Nonexponential kinetics of ion pair dissociation in electrofreezing water

Literature Information

Publication Date 2017-09-18
DOI 10.1039/C7CP04572G
Impact Factor 3.676
Authors

Mohammad Alaghemandi


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Abstract

Temporally- or spatially-heterogeneous environments can participate in many kinetic processes, from chemical reactions and self-assembly to the forced dissociation of biomolecules. Here, we simulate the molecular dynamics of a model ion pair forced to dissociate in an explicit, aqueous solution. Triggering dissociation with an external electric field causes the surrounding water to electrofreeze and the ion pair population to decay nonexponentially. To further probe the role of the aqueous environment in the kinetics, we also simulate dissociation events under a purely mechanical force on the ion pair. In this case, regardless of whether the surrounding water is a liquid or already electrofrozen, the ion pair population decays exponentially with a well-defined rate constant that is specific to the medium and applied force. These simulation data, and the rate parameters we extract, suggest the disordered kinetics in an electrofreezing medium are a result of the comparable time scales of two concurrent processes, electrofreezing and dissociation.

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Back matter

Front/Back Matter

DOI: 10.1039/B926011K

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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