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dc.contributor.author Villarreal, Oscar D.
dc.contributor.author Chen, Liao Y.
dc.contributor.author Whetten, Robert L.
dc.contributor.author Demeler, Borries
dc.date.accessioned 2021-10-20T19:35:19Z
dc.date.available 2021-10-20T19:35:19Z
dc.date.issued 2015
dc.identifier.citation Villarreal, 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.5b09864 en_US
dc.identifier.uri https://hdl.handle.net/10133/6069
dc.description Accepted author manuscript en_US
dc.description.abstract Nanometer-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.language.iso en_US en_US
dc.publisher American Chemical Society en_US
dc.subject Solution chemistry en_US
dc.subject.lcsh Salts
dc.subject.lcsh Metal nanoparticles
dc.subject.lcsh Solution (Chemistry)
dc.subject.lcsh Ligands
dc.subject.lcsh Ions
dc.title Aspheric solute ions moderate gold nanoparticle interactions in an aqueous solution: an optimal way to reversibly concentrate functionalized nanoparticles en_US
dc.type Article en_US
dc.publisher.faculty Arts and Science en_US
dc.publisher.department Department of Chemistry and Biochemistry en_US
dc.description.peer-review Yes en_US
dc.publisher.institution University of Texas at San Antonio en_US
dc.publisher.institution University of Texas Health Science Center at San Antonio en_US
dc.publisher.institution University of Lethbridge en_US
dc.publisher.url https://doi.org/10.1021/acs.jpcb.5b09864 en_US


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