Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures
| dc.contributor.author | Janzen, Tatjana | |
| dc.contributor.author | Fingerhut, Robin | |
| dc.contributor.author | Heinen, Matthias | |
| dc.contributor.author | Köster, Andreas | |
| dc.contributor.author | Muñoz-Muñoz, Y. Mauricio | |
| dc.contributor.author | Vrabec, Jadran | |
| dc.date.accessioned | 2020-04-27T15:47:00Z | |
| dc.date.available | 2020-04-27T15:47:00Z | |
| dc.date.issued | 2019-06-08 | |
| dc.description.abstract | To gain physical insight into the behavior of fluids on a microscopic level as well as to broaden the data base for thermophysical properties especially for mixtures, molecular modeling and simulation is utilized in this work. Various methods and applications are discussed, including a procedure for the development of new force field models. The evaporation of liquid nitrogen into a supercritical hydrogen atmosphere is presented as an example for large scale molecular dynamics simulation. System-size dependence and scaling behavior are discussed in the context of Kirkwood-Buff integration. Further, results for thermophysical mixture properties are presented, i.e. the Henry’s law constant of aqueous systems and diffusion coefficients of a ternary mixture. | en |
| dc.identifier.isbn | 978-3-030-13325-2 | |
| dc.identifier.isbn | 978-3-030-13324-5 | |
| dc.identifier.uri | https://depositonce.tu-berlin.de/handle/11303/11030 | |
| dc.identifier.uri | http://dx.doi.org/10.14279/depositonce-9918 | |
| dc.language.iso | en | en |
| dc.relation.ispartof | 10.14279/depositonce-17521 | |
| dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | en |
| dc.subject.ddc | 541 Physikalische Chemie | de |
| dc.subject.other | molecular dynamics | en |
| dc.subject.other | molecular modeling | en |
| dc.subject.other | simulation | en |
| dc.subject.other | fluid | en |
| dc.subject.other | Henry’s law | en |
| dc.subject.other | Kirkwood-Buff integration | en |
| dc.title | Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures | en |
| dc.type | Conference Object | en |
| dc.type.version | acceptedVersion | en |
| dcterms.bibliographicCitation.doi | 10.1007/978-3-030-13325-2_29 | en |
| dcterms.bibliographicCitation.editor | Nagel, Wolfgang E. | |
| dcterms.bibliographicCitation.editor | Kröner, Dietmar H. | |
| dcterms.bibliographicCitation.editor | Resch, Michael M. | |
| dcterms.bibliographicCitation.originalpublishername | Springer | en |
| dcterms.bibliographicCitation.originalpublisherplace | Cham | en |
| dcterms.bibliographicCitation.pageend | 474 | en |
| dcterms.bibliographicCitation.pagestart | 457 | en |
| dcterms.bibliographicCitation.proceedingstitle | High Performance Computing in Science and Engineering ' 18 | en |
| tub.accessrights.dnb | domain | * |
| tub.affiliation | Fak. 3 Prozesswissenschaften::Inst. Prozess- und Verfahrenstechnik::FG Thermodynamik und Thermische Verfahrenstechnik | de |
| tub.affiliation.faculty | Fak. 3 Prozesswissenschaften | de |
| tub.affiliation.group | FG Thermodynamik und Thermische Verfahrenstechnik | de |
| tub.affiliation.institute | Inst. Prozess- und Verfahrenstechnik | de |
| tub.publisher.universityorinstitution | Technische Universität Berlin | en |