Computational Approaches to Nanomineralogy

Rustad, James R.; Dzwinel, Witold; Yuen, David A.

doi:10.2138/rmg.2001.44.06

Cited by 8 publications

(6 citation statements)

References 102 publications

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“…This is a current topic for large-scale molecular modeling. [ 28 , 29 ] However, the crystallographic requirements and interfacial reactions implicit in growth via oriented aggregation have not been fully explored and the kinetic consequences have only been formulated in a few examples.…”

Section: Methodsmentioning

confidence: 99%

Special phase transformation and crystal growth pathways observed in nanoparticles†

et al. 2003

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Phase transformation and crystal growth in nanoparticles may happen via mechanisms distinct from those in bulk materials. We combine experimental studies of as-synthesized and hydrothermally coarsened titania (TiO 2 ) and zinc sulfide (ZnS) with thermodynamic analysis, kinetic modeling and molecular dynamics (MD) simulations. The samples were characterized by transmission electron microscopy, X-ray diffraction, synchrotron X-ray absorption and scattering, and UV-vis spectroscopy. At low temperatures, phase transformation in titania nanoparticles occurs predominantly via interface nucleation at particle-particle contacts. Coarsening and crystal growth of titania nanoparticles can be described using the Smoluchowski equation. Oriented attachment-based crystal growth was common in both hydrothermal solutions and under dry conditions. MD simulations predict large structural perturbations within very fine particles, and are consistent with experimental results showing that ligand binding and change in aggregation state can cause phase transformation without particle coarsening. Such phenomena affect surface reactivity, thus may have important roles in geochemical cycling.

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Section: Methodsmentioning

confidence: 99%

Special phase transformation and crystal growth pathways observed in nanoparticles†

et al. 2003

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“…For example, Felmy and Rustad [88] were able to account for the surface-charge behavior of goethite using pK a values determined from gas-phase molecular-statics calculations of proton affinities. Subsequent work showed that this chemistry is determined to a great extent by interfacial solvation, [31,78,85,89,90] which was excluded. The gas-phase model, however, was fully able to reproduce the titration data, and basically with a single fitting parameter, because the data are not uniquely interpreted.…”

Section: Wwwchemeurjorgmentioning

confidence: 99%

Minerals as Molecules—Use of Aqueous Oxide and Hydroxide Clusters to Understand Geochemical Reactions

Casey

Rustad

Spiccia

2009

Chemistry A European J

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Large aqueous oxide ions as minerals! Minerals dissolve by repeated ligand exchange reactions and geochemists use polyoxometalate ions to establish structure-reactivity relations for environmentally important functional groups. Here, for example, are plotted the dissolution rates of two classes of minerals against rates of solvent exchanges around the corresponding aquo ions.Geochemists and environmental chemists make predictions about the fate of chemicals in the shallow earth over enormously long times. Key to these predictions is an understanding of the hydrolytic and complexation reactions at oxide mineral surfaces that are difficult to probe spectroscopically. These minerals are usually oxides with repeated structural motifs, like silicate or aluminosilicate polymers, and they expose a relatively simple set of functional groups to solution. The geochemical community is at the forefront of efforts to describe the surface reactivities of these interfacial functional groups and some insights are being acquired by using small oligomeric oxide molecules as experimental models. These small nanometer-size clusters are not minerals, but their solution structures and properties are better resolved than for minerals and calculations are relatively well constrained. The primary experimental data are simple rates of steady oxygen-isotope exchanges into the structures as a function of solution composition that can be related to theoretical results. There are only a few classes of large oxide ions for which data have been acquired and here we review examples and illustrate the general approach, which also derives directly from the use of model clusters to understand for the active core of metalloenzymes in biochemistry.

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“…Although the amounts of these species are small, the existing of these species imposes great influence on the Al speciation and stability [25]. As the basicity of Al inter-or intra-species are different [43], the species which is over basified may act as a basifier, and the species which is under basified may act as Lewis acid. Acid-base neutralization reaction facilitates the capping of Al m on the trimer of Al 13 , and forming -Al 14 .…”

Section: Effects Of Thermal Treatment On the Conversion Of Almentioning

confidence: 99%

Effect of thermal treatment on the formation and transformation of Keggin Al13 and Al30 species in hydrolytic polymeric aluminum solutions

Chen

Luan

Fan

et al. 2007

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Computational Approaches to Nanomineralogy

Cited by 8 publications

References 102 publications

Special phase transformation and crystal growth pathways observed in nanoparticles†

Special phase transformation and crystal growth pathways observed in nanoparticles†

Minerals as Molecules—Use of Aqueous Oxide and Hydroxide Clusters to Understand Geochemical Reactions

Effect of thermal treatment on the formation and transformation of Keggin Al13 and Al30 species in hydrolytic polymeric aluminum solutions

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