Abstract
Adsorption and fate of toxic ions in natural environments are complex phenomena involving a multitude of possible reactions at solid–fluid interfaces. Modelling of these reactions at realistic conditions defined by complex chemistry of natural waters can be a non-trivial task. Stochastic modelling approaches, such as Kinetic Monte Carlo (KMC), and the tools of statistical mechanics, can treat issues of system complexity by generation of possible system’s configurations and time-dependent system’s transitions. We present here basic theoretical background for these modelling approaches for beginners in this field. In particular, we show how KMC modelling can be applied to study adsorption of arsenic (V) on iron oxide nanocrystals. We begin this chapter with a description of molecular and microscopic structure of crystal-fluid interfaces as a necessary prerequisite for formulation of stochastic models. Stochastic modelling approach can be greatly beneficial for addressing phenomenon of toxic ion adsorption in natural water-containing systems. The application of this approach is in its embryonic state and requires a thorough and systematic development.
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Kurganskaya, I. (2023). Approaches for Stochastic Modelling of Toxic Ion Adsorption at Crystal-Water Interfaces: A Case Study of Arsenic. In: Niazi, N.K., Bibi, I., Aftab, T. (eds) Global Arsenic Hazard. Environmental Science and Engineering. Springer, Cham. https://doi.org/10.1007/978-3-031-16360-9_10
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