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The branching angle effect on the properties of rigid dendrimers studied by Monte Carlo simulation

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dc.contributor.authorPeng, Xiangyao
dc.contributor.authorCheng, Linying
dc.contributor.authorJiang, Bangping
dc.contributor.authorJi, Shichen
dc.contributor.authorShen, Xing-Can
dc.contributor.authorWilliams, David
dc.date.accessioned2023-09-11T03:47:35Z
dc.date.issued2021
dc.date.updated2022-07-31T08:17:31Z
dc.description.abstractWe studied the properties of rigid dendrimers with different branching angles by means of Monte Carlo simulations on a coarse-grained level. It was found that the terminal groups of dendrimers with both rigid and flexible spacers could locate near the center of the molecule. In flexible dendrimers, the wide distribution is attributed to the back folding of flexible spacers, while in rigid dendrimers, it is caused by the branching angle effect that a branch will grow laterally due to the restriction of a non-zero branching angle. It has been established that the branching angle is a key parameter for rigid dendrimers, which can be applied to tune the properties of rigid dendrimers: decreasing branching angle is helpful to obtain dendrimers with a larger size, lower density, and more terminal groups locating at periphery.en_AU
dc.description.sponsorshipThis work was supported by the Natural Science Foundation of China (No. 21464004); the State Key Laboratory Cultivation Base for the Chemistry and Molecular Engineering of Medicinal Resources (Nos. CMEMR2013-A08, CMEMR2013-C11 and CMEMR2018-C9); Guangxi Natural Science Foundation of China (Nos. 2014GXNSFAA118038 and 2015GXNSFCB139005) and the Program for Key Scientific Researchof Guangxi Normal University (No. 2013ZD004).en_AU
dc.format.mimetypeapplication/pdfen_AU
dc.identifier.issn1610-2940en_AU
dc.identifier.urihttp://hdl.handle.net/1885/298894
dc.language.isoen_AUen_AU
dc.publisherSpringer Verlagen_AU
dc.rights© Springer-Verlag GmbH Germany, part of Springer Nature 2021en_AU
dc.sourceJournal of Molecular Modelingen_AU
dc.subjectRigid dendrimeren_AU
dc.subjectMonte Carlo simulationen_AU
dc.subjectBond fluctuation methoden_AU
dc.subjectDense-core modelen_AU
dc.subjectDense-shell modelen_AU
dc.subjectBranching angle effecten_AU
dc.titleThe branching angle effect on the properties of rigid dendrimers studied by Monte Carlo simulationen_AU
dc.typeJournal articleen_AU
local.bibliographicCitation.lastpage9en_AU
local.bibliographicCitation.startpage1en_AU
local.contributor.affiliationPeng, Xiangyao, State Key Laboratory for Chemistry and Molecular Engineering of Medical Resources, School of Chemistry and Pharmaceutical Sciencesen_AU
local.contributor.affiliationCheng, Linying , State Key Laboratory for Chemistry and Molecular Engineering of Medical Resources, School of Chemistry and Pharmaceutical Sciencesen_AU
local.contributor.affiliationJiang, Bangping, State Key Laboratory for Chemistry and Molecular Engineering of Medical Resources, School of Chemistry and Pharmaceutical Sciencesen_AU
local.contributor.affiliationJi, Shichen, College of Science, ANUen_AU
local.contributor.affiliationShen, Xing-Can , State Key Laboratory for Chemistry and Molecular Engineering of Medical Resources, School of Chemistry and Pharmaceutical Sciences, Guangxi Normal Universityen_AU
local.contributor.affiliationWilliams, David, College of Science, ANUen_AU
local.contributor.authoruidJi, Shichen, t1964en_AU
local.contributor.authoruidWilliams, David, u4054223en_AU
local.description.embargo2099-12-31
local.description.notesImported from ARIESen_AU
local.identifier.absfor510200 - Atomic, molecular and optical physicsen_AU
local.identifier.absseo280120 - Expanding knowledge in the physical sciencesen_AU
local.identifier.ariespublicationa383154xPUB19268en_AU
local.identifier.citationvolume27en_AU
local.identifier.doi10.1007/s00894-021-04767-4en_AU
local.identifier.scopusID2-s2.0-85105137444
local.identifier.thomsonIDWOS:000656924400001
local.publisher.urlhttps://link.springer.com/en_AU
local.type.statusPublished Versionen_AU

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