Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Thorsten Köddermann"'
Publikováno v:
Journal of Chemical & Engineering Data. 65:1117-1123
Knowledge of the thermodynamic properties of fluids and their mixtures is fundamental to the design of industrial processes. In the field of tertiary oil and gas production, significant experimental effort to identify properties of compressed gas mix
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::928039cc2f787880a3924be0c1d085b5
https://doi.org/10.1021/acs.jced.9b00503
https://doi.org/10.1021/acs.jced.9b00503
Autor:
Martin Horsch, Hans-Joachim Bungartz, Mandes Schönherr, René Hamburger, Jadran Vrabec, Jürgen Gmehling, Philip Jäger, Wilfried Cordes, Amer Wafai, Hans Hasse, Martin Bernreuther, Shiang-Tai Lin, Colin W. Glass, Michael Schappals, Wei Lin Chen, Andreas Köster, Nikola Tchipev, Martin R. Schenk, Jürgen Rarey, Gábor Rutkai, Dirk Reith, Sandra Knauer, Robin Fingerhut, Katrin Stöbener, Philipp Neumann, Manfred Heilig, Andre Schedemann, Thorsten Köddermann, Steffen Seckler, Chieh Ming Hsieh, Kai Langenbach, Peter Klein, Simon Stephan, Stephan Werth, Marco Hülsmann, Matthias Heinen
Publikováno v:
Chemie Ingenieur Technik. 90:295-306
Der vorliegende Ubersichtsartikel berichtet uber Fortschritte in der molekularen Modellierung und Simulation mittels massiv-paralleler Hoch- und Hochstleistungsrechner (HPC). Im SkaSim-Projekt arbeiteten dazu Partner aus der HPC-Community mit Anwende
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a1b15cf579c760c4ba6762fab0ac828d
https://doi.org/10.1002/cite.201700113
https://doi.org/10.1002/cite.201700113
Publikováno v:
Journal of Chemical & Engineering Data. 62:2234-2243
Experimental data on the interfacial tension of ionic liquids in CO2 and CH4 atmospheres at elevated pressures (up to 20 MPa and 353 K) are presented and discussed. In addition, molecular modeling is utilized to describe the thermophysical properties
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9907280aefb3f89365f59b1be019fd40
https://doi.org/10.1021/acs.jced.6b00751
https://doi.org/10.1021/acs.jced.6b00751
Autor:
Marco Hülsmann, Dirk Reith, Roman Elfgen, Thorsten Köddermann, Karl N. Kirschner, Andreas Krämer
Publikováno v:
The European Physical Journal Special Topics. 225:1391-1409
Molecular simulations are an important tool in the study of aqueous salt solutions. To predict the physical properties accurately and reliably, the molecular models must be tailored to reproduce experimental data. In this work, a combination of recen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2485b4e0a362bdec84966dc87e951329
https://doi.org/10.1140/epjst/e2016-60112-7
https://doi.org/10.1140/epjst/e2016-60112-7
Autor:
Martin R. Schenk, Karl N. Kirschner, Thorsten Köddermann, Marco Hülsmann, Dirk Reith, Andreas Krämer
Publikováno v:
Scientific Computing and Algorithms in Industrial Simulations ISBN: 9783319624570
Scientific Computing and Algorithms in Industrial Simulations
Scientific Computing and Algorithms in Industrial Simulations
Ionic liquids are highly relevant for industrial applications as they stand out due to their special chemical and physical features, e.g. low vapor pressure, low melting point or extraordinary solution properties. The goal of this work is to study th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e422dcaa444b11efe98a8c997e64e660
https://doi.org/10.1007/978-3-319-62458-7_14
https://doi.org/10.1007/978-3-319-62458-7_14
Publikováno v:
Computational and Theoretical Chemistry. 1021:240-248
We have studied the structure and stability of H 3 O + (H 2 O) 8 clusters using a combination of molecular dynamics sampling and high-level ab initio calculations. 20 distinct oxygen frameworks are found within 2 kcal/mol of the electronic or standar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5eb20bab06fc295af42d8312992e2c20
https://doi.org/10.1016/j.comptc.2013.07.039
https://doi.org/10.1016/j.comptc.2013.07.039
Publikováno v:
ChemPhysChem. 14:3368-3374
In this contribution, we present two new united-atom force fields (UA-FFs) for 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [C(n)MIM][NTf(2)] (n=1, 2, 4, 6, 8) ionic liquids (ILs). One is parametrized manually, and the other is devel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aeaa5ceb402931f3c5c4a3762417b895
https://doi.org/10.1002/cphc.201300486
https://doi.org/10.1002/cphc.201300486
Publikováno v:
Fluid Phase Equilibria. 310:25-31
In the framework of the Industrial Fluid Properties Simulation Challenge 2010, liquid–liquid equilibria of dipropylene glycol dimethyl ether and water are determined by molecular dynamics simulation. A new force field for the ether was developed an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::410dc5c7fe7da61b75c6ce1b27e2c949
https://doi.org/10.1016/j.fluid.2011.07.015
https://doi.org/10.1016/j.fluid.2011.07.015
Publikováno v:
ChemPhysChem. 9:1851-1858
Stokes-Einstein (SE) and Stokes-Einstein-Debye (SED) relations in the neat ionic liquid (IL) [C(2)mim][NTf(2)] and IL/chloroform mixtures are studied by means of molecular dynamics (MD) simulations. For this purpose, we simulate the translational dif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::274aba177551d9cad7a57b0167433fdf
https://doi.org/10.1002/cphc.200800102
https://doi.org/10.1002/cphc.200800102
Publikováno v:
Zeitschrift für Physikalische Chemie. 220:1361-1376
With a combination of FTIR and ab initio calculations we studied the structure of water molecules confined in ionic liquids (ILs). Most of the single water molecules are H-bonded in double donor (DD) configurations either to one anion or to two anion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e94b80e0fa3f3e960df2c0d4cb03b7d2
https://doi.org/10.1524/zpch.2006.220.10.1361
https://doi.org/10.1524/zpch.2006.220.10.1361