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Lamiel-Garcia, Oriol,Ko, Kyoung Chul,Lee, Jin Yong,Bromley, Stefan T.,Illas, Francesc American Chemical Society 2017 Journal of chemical theory and computation Vol.13 No.4
<P>All electron relativistic density functional theory (DFT) based calculations using numerical atom-centered orbitals have been carried out to explore the relative stability, atomic, and electronic structure of a series of stoichiometric TiO2 anatase nanoparticles explicitly containing up to 1365 atoms as a function of size and morphology. The nanoparticles under scrutiny exhibit octahedral or truncated octahedral structures and span the 1-6 nm diameter size range. Initial structures were obtained using the Wulff construction, thus exhibiting the most stable (101) and (001) anatase surfaces. Final structures were obtained from geometry optimization with full relaxation of all structural parameters using both generalized gradient approximation (GGA) and hybrid density functionals. Results show that, for nanoparticles of a similar size, octahedral and truncated octahedral morphologies have comparable energetic stabilities. The electronic structure properties exhibit a clear trend converging:to the bulk values as the size of the nanoparticles increases but with a marked influence of the density functional employed. Our results suggest that electronic structure properties, and hence reactivity, for the largest anatase nanoparticles considered in this study will be similar to those exhibited by even larger mesoscale particles or by bulk systems. Finally, we present compelling evidence that anatase nanoparticles become effectively bulklike when reaching a size of similar to 20 nm diameter.</P>
Host rock controls to thermal water chemistry induced from the global comparison
Hirofumi Muraoka,Einar Gunnlaugsson,Yoonho Song,John Lund,Christopher J. Bromley,Ladislaus Rybach 한국물리학회 2010 Current Applied Physics Vol.10 No.2
Under a framework of the Geothermal Implementing Agreement (GIA) of the International Energy Agency (IEA), chemistry of thermal water is compared among Iceland, Japan, South Korea and the USA. The pH value of thermal water in Iceland shows 9 or 10, that is evidently higher than those of other silicic crust countries. It is ascribed to the host rock controls that hydrothermal water only attacks anorthite in basalt. The boron and chloride components of thermal water in Iceland are significantly lower than those in Japan and the USA. Their variation ranges show that the boron component in Iceland is 1 magnitude lower than other two countries and the chloride component is 0.5 magnitudes lower. It is also explained by the host rock controls that the basaltic crust in Iceland is 1 magnitude lower in boron and 0.5 magnitudes lower in chloride than the silicic crust in Japan and the USA.
Host rock controls to thermal water chemistry induced from the global comparison
Muraoka, H.,Gunnlaugsson, E.,Song, Y.,Lund, J.,Bromley, C.J.,Rybach, L. Elsevier 2010 Current Applied Physics Vol.10 No.2
Under a framework of the Geothermal Implementing Agreement (GIA) of the International Energy Agency (IEA), chemistry of thermal water is compared among Iceland, Japan, South Korea and the USA. The pH value of thermal water in Iceland shows 9 or 10, that is evidently higher than those of other silicic crust countries. It is ascribed to the host rock controls that hydrothermal water only attacks anorthite in basalt. The boron and chloride components of thermal water in Iceland are significantly lower than those in Japan and the USA. Their variation ranges show that the boron component in Iceland is 1 magnitude lower than other two countries and the chloride component is 0.5 magnitudes lower. It is also explained by the host rock controls that the basaltic crust in Iceland is 1 magnitude lower in boron and 0.5 magnitudes lower in chloride than the silicic crust in Japan and the USA.