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WIREs Comput Mol Sci
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Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments

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Abstract Proton transfer in water‐based environments occurs because of hydrogen‐bond interaction. There are many interesting physicochemical phenomena in this field, causing fast structural diffusion of hydronium and hydroxide ions. During the last few decades, to support experimental observations and measurements, quantum‐mechanical molecular dynamics (QMMD) simulations with reasonable accuracy and efficiency have significantly unraveled structural, energetic, and dynamical properties of excess proton in aqueous environments. This review summarizes the state‐of‐the‐art QMMD studies of proton transfer processes in aqueous solutions and complex systems including bulk liquid water, ice phases, and confined water in nanochannel/nanoporous materials as well as reports on CO2 scrubbing by amine‐based chemical absorption. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Electronic Structure Theory > Semiempirical Electronic Structure Methods Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics
Correlation between the cubic (〈q4(i)〉) and hexagonal (〈q6(i)〉) symmetries for ice structures and liquid water estimated at (a) 230, (b) 250, and (c) 270 K. (Reprinted with permission from Reference . Copyright 2018 American Chemical Society)
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Snapshots of the ab initio molecular dynamics simulations describing the elementary reactions during the CO2 absorption in an aqueous monoethanolamine solution. (Reprinted with permission from Reference . Copyright 2015 Royal Society of Chemistry)
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Probability distribution functions, P(δ,RO*O), of the PT coordinate defined as δ = RO * H* − RH * O and the distance between the oxygen atoms, RO*O, where “*” indicates the hydronium ion. Non‐fluorinated carbon nanotubes (CNTs) with chirality (14,0) and (17,0) are shown in (a) and (b), respectively, whereas the fluorinated CNTs with chirality (14,0) and (17,0) are shown in (c) and (d), respectively. (Reprinted with permission from Reference . Copyright 2014 Royal Society of Chemistry)
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Water molecule configurations in the presence of an excess proton in two different fluorinated carbon nanotube (CNT) sizes, namely, 13.3 Å (bottom) and 11.0 Å (middle). The CNT with a larger and smaller diameter exhibits (14,0) and (17,0) chirality, respectively. Percent of time throughout the trajectory OH⋯F H‐bonds exist with respect to the fraction of interacting water molecules is also shown (top). (Reprinted with permission from Reference . Copyright 2014 Royal Society of Chemistry)
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Comparison of the collective PT in chair (filled blue squares) and boat (empty red circles) conformations of the proton‐ordered six‐membered ring structure. (a) Free energy profile along the constraint PT coordinate, (b) probability distribution of the collective PT coordinate defined as , where ϕi = d(O(i)H(i)) − d(H(i)O(i + 1)) in a six‐membered ring, (c) probability distribution of , and (d) imaginary time correlation function C(τ, ϕ1) = 〈|ϕ1(τ) − ϕ1(0)|21/2. (Reprinted with permission from Reference . Copyright 2017 Royal Society of Chemistry)
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(a) Schematic representation of collective PT events in a six‐membered ring of ice Ih structure. Red and gray circles represent the oxygen and hydrogen atoms, respectively, whereas the black square represents the deuteron in the case of the partially deuterated systems. The numbers in parentheses describe the label of the H‐bonds. (b) and (c) display the chair and boat conformations existing in the proton‐ordered ice Ih structure. (Reprinted with permission from Reference . Copyright 2017 Royal Society of Chemistry)
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Electronic Structure Theory > Semiempirical Electronic Structure Methods
Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods
Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics
Structure and Mechanism > Reaction Mechanisms and Catalysis

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