Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Yow-Lin Huang"'
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:
AIChE Journal. 57:1043-1060
Vapor―liquid equilibria (VLE) of nine binary mixtures containing hydrogen chloride or phosgene in the solvents benzene, chlorobenzene, ortho-dichlorobenzene, and toluene as well as the mixture hydrogen chloride + phosgene are predicted by molecular
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ff857070026ea0fa18a0c7d452914c80
https://doi.org/10.1002/aic.12329
https://doi.org/10.1002/aic.12329
Publikováno v:
Fluid Phase Equilibria. 287:62-69
A set of molecular models for 78 pure substances from prior work is taken as a basis for systematically studying vapor–liquid equilibria (VLE) of ternary systems. All 33 ternary mixtures of these 78 components for which experimental VLE data are av
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f916f0c2e747e891e238ac10988d0552
https://doi.org/10.1016/j.fluid.2009.09.016
https://doi.org/10.1016/j.fluid.2009.09.016
Publikováno v:
International Journal of Thermophysics. 30:1791-1810
A set of molecular models from prior work for 78 pure substances is taken as a basis for systematically studying the temperature dependence of the Henry’s law constant in pure solvents. All 95 binary mixtures that can be formed out of these 78 comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2ab2220d6209e3c47c82bc76f1b2b6a1
https://doi.org/10.1007/s10765-009-0684-1
https://doi.org/10.1007/s10765-009-0684-1
Molecular models for 267 binary mixtures validated by vapor–liquid equilibria: A systematic approach
Publikováno v:
Fluid Phase Equilibria. 279:120-135
By assessing a large number of binary systems, it is shown that molecular modeling is a reliable and robust route to vapor–liquid equilibria (VLE) of mixtures. A set of simple molecular models for 78 pure substances from prior work is taken to syst
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fcefe6d9b3f85e8c5f63e559593221f0
https://doi.org/10.1016/j.fluid.2009.02.017
https://doi.org/10.1016/j.fluid.2009.02.017
Publikováno v:
Fluid Phase Equilibria. 260:177-182
A new molecular model for 1,1,1,2,3,3,3-heptafluoropropane (R227ea) was developed on the basis of quantum chemical calculations and optimized using experimental vapor pressure and bubble density data. In combination with an existing model for ethanol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ba433f33faafd6977715f5e4d5982357
https://doi.org/10.1016/j.fluid.2007.05.011
https://doi.org/10.1016/j.fluid.2007.05.011
Autor:
Hans Hasse, Gabriela Guevara-Carrion, Yow-Lin Huang, Stefan Eckelsbach, Jadran Vrabec, Cemal Engin, Thorsten Merker, Martin Bernreuther
Publikováno v:
High Performance Computing in Science and Engineering '11 ISBN: 9783642238680
High Performance Computing in Science and Engineering
High Performance Computing in Science and Engineering
Six new rigid models for Hydrogen chloride, Phosgene, Toluene, Benzene, Chlorobenzene and Ortho-Dichlorobenzene, that are based on quantum chemical calculations, are presented. Only the parameters of the dispersive and repulsive interactions are fitt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe5b9d4772706718129af90a199a704f
https://doi.org/10.1007/978-3-642-23869-7_41
https://doi.org/10.1007/978-3-642-23869-7_41
Autor:
Martin Horsch, Jadran Vrabec, Thorsten Merker, Hans Hasse, Yow-Lin Huang, Martina Heitzig, Thorsten Schnabel
Publikováno v:
High Performance Computing in Science and Engineering '09 ISBN: 9783642046643
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. A broad study on fluid mixtures [1] recently showed that among the variety of combination rules that were proposed in the past, none is clearly superio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca25c339e2a9cea2bf7e6e982f8aa34c
https://doi.org/10.1007/978-3-642-04665-0_33
https://doi.org/10.1007/978-3-642-04665-0_33
Publikováno v:
AIChE Journal; Apr2011, Vol. 57 Issue 4, p1043-1060, 18p, 5 Charts, 23 Graphs