Veröffentlichungen

  • G. Moretto, N. Schnell, J. Frey, Y. Karakaya, A. Amstutz, M. Diehl, T. Kasper, C. Onder:
    Fast model-based calibration of multiple injections for a CI engine using nonlinear optimal control
    Control Engineering Practice 145 (2024).
    DOI: 10.1016/j.conengprac.2024.105848

  • Y. Karakaya, H. Somnitz, A. Hermsen, M. Gonchikzhapov, T. Kasper:
    Revisiting the initial reaction rates for TMS combustion and a new evidence for metastable silica nanoparticles in the gas-phase synthesis
    Applications in Energy and Combustion Science 14 (2023).
    DOI: 10.1016/j.jaecs.2023.100152

  • M. Gonchikzhapov, T. Kasper:
    Thermal and chemical structure of ethanol and 2-ethylhexanoic acid/ethanol SpraySyn flames
    Energy and Combustion Science 15 (2023).
    DOI: 10.1016/j.jaecs.2023.100174

  • Thermal conductivity of solid paraffins and several n-docosane compounds with graphite
    A. Paul, E. Baumhögger, M.-O. Dewerth, I.H. Dindar, G. Sonnenrein, J. Vrabec
    Journal of Thermal Analysis and Calorimetry (2023).
    DOI: 10.1007/s10973-023-12107-2
     
  • A. Paul, E. Baumhögger, A. Elsner, M. Reineke, T. Kasper, D. Schumacher, J. Vrabec, C. Hüppe, R. Stamminger, H. Hölscher, R. Stoll, H. Wagner, U. Gries, W. Becker
    Alterungsmechanismen von Haushaltskältegeräten
    Deutscher Kälte‐ und Klimatechnischer Verein e.V. (2023).
     
  • B. Betken, R. Beckmüller, M. Ali Javed, E. Baumhögger, R. Span, J. Vrabec, M. Thol:
    Thermodynamic Properties for 1-Hexene – Measurements and Modeling
    The Journal of Chemical Thermodynamics (2022).
    DOI:10.1016/j.jct.2022.106881
  • 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 (2021).
    DOI: 10.1021/acs.iecr.1c02969
  • 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).
  • 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).
  • D. Gorenflo and 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 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.
  • T. Schnabel, B. Eckl, Y.-L. Huang, J. Vrabec and H. Hasse:
    Molecular Modeling of Hydrogen Bonding Fluids: Formic Acid and Ethanol + R227ea,
    in W. E. Nagel, D. Kroner, and M. Resch (Eds.):
    High Performance Computing in Science and Engineering '07, p. 573-585, Springer, Berlin (2008).
  • G. Guevara-Carrion, C. Nieto-Draghi, J. Vrabec and H. Hasse:
    Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and their Mixture,
    The Journal of Physical Chemistry B 112: 16664-16674 (2008).
  • U. Buchhauser, J. Vrabec, M. Faulstich and R. Meyer-Pittroff:
    CO2 Recovery: Improved Performance with a Newly Developed System,
    MBAA Technical Quarterly 45: 84-89 (2008).
  • B. Eckl, J. Vrabec and H. Hasse:
    Set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data,
    The Journal of Physical Chemistry B 112: 12710-12721 (2008).
  • T. Merker, J. Vrabec and H. Hasse:
    Comment on "An optimized potential for carbon dioxide" [J. Chem. Phys. 122, 214507 (2005)],
    The Journal of Chemical Physics 129: 087101 (2008).
  • M. Horsch, J. Vrabec and H. Hasse:
    Molecular Dynamics Based Analysis of Nucleation and Surface Energy of Droplets in Supersaturated Vapors of Methane and Ethane,
    Proceedings of the ASME Micro/Nanoscale Heat Transfer International Conference 2008, A and B: 185-186 (2008).
  • M. Horsch, J, Vrabec and H. Hasse:
    Modification of the classical nucleation theory based on molecular simulation data for surface tension, critical nucleus size, and nucleation rate,
    Physical Review E 78: 011603 (2008).
  • M. Horsch, J, Vrabec, M. Bernreuther, S. Grottel, G. Reina, A. Wix, K. Schaber and H. Hasse:
    Homogeneous nucleation in supersaturated vapors of methane, ethane, and carbon dioxide predicted by brute force molecular dynamics,
    The Journal of Chemical Physics 128: 164510 (2008).
  • B. Eckl, J. Vrabec and H. Hasse:
    An optimized molecular model for ammonia,
    Molecular Physics 106: 1039-1046 (2008).
  • B. Eckl, J. Vrabec and H. Hasse:
    On the Application of Force Fields for Predicting a Wide Variety of Properties: Ethylene Oxide as an Example,
    Fluid Phase Equilibria 274: 16-26 (2008).
  • B. Eckl, J. Vrabec and H. Hasse:
    Molekulare Modellierung und Simulation für das Prozessdesign,
    Chemie Ingenieur Technik 80: 25-33 (2008). 
  • T. Schnabel, J. Vrabec and H. Hasse:
    Molecular Simulation Study of Hydrogen Bonding Mixtures and New Molecular Models for Mono- and Dimethylamine,
    Fluid Phase Equilibria 263: 144-159 (2008).
  • S. Grottel, G. Reina, J. Vrabec and T. Ertl:
    Visual Verification and Analysis of Cluster Detection for Molecular Dynamics,
    Proceedings of IEEE Visualization '07: 1624-1631 (2007).
  • J. Vrabec and J. Gross:
    Vapor-liquid equilibria simulation and an equation of state contribution for dipole-quadrupole interactions,
    Journal of Physical Chemistry B 112: 51-60 (2007).
  • T. Schnabel, A. Srivastava, J. Vrabec and H. Hasse:
    Hydrogen Bonding of Methanol in Supercritical CO2: Comparison between 1H-NMR Spectroscopic Data and Molecular Simulation Results,
    Journal of Physical Chemistry B 111: 9871-9878 (2007).
  • B. Eckl, Y.-L. Huang, J. Vrabec and H. Hasse:
    Vapor pressure of R227ea + Ethanol at 343.17 K by molecular simulation,
    Fluid Phase Equilibria 260: 177-182 (2007).
  • J. Vrabec, A. Kumar and H. Hasse:
    Joule-Thomson inversion curves of mixtures by molecular simulation in comparison to advanced equations of state: natural gas as an example,
    Fluid Phase Equilibria 258: 34-40 (2007).
  • T. Schnabel, J. Vrabec and 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 and H. Hasse:
    Molecular Model for Formic Acid adjusted to Vapor-Liquid Equilibria,
    Chemical Physics Letters 435: 268-272 (2007).
  • T. Schnabel, J. Vrabec and H. Hasse:
    Molecular Modeling of Hydrogen Bonding Fluids: Monomethyamine, Dimethylamine, and Water Revised,
    in W. E. Nagel, W. Jäger, and M. Resch (Eds.):
    High Performance Computing in Science and Engineering '06, p. 515-525, Springer, Berlin (2006).
  • G. A. Fernandez, J. Vrabec and H. Hasse:
    Transport Properties of Anisotropic Polar Fluids: 1. Quadrupolar Interaction,
    Fluid Phase Equilibria 249: 120-130 (2006).
  • G. A. Fernandez, J. Vrabec and H. Hasse:
    Transport Properties of Anisotropic Polar Fluids: 2. Dipolar Interaction,
    Fluid Phase Equilibria 249: 131-139 (2006).
  • G. A. Fernandez, J. Vrabec and H. Hasse:
    Shear Viscosity and Thermal Conductivity of Dipolar Real Fluids from Molecular Simulation,
    Cryogenics 46: 711-717 (2006).
  • J. Vrabec, G. K. Kedia, G. Fuchs and H. Hasse:
    Comprehensive study on vapour-liquid coexistence of the truncated and shifted Lennard-Jones fluid including planar and spherical interface properties,
    Molecular Physics 104: 1509-1527 (2006).
  • T. Schnabel, J. Vrabec and H. Hasse:
    Molecular Modeling of Hydrogen Bonding Fluids,
    in W. E. Nagel, W. Jäger, and M. Resch (Eds.):
    High Performance Computing in Science and Engineering '05, p. 319-328, Springer, Berlin (2005).
  • M. Bernreuther and J. Vrabec:
    Molecular simulation of fluids with short range potentials,
    in M. Resch, T., Bönisch, K., Benkert, T. Furui, Y. Seo (Eds.):
    High Performance Computing on Vector Systems: Proceedings of the High Performance Computing Center Stuttgart, p. 187-195, Springer, Berlin (2005).
  • J. Gross and J. Vrabec:
    An Equation of State Contribution for Polar Components: Dipolar Molecules,
    AIChE Journal 52: 1194-1204 (2006).
  • G. A. Fernandez, J. Vrabec and H. Hasse:
    Shear Viscosity and Thermal Conductivity of Quadrupolar Real Fluids from Molecular Simulation,
    Molecular Simulation 31: 787-793 (2005).
  • T. Schnabel, J. Vrabec and H. Hasse:
    Henry's Law Constants of Methane, Nitrogen, Oxygen and Carbon Dioxide in Ethanol from 273 to 498 K: Prediction from Molecular Simulation,
    Fluid Phase Equilibria 233: 134-143 (2005), 236: 272 (2005), and 239: 125-126 (2006)
  • A. Linhart, C.-C. Chen, J. Vrabec and H. Hasse:
    Thermal properties of the metastable supersaturated vapor of the Lennard-Jones fluid,
    The Journal of Chemical Physics 122: 144506 (2005).
  • G. A. Fernandez, J. Vrabec and H. Hasse:
    Self-Diffusion and Binary Maxwell-Stefan Diffusion Coefficients of Quadrupolar Real Fluids from Molecular Simulation,
    International Journal of Thermophysics 26: 1389-1407 (2005).
  • J. Vrabec, G. K. Kedia and H. Hasse:
    Prediction of Joule-Thomson inversion curves for pure fluids and one mixture by molecular simulation,
    Cryogenics 45: 253-258 (2005).
  • J. Vrabec, J. Stoll and H. Hasse:
    Molecular models of unlike interactions in fluid mixtures,
    Molecular Simulation 31: 215-221 (2005).
  • G. A. Fernandez, J. Vrabec and H. Hasse:
    A molecular simulation study of shear and bulk viscosity and thermal conductivity of simple real fluids,
    Fluid Phase Equilibria 221: 157-163 (2004).
  • J. Vrabec, J. Stoll and H. Hasse:
    Vorhersage thermophysikalischer Eigenschaften realer Fluide mit molekularen Modellen,
    Chemie Ingenieur Technik 76: 891-895 (2004).
  • G. A. Fernandez, J. Vrabec and H. Hasse:
    Self diffusion and binary Maxwell-Stefan diffusion in simple fluids with the Green-Kubo method,
    International Journal of Thermophysics 25: 175-186 (2004).
  • J. Stoll, J. Vrabec and H. Hasse:
    A set of molecular models for carbon monoxide and halogenated hydrocarbons,
    The Journal of Chemical Physics 119: 11396-11407 (2003).
  • J. Stoll, J. Vrabec and H. Hasse:
    Vapor-Liquid Equilibria of Mixtures Containing Nitrogen, Oxygen, Carbon Dioxide, and Ethane,
    AIChE Journal 49: 2187-2198 (2003).
  • J. Stoll, J. Vrabec and H. Hasse:
    Comprehensive study of the vapour-liquid equilibria of the two-centre Lennard-Jones plus point dipole fluid,
    Fluid Phase Equilibria 209: 29-53 (2003).
  • J. Vrabec and H. Hasse:
    Grand Equilibrium: vapour-liquid equilibria by a new molecular simulation method,
    Molecular Physics 100: 3375-3383 (2002).
  • J. Vrabec, M. Kettler and H. Hasse:
    Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion,
    Chemical Physics Letters 356: 431-436 (2002).
  • J. Vrabec, J. Stoll and H. Hasse:
    A set of molecular models for symmetric quadrupolar fluids,
    Journal of Physical Chemistry B 105: 12126-12133 (2001).
  • J. Stoll, J. Vrabec, H. Hasse and J. Fischer:
    Comprehensive study of the vapour-liquid equilibria of the two-centre Lennard-Jones plus point quadrupole fluid,
    Fluid Phase Equilibria 179: 339-362 (2001).
  • C. Kriebel, M. Mecke, J. Winkelmann, J. Vrabec and J. Fischer:
    An equation of state for dipolar two-center Lennard-Jones molecules and its application to refrigerants,
    Fluid Phase Equilibria 142: 15-32 (1998).
  • 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 and W. Wagner:
    An Accurate Van der Waals-Type Equation of State for the Lennard-Jones Fluid,
    International Journal of Thermophysics 17: 391-404 (1996) and 19: 1493 (1998).
  • J. Vrabec and J. Fischer:
    Berechnung von Dampf-Flüssigkeits-Phasengleichgewichten mittels molekularer Simulation,
    Chemie-Ingenieur-Technik 69: 1126-1129 (1997).
  • J. Vrabec and J. Fischer:
    Vapor-liquid equilibria of the ternary mixture CH4+C2H6+CO2 from molecular simulation,
    AIChE Journal 43: 212-217 (1997).
  • J. Vrabec and J. Fischer:
    Vapor-liquid equilibria of binary mixtures containing methane, ethane, and carbon dioxide from molecular simulation,
    International Journal of Thermophysics 17: 889-908 (1996).
  • J. Vrabec, A. Lotfi and J. Fischer:
    Vapour liquid equilibria of Lennard-Jones model mixtures from the NpT plus test particle method,
    Fluid Phase Equilibria 112: 173-197 (1995).
  • J. Vrabec and J. Fischer:
    Vapour liquid equilibria of mixtures from the NpT plus test particle method,
    Molecular Physics 85: 781-792 (1995).
  • J. Vrabec, A. Lotfi and J. Fischer:
    Recent vapour pressure equations for the Lennard-Jones fluid based on molecular simulations,
    Fluid Phase Equilibria 89: 383-385 (1993).
  • A. Lotfi, J. Vrabec and J. Fischer:
    Vapour liquid equilibria of the Lennard-Jones fluid from the NpT plus test particle method,
    Molecular Physics 76: 1319-1333 (1992).
  • A. Lotfi, J. Vrabec and J. Fischer:
    Orthobaric densities from simulations of the liquid vapour interface,
    Molecular Simulation 5: 233-243 (1990).