2015
DOI: 10.1071/en14045
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Geochemical reaction mechanism discovery from molecular simulation

Abstract: Environmental context. Computational simulations are providing an increasingly useful way to isolate specific geochemical and environmental reactions and to test how important they are to the overall rate. In this review, we summarise a few ways that one can simulate a reaction and discuss each technique's overall strengths and weaknesses. Selected case studies illustrate how these techniques have helped to improve our understanding for geochemical and environmental problems.Abstract. Methods to explore reacti… Show more

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Cited by 11 publications
(11 citation statements)
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“…As an extension of future research, the critical issues such as the proton and hydroxyl transfer mechanism in the Al 3+ hydrolysis reactions, the interaction between the dehydration and deprotonation processes, and the effect of pH on the distributions of the Al 3+ hydrolysis products can be explored on the basis of our calculation results. The method used in this study to determine the favorable dehydration reactions of the hydrolytic Al 3+ species with appropriate solute–solvent interactions (named as the “one-by-one” method) , is expected to combine with molecular dynamics simulation methods in future studies . Thus, the dehydration and proton transfer pathways in the Al 3+ hydrolysis reaction systems can be comprehensively investigated with appropriate and representative solvent structures.…”
Section: Discussionmentioning
confidence: 99%
“…As an extension of future research, the critical issues such as the proton and hydroxyl transfer mechanism in the Al 3+ hydrolysis reactions, the interaction between the dehydration and deprotonation processes, and the effect of pH on the distributions of the Al 3+ hydrolysis products can be explored on the basis of our calculation results. The method used in this study to determine the favorable dehydration reactions of the hydrolytic Al 3+ species with appropriate solute–solvent interactions (named as the “one-by-one” method) , is expected to combine with molecular dynamics simulation methods in future studies . Thus, the dehydration and proton transfer pathways in the Al 3+ hydrolysis reaction systems can be comprehensively investigated with appropriate and representative solvent structures.…”
Section: Discussionmentioning
confidence: 99%
“…A capability to predict and control precipitation in pores could result in more useful geochemistry in many situations in the subsurface, and in this section a few of them will be described. A good fi rst example of where precipitation is important is the well known two order of magnitude discrepancy between fi eld-based and laboratory-based rates of mineral weathering reactions (Drever and Clow 1995;White 2008;Stack and Kent 2015). There are abundant theories for the origin of the discrepancy, but two particularly important for this article are the existence of pore-size-dependent effects (Putnis and Mauthe 2001;Emmanuel and Ague 2009; and secondary mineral formation that reduces the reactive surface area (Drever and Clow 1995;Maher et al 2009).…”
Section: Rationalementioning
confidence: 99%
“…A good fi rst example of where precipitation is important is the well known two order of magnitude discrepancy between fi eld-based and laboratory-based rates of mineral weathering reactions (Drever and Clow 1995;White 2008;Stack and Kent 2015). There are abundant theories for the origin of the discrepancy, but two particularly important for this article are the existence of pore-size-dependent effects (Putnis and Mauthe 2001;Emmanuel and Ague 2009;) and secondary mineral formation that reduces the reactive surface area (Drever and Clow 1995;Maher et al 2009).…”
Section: Rationalementioning
confidence: 99%