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Publikationen

Technische Universität Berlin

 

G. Guevara-Carrion, R. Fingerhut, J. Vrabec:
Fick Diffusion Coefficient Matrix of a Quaternary Liquid Mixture by Molecular Dynamics,
Journal of Physical Chemistry B 124: 4527-4535 (2020).

 

M. A. Javed, M. Rüther, E. Baumhögger, J. Vrabec:
Density and thermodynamic speed of sound of liquid vinyl chloride,
Journal of Chemical and Engineering Data 65: 2495-2504 (2020).

 

G. Sadowski, J. Vrabec:
Special Issue Honoring Hans Hasse,
Journal of Chemical and Engineering Data 65: 941-942 (2020).

 

M. Th. Horsch, Ch. Niethammer, G. Boccardo, P. Carbone, S. Chiacchiera, M. Chiricotto, J. D. Elliott, V. Lobaskin, Ph. Neumann, P. Schiffels, M. A. Seaton, I. T. Todorov, J.Vrabec, W. L. Cavalcanti:
Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering,
Journal of Chemical and Engineering Data 65: 1313-1329 (2020).

 

M. Linnemann, P. A. Nikolaychuk, Y. M. Muñoz-Muñoz, E. Baumhögger, J. Vrabec:
Henry's Law Constant of Noble Gases in Water, Methanol, Ethanol and Isopropanol by Experiment and Molecular Simulation,
Journal of Chemical and Engineering Data 65: 1180-1188 (2020).

 

A. Malviya, J. Vrabec:
Henry's law constant of nitrogen, oxygen and argon in ternary aqueous alcoholic solvent mixtures,
Journal of Chemical and Engineering Data 65: 1189-1196 (2020).

 

R. S. Chatwell, J. Vrabec:
Bulk viscosity of liquid noble gases,
The Journal of Chemical Physics 152: 094503 (2020).

 

R. Fingerhut, G. Herres, J. Vrabec:
Thermodynamic factor of quaternary mixtures from Kirkwood-Buff integration,
Molecular Physics 118: e1643046 (2020).

 

Ch. Hueppe, J. Geppert, R. Stamminger, H. Wagner, H. Hoelscher, J. Vrabec, A. Paul, Andreas Elsner, W. Becker, U. Gries, A. Freiberger:
Age-related efficiency loss of household refrigeration appliances: development of an approach to measure the degradation of insulation properties,
Applied Thermal Engineering 173: 115113 (2020).

 

I. H. Bell, E. Mickoleit, C.-M. Hsieh, S.-T. Lin, J. Vrabec, C. Breitkopf, A. Jäger:
A Benchmark Open-Source Implementation of COSMO-SAC,
Journal of Chemical Theory and Computation 16: 2635-2646 (2020).

 

D. Saric, M. Kohns, J. Vrabec
Dielectric Constant and Density of Aqueous Alkali Halide Solutions by Molecular Dynamics: A Force Field Assessment,
The Journal of Chemical Physics 152: 164502 (2020).

 

M. Linnemann, K.-P. Priebe, A. Heim, C. Wolff, J. Vrabec:
Experimental investigation of a cascaded organic Rankine cycle plant for the
utilization of waste heat at high and low temperature levels,

Energy Conversion and Management 205: 112381 (2020).

 

T. Hitz, M. Heinen, J. Vrabec, C.-D. Munz:
Comparison of macro-and microscopic solutions of the Riemann problem I. Supercritical shock tube and expansion into vacuum,
Journal of Computational Physics 402: 109077 (2020).

 

M. A. Javed, E. Baumhögger, J. Vrabec:
Thermodynamic speed of sound of xenon,
The Journal of Chemical Thermodynamics 141: 105933 (2020).

 

S. Stephan, M. Thol, J. Vrabec, H. Hasse:
Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment,
Journal of Chemical Information and Modeling 59: 4248−4265 (2019).

 

L. Claes, L. M. Hülskämper, E. Baumhögger, N. Feldmann, R. S. Chatwell, J. Vrabec, B. Henning:
Acoustic absorption measurement for the determination of the volume viscosity of pure fluids,
Technisches Messen 86: S2–S6 (2019).

 

N. Tchipev, S. Seckler, M. Heinen, J. Vrabec, F. Gratl, M. Horsch, M. Bernreuther, C. W. Glass, Ch. Niethammer, N. Hammer, B. Krischok , M. Resch, D. Kranzlmüller, H. Hasse, H.-J. Bungartz, Ph. Neumann:
TweTriS: Twenty Trillion-atom Simulation,
The International Journal of High Performance Computing Applications 33: 838–854 (2019).

 

M. Heinen, J. Vrabec:
Evaporation sampled by stationary molecular dynamics simulation,
Journal of Chemical Physics 151: 044704 (2019).

 

M. Linnemann, K.-P. Priebe, G. Herres, C. Wolff, J. Vrabec:
Design and test of a multi-coil helical evaporator for a high temperature organic Rankine cycle plant driven by biogas waste heat,
Energy Conversion and Management 195: 1402–1414 (2019).

 

G. Guevara-Carrion, S. Ancherbak, A. Mialdun, J. Vrabec, V. Shevtsova:
Diffusion of methane in supercritical carbon dioxide across the Widom line,
Scientific Reports 9: 8466 (2019).

 

M. Thol, M. A. Javed, E. Baumhögger, R. Span, J. Vrabec:
Thermodynamic Properties of Dodecamethylpentasiloxane, Tetradecamethylhexasiloxane, and Decamethylcyclopentasiloxane,
Industrial & Engineering Chemistry Research 58: 9617-9635 (2019).

 

P. Neumann, N. Tchipev, S. Seckler, M. Heinen, J. Vrabec, H.-J. Bungartz:
PetaFLOP Molecular Dynamics for Engineering Applications,
High Performance Computing in Science and Engineering '18, p. 397-407, Springer, Berlin (2019).

 

T. Janzen, R. Fingerhut, M. Heinen, A. Köster, Y. M. Muñoz-Muñoz, J. Vrabec:
Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures,
High Performance Computing in Science and Engineering '18, p. 457-474, Springer, Berlin (2019).

 

S. Stephan, M. T. Horsch, J. Vrabec, H. Hasse
MolMod - an Open Access Database of Force Fields for Molecular Simulations of Fluids
Molecular Simulation 45: 806-814 (2019).

 

S. Shudler, J. Vrabec, F. Wolf
Understanding the Scalability of Molecular Simulation Using Empirical Performance Modeling
Lecture Notes in Computer Science
11027: 125–143 (2019).

 

M.A. Javed, E. Baumhoegger, J. Vrabec:
Thermodynamic Speed of Sound Data for Liquid and Supercritical Alcohols
Journal of Chemical and Engineering Data 64: 1035-1044 (2019).

 

E. Forte, F. Jirasek, M. Bortz, J. Burger, J. Vrabec, H. Hasse:
Digitalization in Thermodynamics
Chemie Ingenieur Technik 91: 201-214 (2019).

 

S. Kozlova, A. Mialdun, I. Ryzhkov, T. Janzen, J. Vrabec, V. Shevtsova:
Do ternary liquid mixtures exhibit negative main Fick diffusion coefficients?
Physical Chemistry Chemical Physics 21: 2140-2152 (2019).

 

R.S. Chatwell, M. Heinen, J. Vrabec:
Diffusion limited evaporation of a binary liquid film
International Journal of Heat and Mass Transfer 132: 1296-1305 (2019).

 

R. Fingerhut, J. Vrabec:
Kirkwood-Buff integration: A promising route to entropic properties?
Fluid Phase Equilibria 485: 270-281 (2019).

 

T. Janzen, J. Vrabec:
Diffusion coefficients of a highly non-ideal ternary liquid mixture: cyclohexane + toluene + methanol
Industrial Engineering Chemistry Research
57: 16508-16517 (2018).

 

C. F. Pantoja, Y. M. Munoz-Munoz, L. Guastar, J. Vrabec, J. Wist:
Composition dependent transport diffusion in non-ideal mixtures from spatially resolved nuclear magnetic resonance spectroscopy
Physical Chemistry Chemical Physics
20: 28185-28192 (2018).

 

Universität Paderborn

 

Y.M. Munoz-Munoz, G. Guevara-Carrion and J. Vrabec:
Molecular Insight into the Liquid Propan-2-ol + Water Mixture
Journal of Physics Chemistry B 122: 8718-8729 (2018).

 

F.H. Dubberke, M. Linnemann, W.K. Abbas, E. Baumhögger, K.-P. Priebe, M. Roedder, M. Neef, J. Vrabec:
Experimental setup of a cascaded two-stage organic Rankine cycle
Applied Thermal Engineering 131: 958-964 (2018).

 

G. Guevara-Carrion, Y. Gaponenko, A. Mialdun, T. Janzen, V. Shevtsova, J. Vrabec
Interplay of Structure and Diffusion in Ternary Liquid Mixtures of Benzene + Acetone + Varying Alcohols
Journal of Chemical Physics 149: 064504 (2018).

 

P. Mausbach, A. Köster, J. Vrabec:
Liquid state isomorphism, Rosenfeld-Tarazona temperature scaling and Riemannian thermodynamic geometry
Physical Review E 97: 052149 (2018).

 

A. Köster, M. Thol, J. Vrabec:
Molecular models for the hydrogen age: Hydrogen, nitrogen, oxygen, argon and water
Journal of Chemical and Engineering Data 63:305-320 (2018).

 

J. Vrabec, M. Bernreuther, H.-J. Bungartz, W.-L. Chen, W. Cordes, R. Fingerhut, C.W. Glass, J. Gmehling, R. Hamburger, M. Heilig, M. Heinen, M.T. Horsch, C.-M. Hsieh, M. Hülsmann, P. Jäger, P. Klein, S. Knauer, T. Köddermann, A. Köster, K. Langenbach, S.-T. Lin, P. Neumann, J. Rarey, D. Reith, G. Rutkai, M. Schappals, M. Schenk, A. Schedemann, M. Schönherr, S. Seckler, S. Stephan, K. Stöbener, N. Tchipev, A. Wafai, S. Werth, H. Hasse:
SkaSim - Skalierbare HPC-Software für molekulare Simulationen in der chemischen Industrie
Chemie Ingenieur Technik 90: 295-306 (2018).

 

M. Thol, F.H. Dubberke, E. Baumhögger, R. Span, J. Vrabec:
Speed of Sound Measurements and a Fundamental Equation of State for Hydrogen Chloride
Journal of Chemical and Engineering Data 63:2533-2547 (2018).

 

T. Janzen, Y. Gaponenko, A. Mialdun, G. Guevara-Carrion, J. Vrabec, V. Shevtsova:
The effect of alcohols as third component on diffusion in mixtures of aromatics and ketones
Royal Society of Chemistry 8: 10017-10022 (2018).

 

G. Rutkai, A. Köster, G. Guevara-Carrion, T. Janzen, M. Schappals, C.W. Glass, M. Bernreuther, A. Wafai, S. Stephan, M. Kohns, S. Reiser, S. Deublein, M.T. Horsch, H. Hasse, J. Vrabec :
ms2: A molecular simulation tool for thermodynamic properties, release 3.0
Computer Physics Communications 221: 343-351 (2017).

 

A. Köster, P. Mausbach, J. Vrabec:
Premelting, solid-fluid equilibria and thermodynamics in the high density region based on the Lennard-Jones potential
Journal of Chemical Physics 147: 144502 (2017).

 

T. Janzen, S. Zhang, A. Mialdun, G. Guevara-Carrion, J. Vrabec, M. He, V. Shevtsova:
Mutual diffusion governed by kinetics and thermodynamics in the partially miscible mixture methanol + cyclohexane,
Physical Chemistry Chemical Physics 19: 31856-31873 (2017).

 

R. Fingerhut, W-L. Chen, A. Schedemann, W. Cordes, J. Rarey, C-M. Hsieh, J. Vrabec, S-T. Lin:
Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria,
Industrial & Engineering Chemistry Research 56: 35, 9868-9884 (2017).

 

M. Thol, G. Rutkai, A. Köster, S. Miroshnichenko, W. Wagner, J. Vrabec, R. Span:
Equation of state for 1,2-dichloroethane based on a hybrid data set,
Molecular Physics 115: 9-12, 1166-1185 (2017).

 

P.A. Nikolaychuk, M. Linnemann, Y.M. Muñoz-Muñoz, E. Baumhögger, J. Vrabec:
Experimental and Computational Study on the Solubility of Argon in Propan-2-ol at High Temperatures,
Chemistry Letters 46: 7, 990-991 (2017).

 

G. Rutkai, M. Thol, R. Span, J. Vrabec:
How well does the Lennard-Jones potential represent the thermodynamic properties of noble gases?,
Molecular Physics 115: 9-12, 1104-1121 (2017).

 

M. Schappals, A. Mecklenfeld, L. Kroeger, V. Botan, A. Köster, S. Stephan, E.J. Garcia, G. Rutkai, G. Raabe, P. Klein, K. Leonhard, C.W. Glass, J. Lenhard, J. Vrabec, H. Hasse:
Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom,
Journal of Chemical Theory and Computation 13: 9, 4270-4280 (2017).

 

R. Lustig, C. Vega, J. Vrabec:
Special Issue of Molecular Physics in Honour of Professor Johann Fischer,
Molecular Physics 115: 9-12, 1015-1016 (2017).

 

M. Thol, F.H. Dubberke, E. Baumhögger, J. Vrabec, R. Span:
Speed of Sound Measurements and Fundamental Equations of State for Octamethyltrisiloxane and Decamethyltetrasiloxane,
Journal of Chemical and Engineering Data 62: 9, 2633-2648 (2017).

 

Y.M. Muñoz-Muñoz, C-M. Hsieh, J. Vrabec:
Understanding the Differing Fluid Phase Behavior of Cyclohexane plus Benzene and Their Hydroxylated or Aminated Forms,
Journal of Physical Chemistry B 121: 21, 5374-5384 (2017).

 

M. Linnemann, J. Vrabec:
Vapor-Liquid Equilibria of Nitrogen plus Diethyl Ether and Nitrogen+1,1,1,2,2,4,5,5,5-Nonafluoro-4-(trifluoromethyl)-3-pentanone by Experiment, Peng-Robinson and PC-SAFT Equations of State,
Journal of Chemical and Engineering Data  62: 7, 2110-2114 (2017).

 

A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne:
Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations,
Journal of Computational Chemistry 37: 19, 1828-1838 (2016).

 

A. Köster, T. Jiang, G. Rutkai, C.W. Glass, J. Vrabec:
Automatized determination of fundamental equations of state based on molecular simulations in the cloud,
Fluid Phase Equilibria 425: 84-92 (2016).



M. Heinen, J. Vrabec, J. Fischer:
Communication: Evaporation: Influence of heat transport in the liquid on the interface temperature and the particle flux,
Journal of Chemical Physics
145: 081101 (2016).

 

P. Mausbach, A. Köster, G. Rutkai, M. Thol, J. Vrabec:
Comparative study of the Grüneisen parameter for 28 pure fluids,
Journal of Chemical Physics
144: 244505 (2016).

 

G. Guevara-Carrion, Y. Gaponenko, T. Janzen, J. Vrabec, V. Shevtsova :
Diffusion in Multicomponent Liquids: From Microscopic to Macroscopic Scales,
Journal of Physical Chemistry B
120: 12193-12210 (2016).

 

E. Japs, G. Sonnenrein, S. Krauter, J. Vrabec:
Experimental study of phase change materials for photovoltaic modules: Energy performance and economic yield for the EPEX spot market,
Solar Energy
140: 51-59 (2016).

 

M. Thol, G. Rutkai, A. Koester, F.H. Dubberke, T Windmann, R. Span, J. Vrabec:
Thermodynamic Properties of Octamethylcyclotetrasiloxane,
Journal of Chemical and Engineering Data
61: 2580-2595 (2016).

 

A. Köster, T. Jiang, G. Rutkai, C. W. Glass, J. Vrabec:
Automatized determination of fundamental equations of state based on molecular simulations in the cloud,
Fluid Phase Equilibria 425: 84-92 (2016).

 

A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne:
Assessing the accuracy of improved force-matched water models derived from ab-initio molecular dynamics simulations,
Journal of Computational Chemistry 37:1828-1838 (2016).

 

M. Thol, G. Rutkai, A. Köster, R. Lustig, R. Span, J. Vrabec:
Equation of State for the Lennard-Jones Fluid,
Journal of Physical and Chemical Reference Data 45: 023101 (2016).

 

M. Thol, F.H. Dubberke, G. Rutkai, T. Windmann, A. Köster, R. Span, J. Vrabec:
Fundamental equation of state correlation for hexamethyldisiloxane based on experimental and molecular simulation data,
Fluid Phase Equilibria 418: 133-151 (2016).

 

G. Guevara-Carrion, T. Janzen, Y.M. Muñoz-Muñoz, J. Vrabec:
Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene and carbon tetrachloride,
The Journal of Chemical Physics 144: 124501 (2016).

 

F. H. Dubberke, M. Riepold, E. Baumhögger, J. Vrabec:
Speed of sound of oxygen in supercritical states up to 500 K and 100 MPa,
Journal of Chemical & Engineering Data 61: 1632-1636 (2016).

 

Z. Ható, D. Boda, D. Gillespie, J. Vrabec, G. Rutkai, T. Kristóf:
Simulation study of a rectifying bipolar ion channel: Detailed model versus reduced model,
Condensed Matter Physics
, Vol. 19, No 1, 13802: 1–16 (2016).

 

G. Sonnenrein, E. Baumhögger, E. Elsner, K. Fieback, A. Morbach, A. Paul, J. Vrabec:
Copolymer-bound phase change materials for household refrigerating appliances: experimental investigation of power consumption, temperature distribution and demand side management potential,
International Journal of Refrigeration 60: 166–173 (2015).

 

G. Rutkai, J. Vrabec:
Empirical fundamental equation of state for phosgene based on molecular simulation data,
Journal of Chemical & Engineering Data 60: 2895-2905 (2015).

 

S. Eckelsbach, J. Vrabec:
Fluid phase interface properties of acetone, oxygen, nitrogen and their binary mixtures by molecular simulation,
Physical Chemistry Chemical Physics 17: 27195-27203 (2015).

 

S. Miroshnichenko, J. Vrabec:
Excess Properties of Non-Ideal Binary Mixtures Containing Water, Methanol and Ethanol by Molecular Simulation,
Journal of Molecular Liquids 212: 90-95 (2015).

 

Y. M. Muñoz-Muñoz, G. Guevara-Carrion, M. Llano-Restrepo, J. Vrabec:
Lennard-Jones force field parameters for cyclic alkanes from cyclopropane to cyclohexane,
Fluid Phase Equilibria 404: 150-160 (2015).

 

Y. M. Muñoz-Muñoz, J. Vrabec, M. Llano-Restrepo:
Vapor-phase chemical equilibrium and combined chemical and vapor-liquid equilibrium for the ternary system ethylene + water + ethanol from reaction-ensemble and reactive Gibbs-ensemble molecular simulations,
Fluid Phase Equilibria 403: 104-113 (2015).

 

F.H. Dubberke, E. Baumhögger, J. Vrabec:
Burst design and signal processing for the speed of sound measurement of fluids with the pulse-echo technique,
Review of Scientific Instruments 86: 054903 (2015).

 

S. Werth, M. Horsch, J. Vrabec, H. Hasse:
Comment on "The gas-liquid surface tension of argon: A reconciliation between experiment and simulation",
The Journal of Chemical Physics 142: 107101 (2015).

 

R. Lustig, G. Rutkai, J. Vrabec:
Thermodynamic correlation of molecular simulation data,
Molecular Physics 113: 9-10, 910-931 (2015).

 

G. Sonnenrein, A. Elsner, E. Baumhögger, A. Morbach, K. Fieback, J. Vrabec:
Reducing the power consumption of household refrigerators through the integration of latent heat storage elements in wire-and-tube condensers,
International Journal of Refrigeration 51: 154-160 (2015).

 

S. Eckelsbach, T. Janzen, A. Köster, S. Miroshnichenko, Y.M. Muñoz-Muñoz, J. Vrabec:
Molecular models for cyclic alcanes and ethyl acetate as well as surface tension data from molecular simulation,
High Performance Computing in Science and engineering '14: Springer, Berlin (2015).

 

C.-M. Hsieh, J. Vrabec:
Vapor liquid equilibrium measurements of the binary mixtures CO2 + acetone and CO2 + pentanones,
Journal of Supercritical Fluids 100: 160-166 (2015).

 

M. Thol, G. Rutkai, R. Span, J. Vrabec, R. Lustig:
Equation of State for the Lennard-Jones Truncated and Shifted Model Fluid,
International Journal of Thermophysics 36: 25-43 (2015).

 

M. Thol, G. Rutkai, A. Köster, M. Kortmann, R. Span, J. Vrabec:
Fundamental equation of state for ethylene oxide based on a hybrid dataset,
Chemical Engineering Science 134: 887-890 (2015).

 

M. Thol, G. Rutkai, A. Köster, M. Kortmann, R. Span, J. Vrabec:
Fundamental equation of state for ethylene oxide based on a hybrid dataset,
Chemical Engineering Science 121: 87-99 (2015).

 

C. Niethammer, S. Becker, M. Bernreuther, M.  Buchholz, W. Eckhardt, A. Heinecke, S. Werth, H.-J. Bungartz, C. W. Glass, H. Hasse, J. Vrabec, M. Horsch:
ls1 mardyn: The massively parallel molecular dynamics code for large systems,
Journal of Chemical Theory and Computation 10: 4455-4464 (2014).

 

M. Lasich, A. H. Mohammadi, K. Bolton, J. Vrabec:
Influence of unlike dispersion interactions in modeling methane clathrate hydrates,
Fluid Phase Equilibria 381: 108-115 (2014).

 

Z. Ható, G. Rutkai, J. Vrabec, T. Kristóf:
Molecular simulation study of kaolinite intercalation with realistic layer size,
The Journal of Chemical Physics 141: 091102 (2014).

 

F. H. Dubberke, D. B. Rasche, E. Baumhögger, 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).

 

M. Lasich, A. H. Mohammadi, K. Bolton, J. Vrabec, D. Ramjugernath:
Phase Equilibira of Mehtane Clathrate Hydrates from Grand Canonical Monte Carlo Simulations,
Fluid Phase Equilibria 369: 47-54 (2014).

 

C. W. Glass, S. Reiser, G. Rutkai, S. Deublein, A. Köster, G. Guevara-Carrion, A. Wafai, M. Horsch, M. Bernreuther, T. Windmann, H. Hasse, J. Vrabec:
ms2: A molecular simulation tool for thermodynamic properties, new version release,
Computer Physics Communications 185: 3302-3306 (2014).

 

A. Lotfi, J. Vrabec, J. Fischer:
Evaporation from a free liquid surface,
International Journal of Heat and Mass Transfer 73: 303-317 (2014).

 

C.-M. Hsieh, S.-T. Lin, 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).

 

M. Lasich, A. H. Mohammadi, K. Bolton, J. Vrabec, D. Ramjugernath:
On the application of binary correction factors in lattice distortion calculations for methane clathrate hydrates,
Philosophical Magazine 94: 974-990 (2014).

 

S. Werth, G. Rutkai, J. Vrabec, M. Horsch, H. Hasse:
Long range correction for multi-site Lennard-Jones models and planar interfaces,
Molecular Physics 112: 2227-2234 (2014).

 

S. Reiser, S. Deublein, J. Vrabec, H. Hasse:
Molecular dispersion energy parameters for alkali and halide ions in aqueous solution,
The Journal of Chemical Physics 140: 044504 (2014).

 

T. Windmann, M. Linnemann, 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).

 

D. Gorenflo, E. Baumhögger, G. Herres, S. Kotthoff:
Prediction methods for pool boiling Heat Transfer: A state-of-the-art Review,
International Journal of Refrigeration 43: 203-226 (2014).

 

C.-M. Hsieh, T. Windmann, 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).

 

G. Rutkai, M. Thol, R. Lustig, R. Span, J. Vrabec:
Fundamental equation of state correlation with hybrid data sets,
The Journal of Chemical Physics 139: 041102 (2013).

 

S. Eckelsbach, S. Miroshnichenko, G. Rutkai, J. Vrabec:
Surface tension, large scale thermodynamic data generation and vapor-liquid equilibria of real compounds,
High Performance Computing in Science and Engineering '13, p. 635-646, Springer, Berlin (2013).

 

M. Horsch, C. Niethammer, J. Vrabec, H. Hasse:
Computational Molecular Engineering as an Emerging Technology in Process Engineering,
Information Technology 55: 97-101 (2013).

 

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, H.-J. Bungartz:
591 TFLOPS Multi-trillion Particles Simulation on Super MUC,
Lecture Notes in Computer Science 7905: 1-12 (2013).

 

T. Merker, C.-M. Hsieh, S.-T. Lin, H. Hasse, J. Vrabec:
Fluid-Phase Coexistence for the Oxidation of CO2 Expanded Cyclohexane: Experiment, Molecular Simulation, and COSMO-SAC,
AIChE Journal 59: 2236-2250 (2013).

 

S. Miroshnichenko, T. Grützner, D. Staak, J. Vrabec:
Molecular Simulation of the Vapor-Liquid Phase Behavior of Cyanides and their Binary Mixtures,
Fluid Phase Equilibria 354: 286-297 (2013).

 

S. Eckelsbach, T. Windmann, E. Elts, 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).

 

S. Parez, G. Guevara-Carrion, H. Hasse, J. Vrabec:
Mutual diffusion in the ternary mixture water + methanol + ethanol and its binary subsystems,
Physical Chemistry Chemical Physics 15: 3985-4001 (2013).

 

C. Niethammer, C. W. Glass, M Bernreuther, S. Becker, T. Windmann, M. Horsch, J. Vrabec, W. Eckhardt:
Innovative HPC methods and application to highly scalable molecular simulation (IMEMO),
Innovatives Supercomputing in Deutschland 10: 68-71 (2012).

 

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).

 

Y.-L. Huang, T. Merker, M. Heilig, H. Hasse, 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).

 

J. Vrabec, G. Guevara-Carrion, C. Engin, T. Merker, B. Eckl, H. Hasse:
Propiedades Termodinámicas del Amoniaco Mediante Simulación Molecular,
Frío-calor y aire acondicionado 44: 12-16 (2012).

 

M. T. Horsch, S.K. Miroshnichenko, J. Vrabec, C.W. Glass, C. Niethammer, M.F. Bernreuther, E.A. Müller, 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).

 

S. Deublein, P. Metzler, J. Vrabec, H. Hasse:
Automated development of force fields for the calculation of thermodynamic properties: Acetonitrile as a case study,
Molecular Simulation 39: 109-118 (2012).

 

S. Deublein, S. Reiser, J. Vrabec, H. Hasse:
A set of molecular models for alkaline-earth cations in aqueous solution,
Journal of Physical Chemistry B 116: 5448-5457 (2012).

 

E. Elts, T. Windmann, D. Staak, 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).

 

T. Merker, J. Vrabec, 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).

 

J. Walter, J. Sehrt, J. Vrabec, 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).

 

S. Eckelsbach, M. Bernreuther, C. Engin, G. Guevara-Carrion, Y.-L. Huang, T. Merker, H. Hasse, 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).

 

J. Walter, S. Deublein, S. Reiser, M. Horsch, J. Vrabec, 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).

 

G. Guevara-Carrion, H. Hasse, J. Vrabec:
Thermodynamic properties for applications in chemical industry via classical force fields,
Topics in Current Chemistry 307: 201-249 (2012).

 

S. Korden, N. Van Nhu, J. Vrabec, J. Gross, K. Leonhard:
On the treatment of electrostatic interactions of non-spherical molecules in equation of state models,
Soft Materials 10: 81-105 (2012).

 

T. Merker, J. Vrabec, H. Hasse:
Engineering Molecular Models: Efficient Parametrization Procedure and Cyclohexanol as Case Study,
Soft Materials 10: 3-24 (2012).

 

T. Merker, J. Vrabec, H. Hasse:
Molecular simulation study on the solubility of Carbon Dioxide in mixtures of Cyclohexane + Cyclohexanone,
Fluid Phase Equilibria 315: 77-83 (2012).

 

G. Guevara-Carrión, J. Vrabec, 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).

 

S. Deublein, B. Eckl, J. Stoll, S. V. Lishchuk, G. Guevara-Carrion, C. W. Glass, T. Merker, M. Bernreuther, H. Hasse, J. Vrabec:
ms2: Ein Werkzeug zur Berechnung thermodynamischer Stoffeigenschaften mittels molekularer Simulation,
Chemie Ingenieur Technik 84: 114-120 (2012).

 

S. Deublein, J. Vrabec, H. Hasse:
A set of molecular models for alkali and halide ions in aqueous solution,
The Journal of Chemical Physics 136: 084501(2012).

 

T. Windmann, A. Köster, J. Vrabec:
Vapor-liquid equilibrium measurements of the binary mixtures nitrogen + acetone and oxygen + acetone,
Journal of Chemical & Engineering Data 57: 1672-1677 (2012).

 

M. Horsch, H. Hasse, A. K. Shchekin, A. Agarwal, S. Eckelsbach, J. Vrabec, E. A. Müller, G. Jackson:
The excess equimolar radius of liquid drops,
Physical Review E 85: 031605 (2012).

 

G. Guevara-Carrion, J. Vrabec, 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).

 

J. Vrabec, B. Eckl, G. Guevara-Carrión, C. Engin, T. Merker, H. Hasse
Thermodynamic properties of ammonia by molecular simulation,
International Conference on Ammonia Refrigeration Technology, Ohrid, Macedonia, April 14, 2011.

 

D. Gorenflo, E. Baumhögger, T. Windmann, G. Herres:
Ebullición libre nucleada, ebullición pelicular y convección libre monofásica a presiones próximas al estado crítico. Parte Ia: Transmisión integral de calor de la superficie externa de cilindros horizontales de cobre a refrigerantes en ebullición nucleada y pelicular,
Frío-Calor-Aire Acondicionado 436: 26-40 (2011).

 

D. Gorenflo, E. Baumhögger, T. Windmann, G. Herres:
Ebullición libre nucleada, ebullición pelicular y convección libre monofásica a presiones próximas al estado crítico. Parte Ib: Transmisión integral de calor de la superficie externa de cilindros horizontales de cobre a refrigerantes en convección nucleada y pelicular,
Frío-Calor-Aire Acondicionado 437: 30-40 (2011).

 

D. Gorenflo, E. Baumhögger, T. Windmann, G. Herres:
Ebullición libre nucleada, ebullición pelicular y convección libre monofásica a presiones próximas al estado crítico. Parte II: Transmisión integral de calor de la superficie externa de cilindros horizontales de cobre a refrigerantes en convección nucleada y pelicular,
Frío-Calor-Aire Acondicionado 438: 28-43 (2011).

 

C.-M. Hsieh, S. Wang, S.-T. Lin, S. I. Sandler:
A Predictive Model for the Solubility and Octanol-Water Partition Coefficient of Pharmaceuticals,
J. Chem. Eng. Data 2011: 936-945 (2011).

 

T. Köddermann, K. N. Kirschner, J. Vrabec, M. Hülsmann, D. Reith:
Liquid-Liquid Equilibria of Dipropylene Glycol Dimethyl Ether and Water by Molecular Dynamics,
Fluid Phase Equilibria 310: 25-31 (2011).

 

N. A. Lai, J. Vrabec, G. Raabe, J. Fischer, M. Wendland:
Description of HFO-1234yf with BACKONE equation of state,
Fluid Phase Equilibria 305: 204-211 (2011).

 

S. Deublein, B. Eckl, J. Stoll, S. V. Lishchuk, G. Guevara-Carrion, C. W. Glass, T. Merker, M. Bernreuther, H. Hasse, J. Vrabec:
ms2: A Molecular Simulation Tool for Thermodynamic Properties,
Computer Physics Communications 182: 2350-2367 (2011).

 

J. Vrabec, G. Guevara-Carrion, T. Merker, 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).

 

C. Engin, J. Vrabec, 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).

 

C. Engin, T. Merker, J. Vrabec, H. Hasse:
Flexible or rigid molecular models? - A study on vapour-liquid equilibrium properties of ammonia,
Molecular Physics 109: 619-624 (2011).

 

G. Guevara-Carrion, J. Vrabec, 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).

 

M. Buchholz, H.-J. Bungartz, J. Vrabec:
Software design for a highly parallel molecular dynamics simulation framework in chemical engineering,
Journal of Computational Science 2: 124-129 (2011).

 

M. Horsch, Z. Lin, T. Windmann, H. Hasse, J. Vrabec:
The air pressure effect on the homogeneous nucleation of carbon dioxide by molecular simulation,
Atmospheric Research 101: 519-526 (2011).

 

Y.-L. Huang, M. Heilig, H. Hasse, J. Vrabec:
Vapor-Liquid Equilibria of Hydrogen Chloride, Phosgene, Benzene, Chlorobenzene, Ortho-Dichlorobenzene and Toluene by Molecular Simulation,
AIChE Journal 52: 1043-1060 (2011).

 

J. Walter, V. Ermatchkov, J. Vrabec, H. Hasse:
Molecular Dynamics and Experimental Study of Conformation Change of Poly (N-isopropylacrylamide)-hydrogels in Water,
Fluid Phase Equilibria 296: 164-172 (2010).

 

D. Gorenflo, E. Baumhögger, T. Windmann, G. Herres:
Nucleate pool boiling, film boiling and single-phase free convection at pressures up to the critical state. Part II: Circumferential variation of the wall superheat for a horizontal 25 mm copper cylinder,
International Journal of Refrigeration 33: 1251-1263 (2010).

 

D. Gorenflo, E. Baumhögger, T. Windmann, G. Herres:
Nucleate pool boiling, film boiling and single-phase free convection at pressures up to the critical state. Part I: Integral heat transfer for horizontal copper cylinders,
International Journal of Refrigeration 33: 1229-1250 (2010).

 

D. Gorenflo, D. Kenning:
H2 Pool Boiling,
VDI-Heat Atlas: 757-792 (2010).

 

J. Vrabec, E. Baumhögger, A. Elsner, M. Horsch, Z. Liu, S. Miroshnichenko, A. Nazdrajic, T. Windmann:
Molecular 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.

 

G. C. Lehmann, F. Dubberke, M. Horsch, Y-L. Huang, S. Miroshnichenko, R. Pflock, G. Sonnenrein, 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.

 

M. Horsch, M. Heitzig, C. Dan, J. Harting, H. Hasse, J. Vrabec:
Contact angle dependence on the fluid-wall dispersive energy,
Langmuir 26: 10913-10917 (2010).

 

T. Merker, C. Engin, J. Vrabec, H. Hasse:
Molecular model for carbon dioxide optimized to vapor-liquid equilibria,
The Journal of Chemical Physics 132: 234512 (2010).

 

G. Herres:
Rettung des Weltklimas durch Ölpflanzenanbau in der Wüste,
Humane Wirtschaft 1: 30-37 (2010).

 

J. Walter, S. Deublein, J. Vrabec, H. Hasse:
Development of Models for Large Molecules and Electrolytes in Solution for Process Engineering,
in W. E. Nagel, D. B. Kröner and M. M. Resch (Eds.):
High Performance Computing in Science and Engineering '09, p. 165-176, Springer, Berlin (2010).

 

M. Horsch, M. Heitzig, T. Merker, T. Schnabel, Y.-L. Huang, H. Hasse, J. Vrabec:
Molecular modeling of hydrogen bonding fluids: Vapor-liquid coexistence and interfacial properties,
in W. E. Nagel, D. B. Kröner and M. M. Resch (Eds.):
High Performance Computing in Science and Engineering '09, p. 471-483, Springer, Berlin (2010).

 

M. Hülsmann, T. Köddermann, J. Vrabec, D. Reith:
GROW: A Gradient-based Optimization Workflow for the Automated Development of Molecular Models,
Computer Physics Communications 181: 499-513 (2010).

 

H. Gedanitz, M. J. Dávila, E. Baumhögger, R. Span:
An apparatus for the determination of speeds of sound in fluids,
Journal of Chemical Thermodynamics 42: 478-483 (2010).

 

M. Hülsmann, J. Vrabec, A. Maaß, D. Reith:
Assessment of numerical optimization algorithms for the development of molecular models,
Computer Physics Communications 181: 887-905 (2010).

 

M. Horsch, 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).

 

M. Bernreuther, C. Niethammer, M. Horsch, J. Vrabec, S. Deublein, H. Hasse, M. Buchholz:
Innovative HPC methods and application to highly scalable molecular simulation,
Innovatives Supercomputing in Deutschland 7: 50-53 (2009).

 

M. Horsch, J. Vrabec, M. Bernreuther, 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).

 

M. Horsch, S. Miroshnichenko, 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).

 

Y.-L. Huang, S. Miroshnichenko, H. Hasse, J. Vrabec:
Henry's law constant from molecular simulation: a systematic study of 95 systems,
International Journal of Thermophysics 30: 1791-1810 (2009).

 

M. Horsch, J. Vrabec:
Grand canonical steady-state simulation of nucleation,
The Journal of Chemical Physics 131: 184104 (2009).

 

B. Eckl, T. Schnabel, M. Wendland, J. Vrabec, 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).

 

B. Eckl, M. Horsch, J. Vrabec, 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).

 

T. Merker, G. Guevara-Carrion, J. Vrabec, 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).

 

Y.-L. Huang, J. Vrabec, H. Hasse:
Prediction of ternary vapor-liquid equilibria for 33 systems by molecular simulation,
Fluid Phase Equilibria 287: 62-69 (2009).

 

J. Vrabec, Y.-L. Huang, H. Hasse:
Molecular models for 267 binary mixtures validated by vapor-liquid equilibria: a systematic approach,
Fluid Phase Equilibria 279: 120-135 (2009).

 

J. Vrabec, M. Horsch, 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).

 

J. Vrabec, G. K. Kedia, U. Buchhauser, R. Meyer-Pittroff, H. Hasse:
Thermodynamic Models for Vapor-Liquid Equilibria of Nitrogen+Oxygen+Carbon Dioxide at Low Temperatures,
Cryogenics 49: 72-79 (2009).

 

Universität Stuttgart

 

T. Schnabel, B. Eckl, Y.-L. Huang, J. Vrabec, 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).

 

G. Guevara-Carrion, C. Nieto-Draghi, J. Vrabec, 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).

 

U. Buchhauser, J. Vrabec, M. Faulstich, R. Meyer-Pittroff:
CO2 Recovery: Improved Performance with a Newly Developed System,
MBAA Technical Quarterly 45: 84-89 (2008).

 

B. Eckl, J. Vrabec, 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).

 

T. Merker, J. Vrabec, H. Hasse:
Comment on "An optimized potential for carbon dioxide" [J. Chem. Phys. 122, 214507 (2005)],
The Journal of Chemical Physics 129: 087101 (2008).

 

M. Horsch, J. Vrabec, 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).

 

M. Horsch, J, Vrabec, 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).

 

M. Horsch, J, Vrabec, M. Bernreuther, S. Grottel, G. Reina, A. Wix, K. Schaber, 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).

 

B. Eckl, J. Vrabec, H. Hasse:
An optimized molecular model for ammonia,
Molecular Physics 106: 1039-1046 (2008).

 

B. Eckl, J. Vrabec, 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).

 

B. Eckl, J. Vrabec, H. Hasse:
Molekulare Modellierung und Simulation für das Prozessdesign,
Chemie Ingenieur Technik 80: 25-33 (2008). 

 

T. Schnabel, J. Vrabec, H. Hasse:
Molecular Simulation Study of Hydrogen Bonding Mixtures and New Molecular Models for Mono- and Dimethylamine,
Fluid Phase Equilibria 263: 144-159 (2008).

 

S. Grottel, G. Reina, J. Vrabec, T. Ertl:
Visual Verification and Analysis of Cluster Detection for Molecular Dynamics,
Proceedings of IEEE Visualization '07: 1624-1631 (2007).

 

J. Vrabec, 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).

 

T. Schnabel, A. Srivastava, J. Vrabec, 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).

 

B. Eckl, Y.-L. Huang, J. Vrabec, H. Hasse:
Vapor pressure of R227ea + Ethanol at 343.17 K by molecular simulation,
Fluid Phase Equilibria 260: 177-182 (2007).

 

J. Vrabec, A. Kumar, 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).

 

T. Schnabel, J. Vrabec, H. Hasse:
Unlike Lennard-Jones Parameters for Vapor-Liquid Equilibria,
Journal of Molecular Liquids 135: 170-178 (2007).

 

T. Schnabel, M. Cortada, J. Vrabec, S. Lago, H. Hasse:
Molecular Model for Formic Acid adjusted to Vapor-Liquid Equilibria,
Chemical Physics Letters 435: 268-272 (2007).

 

T. Schnabel, J. Vrabec, 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).

 

G. A. Fernandez, J. Vrabec, H. Hasse:
Transport Properties of Anisotropic Polar Fluids: 1. Quadrupolar Interaction,
Fluid Phase Equilibria 249: 120-130 (2006).

 

G. A. Fernandez, J. Vrabec, H. Hasse:
Transport Properties of Anisotropic Polar Fluids: 2. Dipolar Interaction,
Fluid Phase Equilibria 249: 131-139 (2006).

 

G. A. Fernandez, J. Vrabec, H. Hasse:
Shear Viscosity and Thermal Conductivity of Dipolar Real Fluids from Molecular Simulation,
Cryogenics 46: 711-717 (2006).

 

J. Vrabec, G. K. Kedia, G. Fuchs, 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).

 

T. Schnabel, J. Vrabec, 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).

 

M. Bernreuther, 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).

 

J. Gross, J. Vrabec:
An Equation of State Contribution for Polar Components: Dipolar Molecules,
AIChE Journal 52: 1194-1204 (2006).

 

G. A. Fernandez, J. Vrabec, H. Hasse:
Shear Viscosity and Thermal Conductivity of Quadrupolar Real Fluids from Molecular Simulation,
Molecular Simulation 31: 787-793 (2005).

 

T. Schnabel, J. Vrabec, 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)

 

A. Linhart, C.-C. Chen, J. Vrabec, H. Hasse:
Thermal properties of the metastable supersaturated vapor of the Lennard-Jones fluid,
The Journal of Chemical Physics 122: 144506 (2005).

 

G. A. Fernandez, J. Vrabec, 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).

 

J. Vrabec, G. K. Kedia, H. Hasse:
Prediction of Joule-Thomson inversion curves for pure fluids and one mixture by molecular simulation,
Cryogenics 45: 253-258 (2005).

 

J. Vrabec, J. Stoll, H. Hasse:
Molecular models of unlike interactions in fluid mixtures,
Molecular Simulation 31: 215-221 (2005).

 

G. A. Fernandez, J. Vrabec, 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).

 

J. Vrabec, J. Stoll, H. Hasse:
Vorhersage thermophysikalischer Eigenschaften realer Fluide mit molekularen Modellen,
Chemie Ingenieur Technik 76: 891-895 (2004).

 

G. A. Fernandez, J. Vrabec, 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).

 

J. Stoll, J. Vrabec, H. Hasse:
A set of molecular models for carbon monoxide and halogenated hydrocarbons,
The Journal of Chemical Physics 119: 11396-11407 (2003).

 

J. Stoll, J. Vrabec, H. Hasse:
Vapor-Liquid Equilibria of Mixtures Containing Nitrogen, Oxygen, Carbon Dioxide, and Ethane,
AIChE Journal 49: 2187-2198 (2003).

 

J. Stoll, J. Vrabec, 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).

 

J. Vrabec, H. Hasse:
Grand Equilibrium: vapour-liquid equilibria by a new molecular simulation method,
Molecular Physics 100: 3375-3383 (2002).

 

J. Vrabec, M. Kettler, H. Hasse:
Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion,
Chemical Physics Letters 356: 431-436 (2002).

 

J. Vrabec, J. Stoll, H. Hasse:
A set of molecular models for symmetric quadrupolar fluids,
Journal of Physical Chemistry B 105: 12126-12133 (2001).

 

J. Stoll, J. Vrabec, H. Hasse, 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).

 

Ruhr-Universität Bochum

 

C. Kriebel, M. Mecke, J. Winkelmann, J. Vrabec, 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).

 

J. Vrabec:
Vorhersage thermodynamischer Stoffdaten durch molekulare Simulation,
Fortschritt-Berichte VDI, Reihe 3, 455, VDI-Verlag, Düsseldorf  (1996). 

 

M. Mecke, A. Müller, J. Winkelmann, J. Vrabec, J. Fischer, R. Span, 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).

 

J. Vrabec, J. Fischer:
Berechnung von Dampf-Flüssigkeits-Phasengleichgewichten mittels molekularer Simulation,
Chemie-Ingenieur-Technik 69: 1126-1129 (1997).

 

J. Vrabec, J. Fischer:
Vapor-liquid equilibria of the ternary mixture CH4+C2H6+CO2 from molecular simulation,
AIChE Journal 43: 212-217 (1997).

 

J. Vrabec, 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).

 

J. Vrabec, A. Lotfi, J. Fischer:
Vapour liquid equilibria of Lennard-Jones model mixtures from the NpT plus test particle method,
Fluid Phase Equilibria 112: 173-197 (1995).

 

J. Vrabec, J. Fischer:
Vapour liquid equilibria of mixtures from the NpT plus test particle method,
Molecular Physics 85: 781-792 (1995).

 

J. Vrabec, A. Lotfi, J. Fischer:
Recent vapour pressure equations for the Lennard-Jones fluid based on molecular simulations,
Fluid Phase Equilibria 89: 383-385 (1993).

 

A. Lotfi, J. Vrabec, J. Fischer:
Vapour liquid equilibria of the Lennard-Jones fluid from the NpT plus test particle method,
Molecular Physics 76: 1319-1333 (1992).

 

A. Lotfi, J. Vrabec J. Fischer:
Orthobaric densities from simulations of the liquid vapour interface,
Molecular Simulation 5: 233-243 (1990).

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