Publications

A. Paul, E. Baumhögger, A. Elsner, M. Reineke, C. Hueppe, R. Stamminger, H. Hoelscher, H. Wagner, U. Gries, W. Becker and J. Vrabec:
Impact of aging on the energy efficiency of household refrigerating appliances
Applied Thermal Engineering (2021).
DOI: 10.1016/j.applthermaleng.2021.117992

T. Neumann, E. Baumhögger, R. Span, J. Vrabec and M. Thol:
Thermodynamic Properties of Methyl Diethanolamine
International Journal of Thermophysics (2021).
DOI: 10.1007/s10765-021-02933-7

K. Gao, A. Köster, M. Thol, J. Wu and E.W. Lemmon:
Equations of State for the Thermodynamic Properties of n-Perfluorobutane, n-Perfluoropentane, and n-Perfluorohexane
Industrial & Engineering Chemistry Research Article ASAP
DOI: 10.1021/acs.iecr.1c02969

W.K. Abbas and J. Vrabec:
Cascaded dual-loop organic Rankine cycle with alkanes and low global warming potential refrigerants as working fluids
Energy Conversion and Management 249: 114843 (2021).
DOI: 10.1016/j.enconman.2021.114843

L. Claes, R.S. Chatwell, E. Baumhögger, T. Hetkämper, H. Zeipert, J. Vrabec and B. Henning:
Measurement procedure for acoustic absorption and bulk viscosity of liquids
Measurement (2021)
DOI: 10.1016/j.measurement.2021.109919

C. Hueppe, J. Geppert, J. Moenninghoff-Juessen, L. Wolff, R. Stamminger, A. Paul, A. Elsner, J. Vrabec, H. Wagner, H. Hoelscher, W. Becker, U. Gries and A. Freiberger:
Investigating the real life energy consumption of refrigeration appliances in Germany: Are present policies sufficient?
Energy Policy Volume 155: 112275 (2021)
DOI: 10.1016/j.enpol.2021.112275

W.K. Abbas, M. Linnemann, E. Baumhögger and J. Vrabec:
Experimental study of two cascaded organic Rankine cycles with varying working fluids
Energy Conversion and Management 230: 113818 (2021)
DOI: 10.1016/j.enconman.2020.113818

A. Paul, E. Baumhögger, A. Elsner, L. Moczarski, M. Reineke, G. Sonnenrein, C. Hueppe, R. Stamminger, H. Hoelscher, H. Wagner, U. Griese, A. Freiberger, W. Becker and J. Vrabec:
Determining the heat flow through the cabinet walls of household refrigerating appliances
International Journal of Refrigeration 121: 235-242 (2021)
DOI: 10.1016/j.ijrefrig.2020.10.007

A. Entezari-Zarandi, D. Azizi, P.A. Nikolaychuk, F. Larachi and L.-C. Pasquier:
Selective Recovery of Molybdenum over Rhenium from Molybdenite Flue Dust Leaching Solution Using PC88A Extractant
Metals 10(11): 1423 (2020).
DOI: 10.3390/met10111423

G. Sonnenrein, E. Baumhögger, A. Elsner, A. Morbach, M. Neukötter, A. Paul and J. Vrabec:
Improving the performance of household refrigerating appliances through the integration of phase change materials in the context of the new global refrigerator standard IEC 62552:2015
International Journal of Refrigeration 119: 448-456 (2020).
DOI: 10.1016/j.ijrefrig.2020.07.025

L. Claes, E. Baumhögger, T. Rüther, .J. Gierse, T. Tröster and B. Henning:
Reduction of systematic measurement deviation in acoustic absorption measurement systems
Fortschritte der Akustik - DAGA 2020: 1077-1080 (2020).

M.A. Javed, M. Rüther, E. Baumhögger and J. Vrabec:
Density and Thermodynamic Speed of Sound of Liquid Vinyl Chloride
Journal of Chemical and Engineering Data 65(5): 2495–2504 (2020).
DOI: 10.1021/acs.jced.9b01133

M. Linnemann, P.A. Nikolaychuk, Y.M. Muñoz-Muñoz, E. Baumhögger and 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).
DOI: 10.1021/acs.jced.9b00565

L. Claes, S. Johannesmann, E. Baumhögger and B. Henning:
Quantification of frequency-dependent absorption phenomena.
Proceedings of Meetings on Acoustics 38: 055002 (2019).
DOI: 10.1121/2.0001043

M.A. Javed, E. Baumhögger and J. Vrabec:
Thermodynamic speed of sound of xenon
The Journal of Chemical Thermodynamics 141: 105933 (2019).
DOI: 10.1016/j.jct.2019.105933

L. Claes, L.M. Hülskämper, E. Baumhögger, N. Feldmann, R.S. Chatwell, J. Vrabec and B. Henning:
Acoustic absorption measurement for the determination of the volume viscosity of pure fluids
Technisches Messen 86(S1): S2–S6 (2019).
DOI 10.1515/teme-2019-0038

M. Thol, M.A. Javed, E. Baumhögger, R. Span and J. Vrabec:
Thermodynamic properties of Dodecamethylpentasiloxane, Tetradecamethylhexasiloxane, and Decamethylcyclopentasiloxane
Industrial & Engineering Chemistry Research 58 (22), 9617-9635 (2019).
DOI: 10.1021/acs.iecr.9b00608

M.A. Javed, E. Baumhögger and J. Vrabec:
Thermodynamic speed of sound data for liquid and supercritical alcohols
Journal of Chemical & Engineering Data 64: 1035-1044 (2019).
DOI: 10.1021/acs.jced.8b00938

C.F. Pantoja, Y.M. Muñoz-Muñoz, L. Guastar, J. Vrabec and 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).

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, in press (2018).

F.H. Dubberke, M. Linnemann, W.K. Abbas, E. Baumhögger, K.-P. Priebe, M. Roedder, M. Neef and 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 and 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 and J. Vrabec:
Liquid state isomorphism, Rosenfeld-Tarazona temperature scaling and Riemannian thermodynamic geometry
Physical Review E 97: 052149 (2018).

A. Köster, M. Thol and 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 and 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 and 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 and 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. Horsch, H. Hasse and J. Vrabec :
ms2: A molecular simulation tool for thermodynamic properties, release 3.0
Computer Physics Communications 221: 343-351 (2017).

A. Köster, P. Mausbach and 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 and 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 and 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 and 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. Munoz-Munoz, E. Baumhögger and 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 and 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 and 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 and 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 and 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. Munoz-Munoz, C-M. Hsieh and 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 and 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 and T.D. Kuhne:
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 and 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 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).