Aspheric solute ions moderate gold nanoparticle interactions in an aqueous solution: an optimal way to reversibly concentrate functionalized nanoparticles

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dc.contributor.authorVillarreal, Oscar D.
dc.contributor.authorChen, Liao Y.
dc.contributor.authorWhetten, Robert L.
dc.contributor.authorDemeler, Borries
dc.date.accessioned2021-10-20T19:35:19Z
dc.date.available2021-10-20T19:35:19Z
dc.date.issued2015
dc.descriptionAccepted author manuscripten_US
dc.description.abstractNanometer-sized gold particles (AuNPs) are of peculiar interest because their behaviors in an aqueous solution are sensitive to changes in environmental factors including the size and shape of the solute ions. In order to determine these important characteristics, we performed all-atom molecular dynamics simulations on the icosahedral Au144 nanoparticles each coated with a homogeneous set of 60 thiolates (4-mercaptobenzoate, pMBA) in eight aqueous solutions having ions of varying sizes and shapes (Na+, K+, tetramethylamonium cation TMA+, tris-ammonium cation TRS+, Cl–, and OH–). For each solution, we computed the reversible work (potential of mean of force) to bring two nanoparticles together as a function of their separation distance. We found that the behavior of pMBA protected Au144 nanoparticles can be readily modulated by tuning their aqueous environmental factors (pH and solute ion combinations). We examined the atomistic details on how the sizes and shapes of solute ions quantitatively factor in the definitive characteristics of nanoparticle–environment and nanoparticle–nanoparticle interactions. We predict that tuning the concentrations of nonspherical composite ions such as TRS+ in an aqueous solution of AuNPs be an effective means to modulate the aggregation propensity desired in biomedical and other applications of small charged nanoparticles.en_US
dc.description.peer-reviewYesen_US
dc.identifier.citationVillarreal, O. D., Chen, L. Y., Whetten, R. L., & Demeler, B. (2015). Aspheric solute ions modulate gold nanoparticle interactions in an aqeous solution: An optimal way to reversibly concentrate functionalized nanoparticles. Journal of Physical Chemistry B., 119(50), 15502-15508. https://doi.org/10.1021/acs.jpcb.5b09864en_US
dc.identifier.urihttps://hdl.handle.net/10133/6069
dc.language.isoen_USen_US
dc.publisherAmerican Chemical Societyen_US
dc.publisher.departmentDepartment of Chemistry and Biochemistryen_US
dc.publisher.facultyArts and Scienceen_US
dc.publisher.institutionUniversity of Texas at San Antonioen_US
dc.publisher.institutionUniversity of Texas Health Science Center at San Antonioen_US
dc.publisher.institutionUniversity of Lethbridgeen_US
dc.publisher.urlhttps://doi.org/10.1021/acs.jpcb.5b09864en_US
dc.subjectSolution chemistryen_US
dc.subject.lcshSalts
dc.subject.lcshMetal nanoparticles
dc.subject.lcshSolution (Chemistry)
dc.subject.lcshLigands
dc.subject.lcshIons
dc.titleAspheric solute ions moderate gold nanoparticle interactions in an aqueous solution: an optimal way to reversibly concentrate functionalized nanoparticlesen_US
dc.typeArticleen_US
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