mycoreobjectrosdok_document_0000018946rosdok_document_0000018946rosdokdocumentrosdok_derivate_0000180113rosdok_derivate_00001801142023-08-08T12:45:04.396Z2022-03-10T15:15:55.780ZadministratoreditorSScpublished2rosdok_derivate_0000180113rosdok_derivate_0000180114truetruederivate_types:documentationDokumentationdocumentationwf_edit_data wf_register_dataderivate_types:dataDatendatawf_edit_data wf_register_datastate:publishedstate:publishedveröffentlichtpublishedrosdok/id000035371795358823Oau2022-03-112023-08-05T17:31:04ZrdaConverted from PICA to MODS using Pica2Mods XSLT Transformer 2.7 [SCM: "0c0e7a3c226a4a0cbcbec39b493c3c5257339ab8" "v2.7" "2023-08-04T00:00:00+0200"] with mode 'DEFAULT'.DatenpublikationForschungsdatenMD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies”[research data]The following data set includes the force field and parameter files as well as start configurations which were used to run molecular dynamics simulations with Gromacs 5.0.6. of the mixture of [TEA][OTf] with [TEA][OMs]. Furthermore, the calculated excess enthalpies as well as densities, potential energies and fractions of hydrogen bonds between the TEA-cation and the OTf-anion or OMs-anion are given.DietmarPaschekVerfasserInaut11503033790000-0002-0342-324XUniversity of Rostock, Institute of ChemistryBenjaminGolubVerfasserInaut0000-0003-4374-909XUniversity of Rostock, Institute of ChemistryRalfLudwig1961 -VerfasserInaut1364375240000-0002-8549-071XUniversity of Rostock, Institute of Chemistryhttp://purl.uni-rostock.de/rosdok/id00003537urn:nbn:de:gbv:28-rosdok_id00003537-610.18453/rosdok_id00003537540 ChemieMathematisch-Naturwissenschaftliche FakultätCC BY-NC 4.0Nutzungsrechte erteiltLizenz Metadaten: CC0frei zugänglich (Open Access)en2019University of RostockRostockmonographic20192022Rostock University LibraryRostock2022Universitätsbibliothek Rostockhttp://purl.uni-rostock.de/rosdok/id00003537[{"name":"Paschek, Dietmar","affil":"University of Rostock, Institute of Chemistry","orcid":"0000-0002-0342-324X"},{"name":"Golub, Benjamin","affil":"University of Rostock, Institute of Chemistry","orcid":"0000-0003-4374-909X"},{"name":"Ludwig, Ralf","affil":"University of Rostock, Institute of Chemistry","orcid":"0000-0002-8549-071X"}]Dietmar Paschek, Benjamin Golub, Ralf LudwigBenjamin Golub. MD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies". Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek. Physical Chemistry Chemical Physics. 2022.10.1039/D2CP01209JForschungsdaten zuPaschek, DietmarUniversity of Rostock, Institute of Chemistry0000-0002-0342-324XGolub, BenjaminUniversity of Rostock, Institute of Chemistry0000-0003-4374-909XLudwig, RalfUniversity of Rostock, Institute of Chemistry0000-0002-8549-071Xdoctype:epubdoctype:epubDokumenttypDocument typedoctype:datadoctype:dataDatenpublikationdata publicationdiniPublType:ResearchData diniPublType2022:ResearchDatainfo:eu-repo/semantics/otherdocumentnatureOfContent:ppn_857755366natureOfContent:ppn_857755366ForschungsdatendiniPublType2022:ResearchDatadiniPublType2022:ResearchDataForschungsdatenResearch dataKDSFSDNB:540SDNB:540540 Chemie540 Chemistry & allied sciencesinstitution:unirostockinstitution:unirostockUniversität RostockUniversity of RostockUniversität RostockUniversität RostockUni.Rostockhttp://d-nb.info/gnd/38329-6institution:unirostock.mnfinstitution:unirostock.mnfMathematisch-Naturwissenschaftliche FakultätFaculty of Mathematics and Natural SciencesUniversität Rostock. Mathematisch-Naturwissenschaftliche FakultätMathematisch-Natur-<br />wissenschaftliche FakultätUni.Rostock.Fakultaet.MNFhttp://d-nb.info/gnd/2147083-2licenseinfo:worklicenseinfo:workWerkworklicenseinfo:work.cclicenselicenseinfo:work.cclicenseCC-LizenzCC-licenselicenseinfo:work.cclicense.cc-by-nclicenseinfo:work.cclicense.cc-by-ncCC BY-NCCC BY-NClicenseinfo:work.cclicense.cc-by-nc.v40licenseinfo:work.cclicense.cc-by-nc.v40CC BY-NC 4.0CC BY-NC 4.0/creativecommons/l/by-nc/4.0/88x31.png[DE-28]Namensnennung - Nicht kommerziell 4.0 International$cCC BY-NC 4.0$gCreative Commons$uhttps://creativecommons.org/licenses/by-nc/4.0/https://creativecommons.org/licenses/by-nc/4.0/https://creativecommons.org/licenses/by-nc/4.0/licenseinfo:depositlicenseinfo:depositVeröffentlichungsgenehmigungpermission to storelicenseinfo:deposit.rightsgrantedlicenseinfo:deposit.rightsgrantedNutzungsrechte erteiltrights grantedlicenseinfo:metadatalicenseinfo:metadataLizenzen für Metadatenlicenseinfo:metadata.cc0licenseinfo:metadata.cc0Lizenz Metadaten: CC0license metadata: CC0/creativecommons/p/zero/1.0/88x31.pnghttps://creativecommons.org/publicdomain/zero/1.0/accesscondition:openaccessaccesscondition:openaccessfrei zugänglich (Open Access)open accesshttp://purl.org/coar/access_right/c_abf2OAfreeinfo:eu-repo/semantics/openAccess[DE-28]Open Access$gControlled Vocabulary for Access Rights$uhttp://purl.org/coar/access_right/c_abf2rfc5646:enrfc5646:enEnglischEnglishengengMD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies”[research data]MD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies”[research data]gnd:1150303379orcid:0000-0002-0342-324Xorcid:0000-0003-4374-909Xgnd:136437524orcid:0000-0002-8549-071Xgnd:1150303379orcid:0000-0002-0342-324Xorcid:0000-0003-4374-909Xgnd:136437524orcid:0000-0002-8549-071Xrosdok_document_0000018946-d1050910e65gnd:1150303379orcid:0000-0002-0342-324XDietmar PaschekDietmar Paschekrosdok_document_0000018946-d1050910e80orcid:0000-0003-4374-909XBenjamin GolubBenjamin Golubrosdok_document_0000018946-d1050910e93gnd:136437524orcid:0000-0002-8549-071XRalf LudwigRalf LudwigDietmar PaschekBenjamin GolubRalf LudwigDietmar PaschekBenjamin GolubRalf LudwigDietmar PaschekBenjamin GolubRalf LudwigRostockUniversity of Rostockdatahttp://purl.uni-rostock.de/rosdok/id00003537urn:nbn:de:gbv:28-rosdok_id00003537-610.18453/rosdok_id00003537The following data set includes the force field and parameter files as well as start configurations which were used to run molecular dynamics simulations with Gromacs 5.0.6. of the mixture of [TEA][OTf] with [TEA][OMs]. Furthermore, the calculated excess enthalpies as well as densities, potential energies and fractions of hydrogen bonds between the TEA-cation and the OTf-anion or OMs-anion are given.20192019Benjamin Golub. MD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies". Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek. Physical Chemistry Chemical Physics. 2022.Benjamin Golub. MD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies". Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek. Physical Chemistry Chemical Physics. 2022.10.1039/D2CP01209JForschungsdaten zu10.1039/D2CP01209J[{"name":"Paschek, Dietmar","affil":"University of Rostock, Institute of Chemistry","orcid":"0000-0002-0342-324X"},{"name":"Golub, Benjamin","affil":"University of Rostock, Institute of Chemistry","orcid":"0000-0003-4374-909X"},{"name":"Ludwig, Ralf","affil":"University of Rostock, Institute of Chemistry","orcid":"0000-0002-8549-071X"}]Dietmar Paschek, Benjamin Golub, Ralf Ludwigdata1 Paschek_2022_documentation.pdf 67955 1c20ea882e80ba1f9fe78227ba00c4a4 2 Paschek_2022_data.zip 946702 7ce17297e9ab0071a09910cb90937278 rosdok/id000035371795358823Oau2022-03-112023-08-05T17:31:04ZrdaConverted from PICA to MODS using Pica2Mods XSLT Transformer 2.7 [SCM: "0c0e7a3c226a4a0cbcbec39b493c3c5257339ab8" "v2.7" "2023-08-04T00:00:00+0200"] with mode 'DEFAULT'.DatenpublikationForschungsdatenMD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies”[research data]The following data set includes the force field and parameter files as well as start configurations which were used to run molecular dynamics simulations with Gromacs 5.0.6. of the mixture of [TEA][OTf] with [TEA][OMs]. Furthermore, the calculated excess enthalpies as well as densities, potential energies and fractions of hydrogen bonds between the TEA-cation and the OTf-anion or OMs-anion are given.DietmarPaschekVerfasserInaut11503033790000-0002-0342-324XUniversity of Rostock, Institute of ChemistryBenjaminGolubVerfasserInaut0000-0003-4374-909XUniversity of Rostock, Institute of ChemistryRalfLudwig1961 -VerfasserInaut1364375240000-0002-8549-071XUniversity of Rostock, Institute of Chemistryhttp://purl.uni-rostock.de/rosdok/id00003537urn:nbn:de:gbv:28-rosdok_id00003537-610.18453/rosdok_id00003537540 ChemieMathematisch-Naturwissenschaftliche FakultätCC BY-NC 4.0Nutzungsrechte erteiltLizenz Metadaten: CC0frei zugänglich (Open Access)en2019University of RostockRostockmonographic20192022Rostock University LibraryRostock2022Universitätsbibliothek Rostockhttp://purl.uni-rostock.de/rosdok/id00003537[{"name":"Paschek, Dietmar","affil":"University of Rostock, Institute of Chemistry","orcid":"0000-0002-0342-324X"},{"name":"Golub, Benjamin","affil":"University of Rostock, Institute of Chemistry","orcid":"0000-0003-4374-909X"},{"name":"Ludwig, Ralf","affil":"University of Rostock, Institute of Chemistry","orcid":"0000-0002-8549-071X"}]Dietmar Paschek, Benjamin Golub, Ralf LudwigBenjamin Golub. MD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies". Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek. Physical Chemistry Chemical Physics. 2022.10.1039/D2CP01209JForschungsdaten zu Paschek, Dietmar University of Rostock, Institute of Chemistry 0000-0002-0342-324X Golub, Benjamin University of Rostock, Institute of Chemistry 0000-0003-4374-909X Ludwig, Ralf University of Rostock, Institute of Chemistry 0000-0002-8549-071X 2022-03-10T15:15:55.780Z 2023-08-08T12:45:04.396Z 2023-08-18T12:45:04.401Z {"identifier":"rosdok/id00003537","type":"local_id","additional":"","service":"MCRLocalID","created":"2022-03-10T15:15:55.825Z","registered":"2022-03-10T15:15:55.825Z"} editorSSc {"identifier":"http://purl.uni-rostock.de/rosdok/id00003537","type":"purl","additional":"","service":"RosDokPURL","created":"2023-08-08T12:45:04.347Z","registered":"2023-08-08T12:45:04.347Z"} {"identifier":"10.18453/rosdok_id00003537","type":"doi","additional":"","service":"RosDokDOI","created":"2023-08-08T12:45:04.350Z","registered":"2023-08-08T12:45:04.349Z"} administratordocumentationdataMD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies”[research data]MD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies”[research data]gnd:1150303379orcid:0000-0002-0342-324Xorcid:0000-0003-4374-909Xgnd:136437524orcid:0000-0002-8549-071Xgnd:1150303379orcid:0000-0002-0342-324Xorcid:0000-0003-4374-909Xgnd:136437524orcid:0000-0002-8549-071Xrosdok_document_0000018946-d1050910e65gnd:1150303379orcid:0000-0002-0342-324XDietmar PaschekDietmar Paschekrosdok_document_0000018946-d1050910e80orcid:0000-0003-4374-909XBenjamin GolubBenjamin Golubrosdok_document_0000018946-d1050910e93gnd:136437524orcid:0000-0002-8549-071XRalf LudwigRalf LudwigDietmar PaschekBenjamin GolubRalf LudwigDietmar PaschekBenjamin GolubRalf LudwigDietmar PaschekBenjamin GolubRalf LudwigRostockUniversity of Rostockdatahttp://purl.uni-rostock.de/rosdok/id00003537urn:nbn:de:gbv:28-rosdok_id00003537-610.18453/rosdok_id00003537The following data set includes the force field and parameter files as well as start configurations which were used to run molecular dynamics simulations with Gromacs 5.0.6. of the mixture of [TEA][OTf] with [TEA][OMs]. Furthermore, the calculated excess enthalpies as well as densities, potential energies and fractions of hydrogen bonds between the TEA-cation and the OTf-anion or OMs-anion are given.20192019Benjamin Golub. MD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies". Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek. Physical Chemistry Chemical Physics. 2022.Benjamin Golub. MD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies". Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek. Physical Chemistry Chemical Physics. 2022.10.1039/D2CP01209JForschungsdaten zu10.1039/D2CP01209J[{"name":"Paschek, Dietmar","affil":"University of Rostock, Institute of Chemistry","orcid":"0000-0002-0342-324X"},{"name":"Golub, Benjamin","affil":"University of Rostock, Institute of Chemistry","orcid":"0000-0003-4374-909X"},{"name":"Ludwig, Ralf","affil":"University of Rostock, Institute of Chemistry","orcid":"0000-0002-8549-071X"}]Dietmar Paschek, Benjamin Golub, Ralf Ludwig[xslt]Saxonrosdok/id00003537https://purl.uni-rostock.de/rosdok/id00003537179535882310.18453/rosdok_id00003537urn:nbn:de:gbv:28-rosdok_id00003537-6Dietmar Paschek, Benjamin Golub, Ralf LudwigPaschek Dietmar, Golub Benjamin, Ludwig RalfMD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies” : [research data]Datenpublikationdata publicationUniversity of Rostock, 2019The following data set includes the force field and parameter files as well as start configurations which were used to run molecular dynamics simulations with Gromacs 5.0.6. of the mixture of [TEA][OTf] with [TEA][OMs]. Furthermore, the calculated excess enthalpies as well as densities, potential…Dietmar PaschekBenjamin GolubRalf LudwigMD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies”[research data]Benjamin Golub. MD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies". Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek. Physical Chemistry Chemical Physics. 2022.Universitätsbibliothek Rostockhttp://purl.uni-rostock.de/rosdok/id00003537DietmarPaschekVerfasserInaut11503033790000-0002-0342-324XUniversity of Rostock, Institute of ChemistryBenjaminGolubVerfasserInaut0000-0003-4374-909XUniversity of Rostock, Institute of ChemistryRalfLudwig1961 -VerfasserInaut1364375240000-0002-8549-071XUniversity of Rostock, Institute of Chemistry[purl]http://purl.uni-rostock.de/rosdok/id00003537[urn]urn:nbn:de:gbv:28-rosdok_id00003537-6[doi]10.18453/rosdok_id00003537open_access20192019epoch:21th_centuryrfc5646:endoctype:dataaccesscondition:openaccessSDNB:540institution:unirostock.mnfstate:published