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• W2000924916 abstract "Physical chemistry originates from the repetitive application of simple rules of interaction between species. Nature's simple rules cause complex outcomes to emerge without any direct input of expected outcomes. This article demonstrates a computer simulation that implements Nature's approach to the generation of physical chemistry. A 2D aqueous solution of NaCl is simulated, based entirely on the probabilities of interaction between neighbouring species and the probabilities of motion of mobile species that depend only on local environments. The local probability of an ion moving from a site at the surface of the crystalline phase is made to depend on the number of nearest neighbours to which it is attracted. A cell-by-cell automation that embodies thermal activation is used to implement atomic scale species motions via electric field modified random walk diffusion. In the first example, the simulation reveals that reaction rates are not proportional to concentrations, leading to the necessity of representing reaction kinetics through activity coefficients. In the second example, the simulation spontaneously gives rise to a solubility limit, to observations of subcritical nuclei, and to the growth of larger nuclei at the expense of smaller ones, all without the use of constructs related to nucleation theory. Discussion addresses the general applicability of this approach to the simulation of physical chemistry phenomena in a number of fields such as electrochemistry and corrosion for which the approach was first developed." @default.
• W2000924916 created "2016-06-24" @default.
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• W2000924916 creator A5065836184 @default.
• W2000924916 date "2012-01-01" @default.
• W2000924916 modified "2023-09-23" @default.
• W2000924916 title "Molecular automation: a new kind of simulation applied to ionic solutions" @default.
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• W2000924916 doi "https://doi.org/10.1080/00319104.2011.590988" @default.
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