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[{"key": "dc.contributor.advisor", "value": "H\u00e4kkinen, Hannu", "language": "", "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.advisor", "value": "Groenhof, Gerrit", "language": "", "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.advisor", "value": "Malola, Sami", "language": "", "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.advisor", "value": "Pohjolainen, Emmi", "language": "", "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.author", "value": "Lautala, Saara", "language": null, "element": "contributor", "qualifier": "author", "schema": "dc"}, {"key": "dc.date.accessioned", "value": "2017-09-04T09:02:25Z", "language": "", "element": "date", "qualifier": "accessioned", "schema": "dc"}, {"key": "dc.date.available", "value": "2017-09-04T09:02:25Z", "language": "", "element": "date", "qualifier": "available", "schema": "dc"}, {"key": "dc.date.issued", "value": "2017", "language": null, "element": "date", "qualifier": "issued", "schema": "dc"}, {"key": "dc.identifier.other", "value": "oai:jykdok.linneanet.fi:1720734", "language": null, "element": "identifier", "qualifier": "other", "schema": "dc"}, {"key": "dc.identifier.uri", "value": "https://jyx.jyu.fi/handle/123456789/55260", "language": "", "element": "identifier", "qualifier": "uri", "schema": "dc"}, {"key": "dc.description.abstract", "value": "Synthesising novel gold nanoparticles and -clusters can be often easier than characterising\r\nthem, and after experimental analysis many options for the possible molecular\r\nformula of the cluster may remain as equally valid options. These options\r\nmay be investigated by quantum computational means, such as density functional\r\ntheory, but since DFT includes the electronic interactions, this might take time\r\nand excessive effort if the amount of options is large. In this thesis a new way of\r\neasing the computational task is introduced by a novel method, that combines a\r\nguessing algorithm and molecular dynamics simulations. The algorithm produces\r\npossible structures by utilising existing structures of known clusters, and molecular\r\ndynamics are used to compute the dynamics and interactions in the structures to\r\ndifferentiate between a good guess and a bad one with lower computational cost.\r\nThis method was utilised in this thesis on gold nanocluster Au683MBA32. Three\r\nmodels were generated using the algorithm with the help of the information gained in\r\nprevious research (Pablo D. Jadzinsky et al. Science, 318 (5849):430\u2013433, 2007 and\r\nAzubel et al. Science, 345(6199):909\u2013912, 2014). The structures were simulated in a\r\ncustom made GROMACS force-field (Pohjolainen et al. Journal of Chemical Theory and\r\nComputation, 12(3):1342-1350, 2016) for 50 ns in NPT conditions. The resulting\r\ntrajectories were examined for indicators of internal stability and compared with\r\nexperimental results.", "language": "en", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.abstract", "value": "Uudenlaisten kultananopartikkelien ja -klusterien syntetisointi on usein helpompaa kuin niiden karakterisointi, ja useiden kokeellisten analyysien j\u00e4lkeen mahdollisia molekyylikaavoja voi edelleen olla useita. N\u00e4it\u00e4 vaihtoehtoja voidaan tutkia kvanttimekaanisten laskennallisten keinojen avulla, kuten k\u00e4ytt\u00e4en tiheysfunktionaaliteoriaa, mutta mik\u00e4li vaihtoehtoja on useita voi tulosten saaminen vaatia hyvin paljon aikaa ja vaivaa. T\u00e4m\u00e4 johtuu siit\u00e4, ett\u00e4 tiheysfunktionaaliteorian metodit sis\u00e4lt\u00e4v\u00e4t systeemin elektronien v\u00e4liset vuorovaikutukset t\u00e4sm\u00e4llisesti, mik\u00e4 vaatii paljon laskentatehoa ja -aikaa. T\u00e4ss\u00e4 tutkielmassa esitell\u00e4\u00e4n uusi keino tutkia klusterien rakennetta pienemm\u00e4ll\u00e4 laskennallisella vaivalla. T\u00e4m\u00e4 metodi yhdist\u00e4\u00e4 algoritmin, joka arvaa mahdollisia rakenteita uusille klustereille olemassa olevien rakenteiden\r\nperusteella, ja molekyylidynamiikkasimulaatiot, joiden avulla pyrit\u00e4\u00e4n erottamaan algoritmin antamat hyv\u00e4t arvaukset huonoista.\r\nT\u00e4t\u00e4 metodia on t\u00e4ss\u00e4 tutkielmassa k\u00e4ytetty Au683MBA32 kultananoklusterin pintarakenteen etsimiseen ja arviointiin. Kolme erilaista rakennetta luotiin algoritmin avulla aikaisemmissa tutkimuksissa (Pablo D. Jadzinsky et al. Science, 318 (5849):430\u2013433, 2007 ja Azubel et al. Science, 345(6199):909\u2013912, 2014) saatujen tietojen perusteella. N\u00e4it\u00e4 rakenteita simuloitiin sitten tarkoitusta varten r\u00e4\u00e4t\u00e4l\u00f6idyss\u00e4 GROMACS voimakent\u00e4ss\u00e4 (Pohjolainen et al. Journal of Chemical Theory and Computation, 12(3):1342-1350, 2016) 50 nanosekunnin ajan NPT olosuhteissa. Simulaatioiden tuloksena saaduista liikeradoista etsittiin sis\u00e4isest\u00e4 stabiiliudesta kertovia tekij\u00f6it\u00e4, ja saatuja tuloksia verrattiin kokeellisten menetelmien avulla saatuihin tuloksiin.", "language": "fi", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted using Plone Publishing form by Saara Lautala (salolaut) on 2017-09-04 09:02:24.702441. Form: Pro gradu -lomake (https://kirjasto.jyu.fi/julkaisut/julkaisulomakkeet/pro-gradu-lomake). JyX data: [jyx_publishing-allowed (fi) =True]", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted by jyx lomake-julkaisija (jyx-julkaisija.group@korppi.jyu.fi) on 2017-09-04T09:02:25Z\r\nNo. of bitstreams: 2\r\nURN:NBN:fi:jyu-201709043650.pdf: 6923758 bytes, checksum: ce3707e089b22f5df158e5960b4e4759 (MD5)\r\nlicense.html: 4875 bytes, checksum: 1e423dcdade4e3a1ccb29e53dc86a5e5 (MD5)", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Made available in DSpace on 2017-09-04T09:02:25Z (GMT). No. of bitstreams: 2\r\nURN:NBN:fi:jyu-201709043650.pdf: 6923758 bytes, checksum: ce3707e089b22f5df158e5960b4e4759 (MD5)\r\nlicense.html: 4875 bytes, checksum: 1e423dcdade4e3a1ccb29e53dc86a5e5 (MD5)\r\n Previous issue date: 2017", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.format.extent", "value": "1 verkkoaineisto (57 sivua)", "language": null, "element": "format", "qualifier": "extent", "schema": "dc"}, {"key": "dc.format.mimetype", "value": "application/pdf", "language": null, "element": "format", "qualifier": "mimetype", "schema": "dc"}, {"key": "dc.language.iso", "value": "eng", "language": null, "element": "language", "qualifier": "iso", "schema": "dc"}, {"key": "dc.rights", "value": "In Copyright", "language": "en", "element": "rights", "qualifier": null, "schema": "dc"}, {"key": "dc.subject.other", "value": "kultananoklusteri", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "kultananopartikkeli", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "gold nanocluster", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "gold nanoparticle", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "surface structure", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "ligand layer", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "molecular dynamics", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "interactions", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.title", "value": "Elucidating the ligand shell structure and dynamics of Au683MBA32 gold nanocluster using molecular dynamics simulations", "language": null, "element": "title", "qualifier": null, "schema": "dc"}, {"key": "dc.type", "value": "master thesis", "language": null, "element": "type", "qualifier": null, "schema": "dc"}, {"key": "dc.identifier.urn", "value": "URN:NBN:fi:jyu-201709043650", "language": null, "element": "identifier", "qualifier": "urn", "schema": "dc"}, {"key": "dc.type.ontasot", "value": "Pro gradu -tutkielma", "language": "fi", "element": "type", "qualifier": "ontasot", "schema": "dc"}, {"key": "dc.type.ontasot", "value": "Master\u2019s thesis", "language": "en", "element": "type", "qualifier": "ontasot", "schema": "dc"}, {"key": "dc.contributor.faculty", "value": "Matemaattis-luonnontieteellinen tiedekunta", "language": "fi", "element": "contributor", "qualifier": "faculty", "schema": "dc"}, {"key": "dc.contributor.faculty", "value": "Faculty of Sciences", "language": "en", "element": "contributor", "qualifier": "faculty", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Fysiikan laitos", "language": "fi", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Department of Physics", "language": "en", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "University of Jyv\u00e4skyl\u00e4", "language": "en", "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "Jyv\u00e4skyl\u00e4n yliopisto", "language": "fi", "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Fysiikka", "language": "fi", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Physics", "language": "en", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": 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It can be read at the workstation at Jyv\u00e4skyl\u00e4 University Library reserved for the use of archival materials: https://kirjasto.jyu.fi/en/workspaces/facilities.", "language": "en", "element": "rights", "qualifier": "accessrights", "schema": "dc"}, {"key": "dc.rights.accessrights", "value": "Aineistoon p\u00e4\u00e4sy\u00e4 on rajoitettu tekij\u00e4noikeussyist\u00e4. Aineisto on luettavissa Jyv\u00e4skyl\u00e4n yliopiston kirjaston arkistoty\u00f6asemalta. Ks. https://kirjasto.jyu.fi/fi/tyoskentelytilat/laitteet-ja-tilat.", "language": "fi", "element": "rights", "qualifier": "accessrights", "schema": "dc"}, {"key": "dc.type.okm", "value": "G2", "language": null, "element": "type", "qualifier": "okm", "schema": "dc"}]
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