Reaction Rate Constant Computations: Theories and Applications
CHAPTER 15: Role of Water in Radical Reactions: Molecular Simulation and Modelling
Published:18 Oct 2013
Special Collection: 2013 ebook collection , 2011-2015 physical chemistry subject collection
D. Swiatla-Wojcik, in Reaction Rate Constant Computations: Theories and Applications, ed. K. Han and T. Chu, The Royal Society of Chemistry, 2013, pp. 352-378.
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Applications of aqueous solutions in biological systems, green chemistry technologies and nuclear power engineering require knowledge of the behaviour of free radicals in water under very different conditions of temperature and pressure. In this chapter we demonstrate how the insight into the hydrogen bonding gained from molecular simulations may reveal interplay between solvent structure and solute solvation, providing the basis for kinetic analysis of reacting systems by means of the Noyes relationship. Application of the Noyes equation in modelling the reaction rate of transient radical species, such as •OH and H•, over the wide range of temperature is presented. We conclude with reference to radical reactions involving water as a reactant.