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• W1968824115 startingPage "2027" @default.
• W1968824115 abstract "In this computational study, we present the dissolution rates for quartz as a function of pH at 298 K. At any given pH, the dissolution of the quartz surface depends on the distribution of protonated, deprotonated, or neutral species. The dissolution mechanism for each of these three species was investigated by ab initio electronic structure calculations to obtain the reaction profile. Using the barrier height along with the partition functions for the transition state and the reactants in the rate-limiting steps, we calculated the TST rate constants for the reactions for the temperature range of 200−500 K. At 298 K the rate constant (s-1) for the dissolution of neutral species was found to be several orders of magnitude smaller than the rate-limiting steps for the protonated and deprotonated species. The values of the rate constants were used in the rate law expression to calculate the overall dissolution rate (mol m-2 s-1) at a given pH. The calculated rates were compared to previously reported experimental and theoretical rates and were found to be in good agreement over 2−12 pH range." @default.
• W1968824115 created "2016-06-24" @default.
• W1968824115 creator A5034237670 @default.
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• W1968824115 date "2008-01-23" @default.
• W1968824115 modified "2023-10-02" @default.
• W1968824115 title "Reaction Rates and Dissolution Mechanisms of Quartz as a Function of pH" @default.
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• W1968824115 doi "https://doi.org/10.1021/jp076243w" @default.
• W1968824115 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18211036" @default.
• W1968824115 hasPublicationYear "2008" @default.
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