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- W2051239676 abstract "First principles molecular dynamics (FPMD) simulations are performed to investigate the speciation of Ag+ in chloride-containing hydrothermal solutions. We derive the stability and microscopic structures of aqua cations and chloro complexes of Ag+ under T–P conditions ranging from ambient to supercritical conditions. Our simulations show that the average hydration number for hydrated Ag+ decreases from 4 to 3 as temperature increases and the first hydration shell is very flexible, yielding rapid water exchange. AgCl2− and AgCl are the major chloro complexes in hydrothermal solutions over a wide T–P range. AgCl2− has a linear structure, which is similar to its counterpart chloro complexes of Au and Cu (i.e., AuCl2− and CuCl2−). AgCl has a trigonal planar structure (AgCl(H2O)2), which is quite different from the mono-chloro complexes of Au and Cu that have 2-fold linear structures (AuCl(H2O) and CuCl(H2O)). AgCl32 − holds weak stability at ambient conditions, but is no longer stable at elevated temperatures. AgCl43 − is not stable even under ambient conditions. AgCl32 − and AgCl43 −, therefore, should not be considered as important species in hydrothermal fluids." @default.
- W2051239676 created "2016-06-24" @default.
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- W2051239676 date "2012-02-01" @default.
- W2051239676 modified "2023-09-26" @default.
- W2051239676 title "Silver speciation in chloride-containing hydrothermal solutions from first principles molecular dynamics simulations" @default.
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- W2051239676 doi "https://doi.org/10.1016/j.chemgeo.2011.11.034" @default.
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