{"data":{"id":"10.6084/m9.figshare.c.1995965.v1","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.1995965.v1","prefix":"10.6084","suffix":"m9.figshare.c.1995965.v1","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Sun, Yingxin","givenName":"Yingxin","familyName":"Sun","affiliation":[],"nameIdentifiers":[]},{"name":"Han, Sheng","givenName":"Sheng","familyName":"Han","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Diffusion of N\u003csub\u003e2\u003c/sub\u003e, O\u003csub\u003e2\u003c/sub\u003e, H\u003csub\u003e2\u003c/sub\u003eS and SO\u003csub\u003e2\u003c/sub\u003e in MFI and 4A zeolites by molecular dynamics simulations"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2015,"subjects":[{"subject":"Biological Sciences"},{"subject":"Immunology"},{"subject":"FOS: Clinical medicine","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Ecology"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Chemistry"},{"subject":"Earth and Environmental Sciences"},{"subject":"Physiology"},{"subject":"Cell Biology"},{"subject":"Physics"},{"subject":"Engineering"},{"subject":"Biophysics"}],"contributors":[],"dates":[{"date":"2015-12-05","dateType":"Created"},{"date":"2019-08-19","dateType":"Updated"},{"date":"2015","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[{"relationType":"IsIdenticalTo","relatedIdentifier":"10.6084/m9.figshare.c.1995965","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"This paper presents diffusion data of N\u003csub\u003e2\u003c/sub\u003e, O\u003csub\u003e2\u003c/sub\u003e, H\u003csub\u003e2\u003c/sub\u003eS and SO\u003csub\u003e2\u003c/sub\u003e in MFI and 4A zeolites obtained by molecular dynamics simulations, especially its dependence on temperature and loading. At high loadings and temperatures, the order of self-diffusivity of guests in two zeolites is O\u003csub\u003e2\u003c/sub\u003e \u0026gt; N\u003csub\u003e2\u003c/sub\u003e \u0026gt; H\u003csub\u003e2\u003c/sub\u003eS\u0026gt;SO\u003csub\u003e2\u003c/sub\u003e. The diffusion behaviour is different in different zeolites at lower loadings, reflecting different influences from straight channels (MFI) and α-cages (4A). Furthermore, with increasing loading, the self-diffusivity of guest molecules decreases in MFI but generally increases in 4A. The centre of mass (COM) probability densities and diffusion trajectories of guests give insight into molecular-level diffusion process. The simulation results reveal that with increasing loading, the diffusion mechanism would change from the inter-pore to intra-pore diffusion in MFI. However, in 4A, the intra-pore diffusion is predominant at low and high loadings, but inter-pore diffusion is more important at moderate loadings.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://tandf.figshare.com/collections/Diffusion_of_N_sub_2_sub_O_sub_2_sub_H_sub_2_sub_S_and_SO_sub_2_sub_in_MFI_and_4A_zeolites_by_molecular_dynamics_simulations/1995965/1","contentUrl":null,"metadataVersion":2,"schemaVersion":"http://datacite.org/schema/kernel-4","source":"mds","isActive":true,"state":"findable","reason":null,"viewCount":0,"viewsOverTime":[],"downloadCount":0,"downloadsOverTime":[],"referenceCount":0,"citationCount":0,"citationsOverTime":[],"partCount":0,"partOfCount":0,"versionCount":0,"versionOfCount":0,"created":"2015-12-05T16:31:58.000Z","registered":"2015-12-05T16:31:59.000Z","published":"2015","updat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