsieh, S.-T. Lin and J. Vrabec:
Considering the dispersive interactions in the COSMO-SAC model for more accurate predictions of fluid phase behavior,
Fluid Phase Equilibria 367: 109-116 (2014) and 384: 14-15 (2014).
[123] M. Lasich, A. H. Mohammadi, K. Bolton, J. Vrabec and D. Ramjugernath:
On the application of binary correction factors in lattice distortion calculations for methane clathrate hydrates,
Philosophical Magazine 94: 974-990 (2014).
[122] S. Werth, G. Rutkai, J. Vrabec, M. Horsch and H. Hasse:
Long range correction for multi-site Lennard-Jones models and planar interfaces,
Molecular Physics 112: 2227-2234 (2014).
[121] S. Reiser, S. Deublein, J. Vrabec and H. Hasse:
Molecular dispersion energy parameters for alkali and halide ions in aqueous solution,
The Journal of Chemical Physics 140: 044504 (2014).
[120] T. Windmann, M. Linnemann and J. Vrabec:
Fluid Phase Behavior of Nitrogen + Acetone and Oxygen + Acetone by Molecular Simulation, Experiment and the Peng-Robinson Equation of State,
Journal of Chemical & Engineering Data 59: 28-38 (2014).
[119] C.-M. Hsieh, T. Windmann and J. Vrabec:
Vapor-liquid equilibria of CO2 + C1-C5 alcohols from the experiment and the COSMO-SAC model,
The Journal of Chemical & Engineering Data 58: 3420-3429 (2013).
[118] G. Rutkai, M.Thol, R. Lustig, R. Span and J. Vrabec:
Communication: Fundamental equation of state correlation with hybrid data sets,
The Journal of Chemical Physics 139: 041102 (2013).
[117] S. Eckelsbach, S. Miroshnichenko, G. Rutkai and J. Vrabec:
Surface tension, large scale thermodynamic data generation and vapor-liquid equilibriaof real compounds,
High Performance Computing in Science and Engineering '13, p. 635-646,
Springer, Berlin (2013).
[116] M. Horsch, C. Niethammer, J. Vrabec and H. Hasse:
Computational Molecular Engineering as an Emerging Technology in Process Engineering
Information Technology 55: 97-101 (2013).
[115] W. Eckhardt, A. Heinecke, R. Bader, M. Brehm, N. Hammer, H. Huber, H.-G. Kleinhenz, J. Vrabec, H. Hasse, M. Horsch, M. Bernreuther, C. W. Glass, C. Niethammer, A. Bode and H.-J. Bungartz:
591 TFLOPS Multi-trillion Particles Simulation on Super MUC
Lecture Notes in Computer Science 7905: 1-12 (2013).
[114] T. Merker, C.-M. Hsieh, S.-T. Lin, H. Hasse and J. Vrabec:
Fluid-Phase Coexistence for the Oxidation of CO2 Expanded Cyclohexane: Experiment, Molecular Simulation, and COSMO-SAC,
AIChE Journal 59: 2236-2250 (2013).
[113] S. Miroshnichenko, T. Grützner, D. Staak and J. Vrabec:
Molecular Simulation of the Vapor-Liquid Phase Behavior of Cyanides and their Binary Mixtures,
Fluid Phase Equilibria 354: 286-297 (2013).
[112] S. Eckelsbach, T. Windmann, E. Elts and J. Vrabec:
Simulation of liquid-liquid equilibria with molecular models optimized to vapor-liquid equilibria and model development for Hydrazine and two of its derivatives,
in W. E. Nagel, D. B. Kröner and M. M. Resch (Eds.):
High Performance Computing in Science and Engineering '12, p. 451-460,
Springer, Berlin (2013).
[111] S. Parez, G. Guevara-Carrion, H. Hasse and J. Vrabec:
Mutual diffusion in the ternary mixture water + methanol + ethanol and its binary subsystems,
Physical Chemistry Chemical Physics 15: 3985-4001 (2013).
[110] C. Niethammer, C. W. Glass, M Bernreuther, S. Becker, T. Windmann, M. Horsch, J. Vrabec and W. Eckhardt: Innovative HPC methods and application to highly scalable molecular simulation (IMEMO),
Innovatives Supercomputing in Deutschland 10: 68-71 (2012).
[109] A. Köster, P. Nandi, T. Windmann, D. Ramjugernath, J. Vrabec:
Vapor-liquid equilibria of ethylene (C2H4) + decafluorobutane (C4F10) at 268 to 298 K from experiment, molecular simulation and the Peng-Robinson equation of state,
Fluid Phase Equilibria 336: 104-112 (2012).
 
[108] Y.-L. Huang, T. Merker, M. Heilig, H. Hasse and J. Vrabec:
Molecular Modeling and Simulation of Vapor-Liquid Equilibria of Ethylene Oxide, Ethylene Glycol, and Water as well as their Binary Mixtures,
Industrial & Engineering Chemistry Research 51: 7428-7440 (2012).
 
[107] J. Vrabec, G. Guevara-Carrion, C. Engin, T. Merker, B. Eckl and H. Hasse:
Propiedades Termodinámicas del Amoniaco Mediante Simulación Molecular,
Frío-calor y aire acondicionado 44: 12-16 (2012).
 
[106] M. T. Horsch, S.K. Miroshnichenko, J. Vrabec, C.W. Glass, C. Niethammer, M.F. Bernreuther, E.A. Müller and G. Jackson:
Static and Dynamic Properties of Curved Vapour-Liquid Interfaces by Massively Parallel Molecular Dynamics Simulation,
Competence in High Performance Computing 2010, p. 73-84, Springer, Berlin, (2012).
 
[105] S. Deublein, P. Metzler, J. Vrabec and H. Hasse:
Automated development of force fields for the calculation of thermodynamic properties: Acetonitrile as a case study,
Molecular Simulation 39: 109-118 (2012).
 
[104] S. Deublein, S. Reiser, J. Vrabec and H. Hasse:
A set of molecular models for alkaline-earth cations in aqueous solution,
Journal of Physical Chemistry B 116: 5448-5457 (2012).
 
[103] E. Elts, T. Windmann, D. Staak and J. Vrabec:
Fluid Phase Behavior from Molecular Simulation: Hydrazine, Monomethylhydrazine, Dimethylhydrazine and Binary Mixtures Containing These Compounds,
Fluid Phase Equilibria 322-323: 79-91(2012).
 
[102] T. Merker, J. Vrabec and H. Hasse:
Gas Solubility of Carbon Dioxide and of Oxygen in Cyclohexanol by Experiment and Molecular Simulation,
The Journal of Chemical Thermodynamics 49: 114-118 (2012).
 
[101] J. Walter, J. Sehrt, J. Vrabec and H. Hasse:
Molecular Dynamics and Experimental Study of Conformation Change of Poly(N-isopropylacrylamide)-hydrogels in Mixtures of Water and Methanol,
Journal of Physical Chemistry B 116: 5251-5259 (2012).
 
[100] S. Eckelsbach, M. Bernreuther, C. Engin, G. Guevara-Carrion, Y.-L. Huang, T. Merker, H. Hasse and J. Vrabec:
Molecular Modeling of Hydrogen Bonding Fluids: Phase Behavior of Industrial Fluids,
in W. E. Nagel, D. B. Kröner and M. M. Resch (Eds.):
High Performance Computing in Science and Engineering '11, p. 567-579, Springer, Berlin (2012).
 
[99] J. Walter, S. Deublein, S. Reiser, M. Horsch, J. Vrabec and H. Hasse:
Atomistic simulations of electrolyte solutions and hydrogels with explicit solvent models,
in W. E. Nagel, D. B. Kröner and M. M. Resch (Eds.):
High Performance Computing in Science and Engineering '11, p. 185-199, Springer, Berlin (2012).
 
[98] G. Guevara-Carrion, H. Hasse and J. Vrabec:
Thermodynamic properties for applications in chemical industry via classical force fields,
Topics in Current Chemistry 307: 201-249 (2012).
 
[97] S. Korden, N. Van Nhu, J. Vrabec, J. Gross and K. Leonhard:
On the treatment of electrostatic interactions of non-spherical molecules in equation of state models,
Soft Materials 10: 81-105 (2012).
 
[96] T. Merker, J. Vrabec and H. Hasse:
Engineering Molecular Models: Efficient Parametrization Procedure and Cyclohexanol as Case Study,
Soft Materials 10: 3-24 (2012).
 
[95] T. Merker, J. Vrabec and H. Hasse:
Molecular simulation study on the solubility of Carbon Dioxide in mixtures of Cyclohexane + Cyclohexanone,
Fluid Phase Equilibria 315: 77-83 (2012).
 
[94] G. Guevara-Carrión, J. Vrabec and H. Hasse:
On the Prediction of Transport Properties of Monomethylamine, Dimethylamine, Dimethylether and Hydrogen Chloride by Molecular Simulation,
Fluid Phase Equilibria 316: 46-54 (2012). 
 
[93] S. Deublein, B. Eckl, J. Stoll, S. V. Lishchuk, G. Guevara-Carrion, C. W. Glass, T. Merker, M. Bernreuther, H. Hasse  and J. Vrabec:
ms2: Ein Werkzeug zur Berechnung thermodynamischer Stoffeigenschaften mittels molekularer Simulation,
Chemie Ingenieur Technik 84: 114-120 (2012).
 
[92] S. Deublein, J. Vrabec and H. Hasse:
A set of molecular models for alkali and halide ions in aqueous solution,
The Journal of Chemical Physics
136: 084501(2012).
 
[91] T. Windmann, A. Köster and J. Vrabec:
Vapor-liquid equilibrium measurements of the binary mixtures nitrogen + acetone and oxygen + acetone,
Journal of Chemical & Engineering Data 57: 1672-1677 (2012).
 
[90] M. Horsch, H. Hasse, A. K. Shchekin, A. Agarwal, S. Eckelsbach, J. Vrabec, E. A. Müller and G. Jackson:
The excess equimolar radius of liquid drops,
Physical Review E 85: 031605 (2012).
 
[89] J. Vrabec, B. Eckl, G. Guevara-Carrión, C. Engin, T. Merker and H. Hasse
Thermodynamic properties of ammonia by molecular simulation,
International Conference on Ammonia Refrigeration Technology
, Ohrid, Macedonia, April 14, 2011.
 
[88] G. Guevara-Carrion, J. Vrabec and H. Hasse:
Prediction of transport properties of liquid ammonia and its binary mixture with methanol by molecular simulation,
International Journal of Thermophysics 33: 449-468 (2012).
 
[87] T. Köddermann, K. N. Kirschner, J. Vrabec, M. Hülsmann and D. Reith:
Liquid–Liquid Equilibria of Dipropylene Glycol Dimethyl Ether and Water by Molecular Dynamics,
Fluid Phase Equilibria 310: 25-31 (2011).
 
[86] N. A. Lai, J. Vrabec, G. Raabe, J. Fischer and M. Wendland:
Description of HFO-1234yf with BACKONE equation of state,
Fluid Phase Equilibria 305: 204-211 (2011).
 
[85] S. Deublein, B. Eckl, J. Stoll, S. V. Lishchuk, G. Guevara-Carrion, C. W. Glass, T. Merker, M. Bernreuther, H. Hasse and J. Vrabec:
ms2: A Molecular Simulation Tool for Thermodynamic Properties,
Computer Physics Communications 182: 2350-2367 (2011).
 
[84] J. Vrabec, G. Guevara-Carrion, T. Merker and H. Hasse:
Molecular Modeling of Hydrogen Bonding Fluids: Transport Properties and Vapor-Liquid Coexistence,
in W. E. Nagel, D. B. Kröner and M. M. Resch (Eds.):
High Performance Computing in Science and Engineering '10, p. 543-551, Springer, Berlin (2011).
 
[83] C. Engin, J. Vrabec and H. Hasse:
On the difference between a point multipole and an equivalent linear arrangement of point charges in force field models for vapor-liquid equilibria.
Partial charge based models for 59 real fluids,
Molecular Physics 109: 1975-1982 (2011).
 
[82] C. Engin, T. Merker, J. Vrabec and H. Hasse:
Flexible or rigid molecular models? - A study on vapour-liquid equilibrium properties of ammonia,
Molecular Physics 109: 619-624 (2011).
 
[81] G. Guevara-Carrion, J. Vrabec and H. Hasse:
Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation,
The Journal of Chemical Physics
134: 074508 (2011).
 
[80] M. Buchholz, H.-J. Bungartz and J. Vrabec:
Software design for a highly parallel molecular dynamics simulation framework in chemical engineering,
Journal of Computational Science 2: 124-129 (2011).
 
[79] M. Horsch, Z. Lin, T. Windmann, H. Hasse and J. Vrabec:
The air pressure effect on the homogeneous nucleation of carbon dioxide by molecular simulation,
Atmospheric Research 101: 519-526 (2011).
 
[78] J. Walter, V. Ermatchkov, J. Vrabec and H. Hasse:
Molecular Dynamics and Experimental Study of Conformation Change of Poly (N-isopropylacrylamide)-hydrogels in Water,
Fluid Phase Equilibria 296: 164-172 (2010).
 
[77] Y.-L. Huang, M. Heilig, H. Hasse and J. Vrabec:
Vapor-Liquid Equilibria of Hydrogen Chloride, Phosgene, Benzene, Chlorobenzene, Ortho-Dichlorobenzene and Toluene by Molecular Simulation,
AIChE Journal 52: 1043-1060 (2011).
 
[76] J. Vrabec, E. Baumhögger, A. Elsner, M. Horsch, Z. Liu, S. Miroshnichenko, A. Nazdrajic and T. Windmann:
Molecular dynamics simulation of fluid dynamics on the nanoscale,
in A. Kuzmin (Ed.):
Sixth International Conference on Computational Fluid Dynamics, p. 106-107, VVM Publishing Co., St. Petersburg, 2010.
 
[75] G. C. Lehmann, F. Dubberke, M. Horsch, Y-L. Huang, S. Miroshnichenko, R. Pflock, G. Sonnenrein and J. Vrabec:
Research on the behavior of liquid fluids atop superhydrophobic gas-bubbled surfaces,
in A. Kuzmin (Ed.):
Sixth International Conference on Computational Fluid Dynamics, p. 108-109, VVM Publishing Co., St. Petersburg, 2010.
 
[74] M. Horsch, M. Heitzig, C. Dan, J. Harting, H. Hasse and J. Vrabec:
Contact angle dependence on the fluid-wall dispersive energy,
Langmuir 26: 10913-10917 (2010).

 
[73] T. Merker, C. Engin, J. Vrabec and H. Hasse:
Molecular model for carbon dioxide optimized to vapor-liquid equilibria,
The Journal of Chemical Physics
132: 234512 (2010).
 
[72] J. Walter, S. Deublein, J. Vrabec and H. Hasse:
Development of Models for Large Molecules and Electrolytes in Solution for Process Engineering,
in W. E. Nagel, D. B. Kröner und M. M. Resch (Eds.):
High Performance Computing in Science and Engineering '09, p. 165-176, Springer, Berlin (2010).
 
[71] M. Horsch, M. Heitzig, T. Merker, T. Schnabel, Y.-L. Huang, H. Hasse and J. Vrabec:
Molecular modeling of hydrogen bonding fluids: Vapor-liquid coexistence and interfacial properties,
in W. E. Nagel, D. B. Kröner und M. M. Resch (Eds.):
High Performance Computing in Science and Engineering '09, p. 471-483, Springer, Berlin (2010).
 
[70] M. Hülsmann, T. Köddermann, J. Vrabec and D. Reith:
GROW: A Gradient-based Optimization Workflow for the Automated Development of Molecular Models,
Computer Physics Communications 181: 499-513 (2010).
[69] M. Hülsmann, J. Vrabec, A. Maaß and D. Reith:
Assessment of numerical optimization algorithms for the development of molecular models,
Computer Physics Communications 181: 887–905 (2010) .
 
[68] M. Hülsmann, T. Köddermann, J. Vrabec and D. Reith:
GROW: A Gradient-based Optimization Workflow for the Automated Development of Molecular Models
,
Computer Physics Communications 181: 499-513 (2010).

 
[67] M. Horsch and J. Vrabec:
Steady-state simulation of homogeneous vapor-liquid nucleation "by the intervention of intelligent beings",
in Smolík & O'Dowd (editors)
Nucleation and Atmospheric Aerosols: 585-588 (2009).
 
[66] M. Bernreuther, C. Niethammer, M. Horsch, J. Vrabec, S. Deublein, H. Hasse and M. Buchholz:
Innovative HPC methods and application to highly scalable molecular simulation,
Innovatives Supercomputing in Deutschland 7: 50-53 (2009).
 
[65] M. Horsch, J. Vrabec, M. Bernreuther and H. Hasse:
Poiseuille flow of liquid methane in nanoscopic graphite channels by molecular dynamics simulation,
in Hanjalić et al. (editors)
Proceedings of the International Symposium Turbulence, Heat and Mass Transfer 6: 89-92 (2009).
 
[64] M. Horsch, S. Miroshnichenko and J. Vrabec:
Steady-state molecular dynamics simulation of vapour to liquid nucleation with McDonald's dæmon,
Journal of Physical Studies (L'viv) 13: 4004 (2009).
 
[63] Y.-L. Huang, S. Miroshnichenko, H. Hasse and J. Vrabec:
Henry’s law constant from molecular simulation: a systematic study of 95 systems,
International Journal of Thermophysics 30: 1791-1810 (2009).
 
[62] M. Horsch and J. Vrabec:
Grand canonical steady-state simulation of nucleation,
The Journal of Chemical Physics 131: 184104 (2009).
 
[61]  B. Eckl, T. Schnabel, M. Wendland, J. Vrabec and H. Hasse:
Thermophysical properties of dry and humid air by molecular simulation including dew point calculations with the Mollier ensemble,
Industrial & Engineering Chemistry Research 48: 10110-10119 (2009).
 
[60] B. Eckl, M. Horsch, J. Vrabec and H. Hasse:
Molecular Modeling and Simulation of Thermophysical Properties: Application to Pure Substances and Mixtures,
in W. E. Nagel, D. B. Kröner, and M. M. Resch (Eds.):
High Performance Computing in Science and Engineering '08, p. 119-133, Springer, Berlin (2009).
 
[59] T. Merker, G. Guevara-Carrion, J. Vrabec and H. Hasse:
Molecular Modeling of Hydrogen Bonding Fluids: New Cyclohexanol Model and Transport Properties of Short Monohydric Alcohols,
in W. E. Nagel, D. B. Kröner, and M. M. Resch (Eds.):
High Performance Computing in Science and Engineering '08, p. 529-541, Springer, Berlin (2009).
 
[58] Y.-L. Huang, J. Vrabec and H. Hasse:
Prediction of ternary vapor-liquid equilibria for 33 systems by molecular simulation,
Fluid Phase Equilibria
287: 62-69 (2009).
 
[57] J. Vrabec, M. Horsch and H. Hasse:
Molecular Dynamics Based Analysis of Nucleation and Surface Energy
of Droplets in Supersaturated Vapors of Methane and Ethane,
Journal of Heat Transfer 131: 043202 (2009).
 
[56] J. Vrabec, Y.-L. Huang and H. Hasse:
Molecular models for 267 binary mixtures validated by vapor-liquid equilibria: a systematic approach,
Fluid Phase Equilibria
279: 120-135 (2009).
 
[55] J. Vrabec, G. K. Kedia, U. Buchhauser, R. Meyer-Pittroff and H. Hasse:
Thermodynamic Models for Vapor-Liquid Equilibria of Nitrogen+Oxygen+Carbon Dioxide at Low Temperatures,
Cryogenics
  49: 72-79 (2009).
 
[54] T. Schnabel, B. Eckl, Y.-L. Huang, J. Vrabec and H. Hasse:
Molecular Modeling of Hydrogen Bonding Fluids: Formic Acid and Ethanol + R227ea,
in W. E. Nagel, D. Kroner, and M. Resch (Eds.):
High Performance Computing in Science and Engineering '07
, p. 573-585, Springer, Berlin (2008).
 
[53] G. Guevara-Carrion, C. Nieto-Draghi, J. Vrabec and H. Hasse:
Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and their Mixture,
The Journal of Physical Chemistry B
112: 16664-16674 (2008).
 
[52] U. Buchhauser, J. Vrabec, M. Faulstich and R. Meyer-Pittroff:
CO2 Recovery: Improved Performance with a Newly Developed System,
MBAA Technical Quarterly
45: 84-89 (2008).
 
[51] B. Eckl, J. Vrabec and H. Hasse:
Set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data,
The Journal of Physical Chemistry B
112: 12710-12721 (2008).
 
[50] T. Merker, J. Vrabec and H. Hasse:
Comment on "An optimized potential for carbon dioxide" [J. Chem.
Phys. 122, 214507 (2005)],
The Journal of Chemical Physics
129: 087101 (2008).
 
[49] M. Horsch, J. Vrabec and H. Hasse:
Molecular Dynamics Based Analysis of Nucleation and Surface Energy of Droplets in Supersaturated Vapors of Methane and Ethane,
Proceedings of the ASME Micro/Nanoscale Heat Transfer International Conference 2008,
A and B: 185-186 (2008).
 
[48] M. Horsch, J, Vrabec and H. Hasse:
Modification of the classical nucleation theory based on molecular simulation data for surface tension, critical nucleus size, and nucleation rate,
Physical Review E
78: 011603 (2008).
 
[47] M. Horsch, J, Vrabec, M. Bernreuther, S. Grottel, G. Reina, A. Wix, K. Schaber and H. Hasse:
Homogeneous nucleation in supersaturated vapors of methane, ethane, and carbon dioxide predicted by brute force molecular dynamics,
The Journal of Chemical Physics
128: 164510 (2008).
 
[46] B. Eckl, J. Vrabec and H. Hasse:
An optimized molecular model for ammonia,
Molecular Physics
106: 1039-1046 (2008).
 
[45] B. Eckl, J. Vrabec and H. Hasse:
On the Application of Force Fields for Predicting a Wide Variety of Properties: Ethylene Oxide as an Example,
Fluid Phase Equilibria
274: 16-26 (2008).
 
[44] B. Eckl, J. Vrabec and H. Hasse:
Molekulare Modellierung und Simulation für das Prozessdesign,
Chemie Ingenieur Technik
80: 25-33 (2008).
 
[43] T. Schnabel, J. Vrabec and H. Hasse:
Molecular Simulation Study of Hydrogen Bonding Mixtures and New Molecular Models for Mono- and Dimethylamine,
Fluid Phase Equilibria
263: 144-159 (2008).
 
[42] S. Grottel, G. Reina, J. Vrabec and T. Ertl:
Visual Verification and Analysis of Cluster Detection for Molecular Dynamics,
Proceedings of IEEE Visualization '07
: 1624-1631 (2007).
 
[41] J. Vrabec and J. Gross:
Vapor-liquid equilibria simulation and an equation of state contribution for dipole-quadrupole interactions,
Journal of Physical Chemistry B
112: 51-60 (2007).
 
[40] T. Schnabel, A. Srivastava, J. Vrabec and H. Hasse:
Hydrogen Bonding of Methanol in Supercritical CO2: Comparison between 1H-NMR Spectroscopic Data and Molecular Simulation Results,
Journal of Physical Chemistry B
111: 9871-9878 (2007).
 
[39] B. Eckl, Y.-L. Huang, J. Vrabec and H. Hasse:
Vapor pressure of R227ea + Ethanol at 343.17 K by molecular simulation,
Fluid Phase Equilibria
260: 177-182 (2007).
 
[38] J. Vrabec, A. Kumar and H. Hasse:
Joule-Thomson inversion curves of mixtures by molecular simulation in comparison to advanced equations of state: natural gas as an example,
Fluid Phase Equilibria
258: 34-40 (2007).
 
[37] T. Schnabel, J. Vrabec and H. Hasse:
Unlike Lennard-Jones Parameters for Vapor-Liquid Equilibria,
Journal of Molecular Liquids
135: 170-178 (2007).
 
[36] T. Schnabel, M. Cortada, J. Vrabec, S. Lago and H. Hasse:
Molecular Model for Formic Acid adjusted to Vapor-Liquid Equilibria,
Chemical Physics Letters
435: 268-272 (2007).
 
[35] T. Schnabel, J. Vrabec and H. Hasse:
Molecular Modeling of Hydrogen Bonding Fluids: Monomethyamine, Dimethylamine, and Water Revised,
in W. E. Nagel, W. Jäger, and M. Resch (Eds.):
High Performance Computing in Science and Engineering '06
, p. 515-525, Springer, Berlin (2006).
 
[34] G. A. Fernandez, J. Vrabec and H. Hasse:
Transport Properties of Anisotropic Polar Fluids: 1.
Quadrupolar Interaction,
Fluid Phase Equilibria
249: 120-130 (2006).
 
[33] G. A. Fernandez, J. Vrabec and H. Hasse:
Transport Properties of Anisotropic Polar Fluids: 2.
Dipolar Interaction,
Fluid Phase Equilibria
249: 131-139 (2006).
 
[32] G. A. Fernandez, J. Vrabec and H. Hasse:
Shear Viscosity and Thermal Conductivity of Dipolar Real Fluids from Molecular Simulation,
Cryogenics
46: 711-717 (2006).
 
[31] J. Vrabec, G. K. Kedia, G. Fuchs and H. Hasse:
Comprehensive study on vapour-liquid coexistence of the truncated and shifted Lennard-Jones fluid including planar and spherical interface properties,
Molecular Physics
104: 1509-1527 (2006).
 
[30] T. Schnabel, J. Vrabec and H. Hasse:
Molecular Modeling of Hydrogen Bonding Fluids,
in W. E. Nagel, W. Jäger, and M. Resch (Eds.):
High Performance Computing in Science and Engineering '05
, p. 319-328, Springer, Berlin (2005).
 
[29] M. Bernreuther and J. Vrabec:
Molecular simulation of fluids with short range potentials,
in M. Resch, T., Bönisch, K., Benkert, T. Furui, Y. Seo (Eds.):
High Performance Computing on Vector Systems: Proceedings of the High Performance Computing Center Stuttgart
, p. 187-195, Springer, Berlin (2005).
 
[28] J. Gross and J. Vrabec:
An Equation of State Contribution for Polar Components: Dipolar Molecules,
AIChE Journal
52: 1194-1204 (2006).
 
[27] G. A. Fernandez, J. Vrabec and H. Hasse:
Shear Viscosity and Thermal Conductivity of Quadrupolar Real Fluids from Molecular Simulation,
Molecular Simulation
31: 787-793 (2005).
 
[26] T. Schnabel, J. Vrabec and H. Hasse:
Henry's Law Constants of Methane, Nitrogen, Oxygen and Carbon Dioxide in Ethanol from 273 to 498 K: Prediction from Molecular Simulation,
Fluid Phase Equilibria
233: 134-143 (2005), 236: 272 (2005), and 239: 125-126 (2006)
 
[25] A. Linhart, C.-C. Chen, J. Vrabec and H. Hasse:
Thermal properties of the metastable supersaturated vapor of the Lennard-Jones fluid,
The Journal of Chemical Physics
122: 144506 (2005).
 
[24] G. A. Fernandez, J. Vrabec and H. Hasse:
Self-Diffusion and Binary Maxwell-Stefan Diffusion Coefficients of Quadrupolar Real Fluids from Molecular Simulation,
International Journal of Thermophysics
26: 1389-1407 (2005).
 
[23] J. Vrabec, G. K. Kedia and H. Hasse:
Prediction of Joule-Thomson inversion curves for pure fluids and one mixture by molecular simulation,
Cryogenics
45: 253-258 (2005).
 
[22] J. Vrabec, J. Stoll and H. Hasse:
Molecular models of unlike interactions in fluid mixtures,
Molecular Simulation
31: 215-221 (2005).
 
[21] G. A. Fernandez, J. Vrabec and H. Hasse:
A molecular simulation study of shear and bulk viscosity and thermal conductivity of simple real fluids,
Fluid Phase Equilibria
221: 157-163 (2004).
 
[20] J. Vrabec, J. Stoll and H. Hasse:
Vorhersage thermophysikalischer Eigenschaften realer Fluide mit molekularen Modellen,
Chemie Ingenieur Technik
76: 891-895 (2004).
 
[19] G. A. Fernandez, J. Vrabec and H. Hasse:
Self diffusion and binary Maxwell-Stefan diffusion in simple fluids with the Green-Kubo method,
International Journal of Thermophysics
25: 175-186 (2004).
 
[18] J. Stoll, J. Vrabec and H. Hasse:
A set of molecular models for carbon monoxide and halogenated hydrocarbons,
The Journal of Chemical Physics
119: 11396-11407 (2003).
 
[17] J. Stoll, J. Vrabec and H. Hasse:
Vapor-Liquid Equilibria of Mixtures Containing Nitrogen, Oxygen, Carbon Dioxide, and Ethane,
AIChE Journal
49: 2187-2198 (2003).
 
[16] J. Stoll, J. Vrabec and H. Hasse:
Comprehensive study of the vapour-liquid equilibria of the two-centre Lennard-Jones plus point dipole fluid,
Fluid Phase Equilibria
209: 29-53 (2003).
 
[15] J. Vrabec and H. Hasse:
Grand Equilibrium: vapour-liquid equilibria by a new molecular simulation method,
Molecular Physics
100: 3375-3383 (2002).
 
[14] J. Vrabec, M. Kettler and H. Hasse:
Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion,
Chemical Physics Letters
356: 431-436 (2002).
 
[13] J. Vrabec, J. Stoll and H. Hasse:
A set of molecular models for symmetric quadrupolar fluids,
Journal of Physical Chemistry B
105: 12126-12133 (2001).
 
[12] J. Stoll, J. Vrabec, H. Hasse and J. Fischer:
Comprehensive study of the vapour-liquid equilibria of the two-centre Lennard-Jones plus point quadrupole fluid,
Fluid Phase Equilibria
179: 339-362 (2001).
 
[11] C. Kriebel, M. Mecke, J. Winkelmann, J. Vrabec and J. Fischer:
An equation of state for dipolar two-center Lennard-Jones molecules and its application to refrigerants,
Fluid Phase Equilibria
142: 15-32 (1998).
 
[10] J. Vrabec and J. Fischer:
Berechnung von Dampf-Flüssigkeits-Phasengleichgewichten mittels molekularer Simulation,
Chemie-Ingenieur-Technik
69: 1126-1129 (1997).
 
[9] J. Vrabec:
Vorhersage thermodynamischer Stoffdaten durch molekulare Simulation,
Fortschritt-Berichte VDI, Reihe 3
, 455, VDI-Verlag, Düsseldorf 1996.
 
[8] J. Vrabec and J. Fischer:
Vapor-liquid equilibria of the ternary mixture CH4+C2H6+CO2 from molecular simulation,
AIChE Journal
43: 212-217 (1997).
 
[7] J. Vrabec and J. Fischer:
Vapor-liquid equilibria of binary mixtures containing methane, ethane, and carbon dioxide from molecular simulation,
International Journal of Thermophysics
17: 889-908 (1996).
 
[6] M. Mecke, A. Müller, J. Winkelmann, J. Vrabec, J. Fischer, R. Span and W. Wagner:
An Accurate Van der Waals-Type Equation of State for the Lennard-Jones Fluid,
International Journal of Thermophysics
17: 391-404 (1996) and 19: 1493 (1998).
 
[5] J. Vrabec, A. Lotfi and J. Fischer:
Vapour liquid equilibria of Lennard-Jones model mixtures from the NpT plus test particle method,
Fluid Phase Equilibria
112: 173-197 (1995).
 
[4] J. Vrabec and J. Fischer:
Vapour liquid equilibria of mixtures from the NpT plus test particle method,
Molecular Physics
85: 781-792 (1995).
 
[3] J. Vrabec, A. Lotfi and J. Fischer:
Recent vapour pressure equations for the Lennard-Jones fluid based on molecular simulations,
Fluid Phase Equilibria
89: 383-385 (1993).
 
[2] A. Lotfi, J. Vrabec and J. Fischer:
Vapour liquid equilibria of the Lennard-Jones fluid from the NpT plus test particle method,
Molecular Physics
76: 1319-1333 (1992).
 
[1] A. Lotfi, J. Vrabec and J. Fischer:
Orthobaric densities from simulations of the liquid vapour interface,
Molecular Simulation
5: 233-243 (1990).
 

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