Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Thorsten Merker"'
Publikováno v:
AIChE Journal. 59:2236-2250
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::96d5f66bb2a85dd66ec43b0f4b607870
https://doi.org/10.1002/aic.13986
https://doi.org/10.1002/aic.13986
Publikováno v:
The Journal of Chemical Thermodynamics. 49:114-118
Henry’s law constant data of carbon dioxide and of oxygen in liquid cyclohexanol are determined at temperatures between (303 and 392) K by means of a precise experimental high-pressure view-cell technique with a synthetic method. Furthermore, molec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7bb297451ecf270a9b30f9b2824e377f
https://doi.org/10.1016/j.jct.2012.01.017
https://doi.org/10.1016/j.jct.2012.01.017
Publikováno v:
Industrial & Engineering Chemistry Research. 51:7428-7440
Mixtures containing ethylene oxide are technically highly relevant but hazardous so that typically only few reliable experimental data are available. They are therefore interesting candidates for the application of molecular modeling and simulation t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::254f67f45744ea9b3ed213518d120202
https://doi.org/10.1021/ie300248z
https://doi.org/10.1021/ie300248z
Publikováno v:
Fluid Phase Equilibria. 315:77-83
Molecular simulation data on the vapor–liquid equilibrium and the Henry's law constant of carbon dioxide in mixtures of cyclohexane + cyclohexanone are presented. The agreement between simulation results and the available experimental data is good.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::52bdc29e9e3b5fb86441314058079683
https://doi.org/10.1016/j.fluid.2011.11.003
https://doi.org/10.1016/j.fluid.2011.11.003
Publikováno v:
Soft Materials. 10:3-25
Molecular models for applications in engineering were parameterized using a strategy based on quantum mechanical (QM) ab initio calculations and thermodynamic data. A new procedure for adjusting such molecular models to thermodynamic data via reduced
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fd83171dcc8223f9b7ab2bc39655975b
https://doi.org/10.1080/1539445x.2011.599695
https://doi.org/10.1080/1539445x.2011.599695
ms2: Ein Werkzeug zur Berechnung thermodynamischer Stoffeigenschaften mittels molekularer Simulation
Autor:
Gabriela Guevara-Carrion, Sergey V. Lishchuk, Bernhard Eckl, Hans Hasse, Colin W. Glass, Stephan Deublein, Jadran Vrabec, Jürgen Stoll, Thorsten Merker, Martin Bernreuther
Publikováno v:
Chemie Ingenieur Technik. 84:114-120
This work presents the molecular simulation program ms2 that is designed for the calculation of thermodynamic properties of fluids in equilibrium. With ms2, thermodynamic properties can be calculated for pure fluids and mixtures that consist of small
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::db2848e0ace64b3a034062c7496da4e7
https://doi.org/10.1002/cite.201100079
https://doi.org/10.1002/cite.201100079
Autor:
Stephan Deublein, Jürgen Stoll, Sergey V. Lishchuk, Colin W. Glass, Gabriela Guevara-Carrion, Bernhard Eckl, Thorsten Merker, Hans Hasse, Jadran Vrabec, Martin Bernreuther
Publikováno v:
Computer Physics Communications. 182:2350-2367
This work presents the molecular simulation program ms2 that is designed for the calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small electro-neutral molecules. ms2 features the two main molecular simulation techn
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e7a68ae742ad4701fc8807e7cdc654ea
https://doi.org/10.1016/j.cpc.2011.04.026
https://doi.org/10.1016/j.cpc.2011.04.026
Publikováno v:
Journal of Chemical & Engineering Data. 56:2477-2481
Experimental results are presented for the pressure above liquid mixtures of carbon dioxide and cyclohexane + cyclohexanone. The experiments were performed at a preset temperature and liquid phase composition by means of a precise high-pressure view-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::625e668b3e44a6193877ff4b84e8bfe1
https://doi.org/10.1021/je101342q
https://doi.org/10.1021/je101342q
Publikováno v:
Molecular Physics. 109:619-624
The influence of the intramolecular degrees of freedom on the vapour–liquid equilibrium properties of ammonia is studied for vapour pressure, saturated densities and enthalpy of vaporization. Molecular force fields with and without intramolecular d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b763e1f733b52376a1b1ec05413e7b92
https://doi.org/10.1080/00268976.2010.542894
https://doi.org/10.1080/00268976.2010.542894
Publikováno v:
Applied Catalysis A: General. 355:42-49
Manganese-based octahedral molecular sieves of the type K-OMS-2 (cryptomelane structure) with different morphologies and specific surface areas in the range of 20–135 m2 g−1 were prepared via synproportionation of KMnO4 and Mn2+ salts, either in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6a1624f1df646366565b0d6fad048cf3
https://doi.org/10.1016/j.apcata.2008.11.014
https://doi.org/10.1016/j.apcata.2008.11.014