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ThEt
Thermodynamik und Energietechnik

Veröffentlichungen

M. Heinen, J. Vrabec and 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 and G. Rutkai, M. Thol and J. Vrabec:
Comparative study of the Gruneisen parameter for 28 pure fluids,
Journal of Chemical Physics
144: 244505 (2016)

G. Guevara-Carrion, Y. Gaponenko, T. Janzen, J. Vrabec and 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 and J. Vrabec:
Experimental study of phase change materials for photovoltaic modules: Energy performance and exonomic 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 and 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 and 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 and 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 and 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 and 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. Munoz Munoz and 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 and 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 and 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 and 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 and 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 and 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 and 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. Munoz Munoz, G. Guevara-Carrion, M. Llano-Restrepo and J. Vrabec:
Lennard-Jones force field parameters for cyclic alkanes from cyclopropane to cyclohexane
,
Fluid Phase Equilibria 404: 150-160 (2015).

Y. M. Munoz Munoz, J. Vrabec and 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 and 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 and 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 and 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 and 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 and 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 and 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 and 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 and 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 and 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 and 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 and 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 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).

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).

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).

A. Lotfi, J. Vrabec and 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 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).

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).

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).

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).

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).

D. Gorenflo, E. Baumhögger, G. Herres and 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 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).

G. Rutkai, M. Thol, R. Lustig, R. Span and 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 and 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 and 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 and 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 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).

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).

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).

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).

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).

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 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).

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).

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).

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 (2013).

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).

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).

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).

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).

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).

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).

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).

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).

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

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).

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).

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).

D. Gorenflo, E. Baumhögger, T. Windmann and 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 and 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 and 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).

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).

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).

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).

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.

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).

C.-M. Hsieh, S. Wang, S.-T. Lin and 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 and 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 and 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 and J. Vrabec:
ms2: A Molecular Simulation Tool for Thermodynamic Properties,
Computer Physics Communications 182: 2350-2367 (2011).

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).

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).

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).

D. Gorenflo, E. Baumhögger, T. Windmann and 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 and 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 and D. Kenning:
H2 Pool Boiling,
VDI-Heat Atlas: 757-792 (2010).

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).

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).

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).

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).

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).

J. Vrabec, E. Baumhögger, A. Elsner, M. Horsch, Z. Liu, S. Miroshnichenko, A. Nazdrajic and 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 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.

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).

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).

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

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 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 and 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 and 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 and 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 and D. Reith:
Assessment of numerical optimization algorithms for the development of molecular models,
Computer Physics Communications 181: 887-905 (2010) .

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).

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).

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).

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).

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).

M. Horsch and 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 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).

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).

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).

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).

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).

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).

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).

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