Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Stephan Werth"'
The authors regret that at typesetting stage, additional ‘1’ digits were mistakenly introduced into the tables, leading to an incorrect reproduction of numerical data. Corrected versions of the tables are included here; the affected values, which
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a674a191912ecb36be83cfc498791e95
https://doi.org/10.31219/osf.io/b6qgt
https://doi.org/10.31219/osf.io/b6qgt
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:
Fluid Phase Equilibria. 442:44-52
The validity of the CO 2 -N 2 O analogy concerning the Henry's law constant is investigated by molecular simulation of the solvents water, ethanol, as well as their mixtures. Molecular models for carbon dioxide (CO 2 ) and for the solvents water and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c57472f8b53532267037df313b42ebf
https://doi.org/10.1016/j.fluid.2017.03.007
https://doi.org/10.1016/j.fluid.2017.03.007
Publikováno v:
Journal of Molecular Liquids. 235:126-134
Molecular models of real fluids are validated by comparing the vapour-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites, includin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::819d08e5946b97dfd485b6837d1fd62b
https://doi.org/10.1016/j.molliq.2016.12.062
https://doi.org/10.1016/j.molliq.2016.12.062
Publikováno v:
Fluid Phase Equilibria. 427:476-487
Data on the interfacial tension and adsorption are reported for the binary mixture of ethanol + carbon dioxide (CO2) as well as for pure ethanol. The data are obtained from experiments, molecular dynamics (MD) simulations, and density gradient theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::75f33c9c332c4f05ddb7ec93eb9a2e4a
https://doi.org/10.1016/j.fluid.2016.08.007
https://doi.org/10.1016/j.fluid.2016.08.007
Publikováno v:
Fluid Phase Equilibria. 427:219-230
Interfacial and bulk properties of vapor-liquid equilibria (VLE) in systems containing toluene, hydrogen chloride (HCl), and carbon dioxide (CO 2 ) are studied by molecular dynamics simulations and density gradient theory + PC-SAFT. The pure componen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::af93d0399555cbfdf7d8e290bfe43639
https://doi.org/10.1016/j.fluid.2016.07.016
https://doi.org/10.1016/j.fluid.2016.07.016
Publikováno v:
Molecular Physics. 113:3750-3756
A slab-based long-range correction for dipolar interactions in molecular dynamics simulation of systems with a planar geometry is presented and applied to simulate vapour–liquid interfaces. The present approach is validated with respect to the satu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c052aba46e4f0e1bafb9cbd2df3b4091
https://doi.org/10.1080/00268976.2015.1061151
https://doi.org/10.1080/00268976.2015.1061151
Publikováno v:
Fluid Phase Equilibria. 392:12-18
The surface tension is determined by molecular dynamics simulation for the class of fluid models containing two Lennard-Jones centers and a point quadrupole (2CLJQ). The simulations are carried out with a long range correction for elongated molecules
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f1b4aa2bb6aabef03a0410b345f49833
https://doi.org/10.1016/j.fluid.2015.02.003
https://doi.org/10.1016/j.fluid.2015.02.003
Publikováno v:
The Journal of endocrinology. 235(3)
Aldosterone has been identified as an important factor in obesity-associated hypertension. Here, we investigated whether sphingosine-1-phosphate (S1P), which has previously been linked to obesity, increases aldosterone release. S1P-induced aldosteron
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ab1cd21c191f1662756f72ef5c819f1
https://pubmed.ncbi.nlm.nih.gov/28970286
https://pubmed.ncbi.nlm.nih.gov/28970286
Autor:
Hans Hasse, Wolfgang Eckhardt, Colin W. Glass, Hans-Joachim Bungartz, Jadran Vrabec, Martin Bernreuther, Stephan Werth, Christoph Niethammer, Martin Horsch, Stefan Becker, Alexander Heinecke, Martin Buchholz
Publikováno v:
Journal of Chemical Theory and Computation. 10:4455-4464
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and currently holds the world record for the largest molecular simulation with o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7604ec41ad1e64f0b2ea894f2e525f0
https://doi.org/10.1021/ct500169q
https://doi.org/10.1021/ct500169q