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Publikationen
Technische Universität Berlin
A. Paul, E. Baumhögger, A. Elsner, L. Moczarski, M. Reineke, G.
Sonnenrein, Ch. Hueppe, R. Stamminger, H. Hoelscher, H. Wagner, U.
Gries, A. Freiberger, W. Becker, J. Vrabec:
Determining the heat
flow through the cabinet walls of household refrigerating appliances
[1]
International Journal of Refrigeration 121: 235-242
(2021).
Z. Ható, J. Vrabec, T. Kristóf:
Molecular simulation study
of the curling behavior of the finite free-standing kaolinite layer,
[2]
Computational Materials Science 186: 110037
(2021).
G. Sonnenrein, E. Baumhögger, A. Elsner, A. Morbach, M.
Neukötter, A. Paul, 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 [3],
International Journal of
Refrigeration 119: 448-456 (2020).
P. Mausbach, R. Fingerhut, J. Vrabec:
Structure and
dynamics of the Lennard-Jones fcc-solid focusing on melting precursors
[4],
The Journal of Chemical Physics 153: 104506
(2020).
G. Guevara-Carrion, R. Fingerhut, J. Vrabec:
Fick Diffusion
Coefficient Matrix of a Quaternary Liquid Mixture by Molecular
Dynamics, [5]
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, [6]
Journal of Chemical and Engineering Data 65: 2495-2504
(2020).
G. Sadowski, J. Vrabec:
Special Issue Honoring Hans Hasse,
[7]
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,
[8]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,
[9]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,
[10]Journal of Chemical and Engineering Data 65: 1189-1196
(2020).
R. S. Chatwell, J. Vrabec:
Bulk viscosity of liquid noble
gases,
[11]The Journal of Chemical Physics 152: 094503
(2020).
R. Fingerhut, G. Herres, J. Vrabec:
Thermodynamic factor of
quaternary mixtures from Kirkwood-Buff integration,
[12]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,
[13]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, [14]
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, [15]
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, [16]
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, [17]
Journal of Computational Physics 402: 109077 (2020).
M. A. Javed, E. Baumhögger, J. Vrabec:
Thermodynamic speed of
sound of xenon [18],
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
[19],
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 [20],
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 [21],
The
International Journal of High Performance Computing Applications
33: 838–854 (2019).
M. Heinen, J. Vrabec:
Evaporation sampled by stationary
molecular dynamics simulation [22],
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
[23],
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 [24],
Scientific Reports 9: 8466
(2019).
M. Thol, M. A. Javed, E. Baumhögger, R. Span, J. Vrabec:
Thermodynamic Properties of Dodecamethylpentasiloxane,
Tetradecamethylhexasiloxane, and Decamethylcyclopentasiloxane [25],
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 [26],
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 [27],
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
[28]
Molecular Simulation 45: 806-814 (2019).
S. Shudler, J. Vrabec, F. Wolf
Understanding the Scalability
of Molecular Simulation Using Empirical Performance Modeling
[29]
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 [30]
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 [31]
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? [32]
Physical Chemistry Chemical
Physics 21: 2140-2152 (2019).
R.S. Chatwell, M. Heinen, J. Vrabec:
Diffusion limited
evaporation of a binary liquid film [33]
International
Journal of Heat and Mass Transfer 132: 1296-1305 (2019).
R. Fingerhut, J. Vrabec:
Kirkwood-Buff integration: A
promising route to entropic properties? [34]
Fluid Phase
Equilibria 485: 270-281 (2019).
T. Janzen, J. Vrabec:
Diffusion coefficients of a highly
non-ideal ternary liquid mixture: cyclohexane + toluene + methanol
[35]
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 [36]
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 [37]
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 [38]
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
[39]
Journal of Chemical Physics 149: 064504 (2018).
P. Mausbach, A. Köster, J. Vrabec:
Liquid state isomorphism,
Rosenfeld-Tarazona temperature scaling and Riemannian thermodynamic
geometry [40]
Physical Review E 97: 052149 (2018).
A. Köster, M. Thol, J. Vrabec:
Molecular models for the
hydrogen age: Hydrogen, nitrogen, oxygen, argon and water [41]
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
[42]
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 [43]
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 [44]
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 [45]
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 [46]
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 [47],
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 [48],
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 [49],
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 [50],
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? [51],
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 [52],
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 [53],
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 [54],
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 [55],
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 [56],
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 [57],
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 [58],
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 [59],
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
[60],
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 [61],
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 [62],
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 [63],
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 [64],
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 [65],
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 [66],
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 [67],
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 [68],
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
[69],
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 [70],
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 [71],
International Journal of Refrigeration
60: 166–173 (2015).
G. Rutkai, J. Vrabec:
Empirical fundamental equation of state
for phosgene based on molecular simulation data [72],
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 [73],
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 [74],
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 [75],
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
[76],
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 [77],
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" [78],
The Journal of Chemical
Physics 142: 107101 (2015).
R. Lustig, G. Rutkai, J. Vrabec:
Thermodynamic correlation of
molecular simulation data [79],
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 [80],
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 [81],
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 [82],
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 [83],
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 [84],
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 [85],
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 [86],
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
[87],
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
[88],
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 [89],
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 [90],
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 [91],
Computer
Physics Communications 185: 3302-3306 (2014).
A. Lotfi, J. Vrabec, J. Fischer:
Evaporation from a free
liquid surface [92],
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 [93],
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
[94],
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 [95],
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 [96],
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 [97],
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 [98],
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
[99],
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 [100],
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 [101],
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
[102],
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 [103],
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 [104],
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 [105],
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 [106],
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 [107],
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) [108],
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 [109],
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 [110],
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 [111],
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 [112],
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 [113],
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
[114],
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
[115],
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 [116],
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 [117],
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 [118],
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 [119],
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 [120],
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 [121],
Soft Materials 10:
81-105 (2012).
T. Merker, J. Vrabec, H. Hasse:
Engineering Molecular Models:
Efficient Parametrization Procedure and Cyclohexanol as Case Study
[122],
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 [123],
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 [124],
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 [125],
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 [126],
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 [127],
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 [128],
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 [129],
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 [130],
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 [131],
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 [132],
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 [133],
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 [134],
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 [135],
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
[136],
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 [137],
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 [138],
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 [139],
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 [140],
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 [141],
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 [142],
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 [143],
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 [144],
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 [145],
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 [146],
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 [147],
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 [148],
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
[149],
Langmuir 26: 10913-10917 (2010).
T. Merker, C. Engin, J. Vrabec, H. Hasse:
Molecular model for
carbon dioxide optimized to vapor-liquid equilibria [150],
The Journal of Chemical Physics 132: 234512 (2010).
G. Herres:
Rettung des Weltklimas durch Ölpflanzenanbau in
der Wüste [151],
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 [152],
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 [153],
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 [154],
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 [155],
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 [156],
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" [157],
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 [158],
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 [159],
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 [160],
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 [161],
International Journal of Thermophysics
30: 1791-1810 (2009).
M. Horsch, J. Vrabec:
Grand canonical steady-state simulation
of nucleation [162],
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 [163],
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 [164],
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 [165],
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
[166],
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 [167],
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 [168],
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 [169],
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).
103/Publikationen/Heat_flow_refr_appl_am.pdf
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103/Publikationen/Polymer_PCM_IEC_am.pdf
103/Publikationen/fcc_LJ_StructDyn.pdf
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f
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g103/Publikationen/Diffusion_in_Multi-Component_Liquids
g103/Publikationen/Experimental_Study_of_Phase_Change.p
df
g103/Publikationen/Octamethylcyclotetrasiloxane.pdf
g103/Publikationen/Fortissimo.pdf
g103/Publikationen/QC_water.pdf
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g103/Publikationen/binary_diffusion.pdf
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g103/Publikationen/manuscript.pdf
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g103/Publikationen/SoS_Method.pdf
g103/Publikationen/Comment_Surface.pdf
g103/Publikationen/FEOS_LJTS2-1.pdf
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g103/Publikationen/CO2_Ketones-2.pdf
g103/Publikationen/FEOS_LJTS_1.pdf
g103/Publikationen/eox_feos.pdf
g103/Publikationen/eox_feos.pdf
g103/Publikationen/paper_01.pdf
g103/Publikationen/UnlikeClathrate.pdf
g103/Publikationen/Manuscript-Hato.pdf
g103/Publikationen/SoS_NH3.pdf
g103/Publikationen/GCMC_MethaneClathrate.pdf
g103/Publikationen/ms2_2_0.pdf
g103/Publikationen/EvaporationLotfi.pdf
g103/Publikationen/COSMO-SAC-dsp.pdf
g103/Publikationen/MethaneClathrate_BinaryFactors.pdf
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g103/Publikationen/PREDICTION_METHODS_IJR-Version201114
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fg103/Publikationen/LAMO_2011.pdf
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fg103/Publikationen/2011-11CA-03-PART_Ib-EBULLICION_LIB
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