منابع مشابه
Kinetics of proton migration in liquid water.
We have utilized multistate empirical valence bond (MS-EVB3) simulations of protonated liquid water to calculate the relative mean-square displacement (MSD) and the history-independent time correlation function, c(t), of the hydrated proton center of excess charge (CEC) with respect to the water molecule on which it has initially resided. The MSD is nonlinear for the first 15 ps, suggesting tha...
متن کاملProton Transfer Reactions and Kinetics in Water
Introduction and Survey A. Molecular Nature of Pure Water B. Dissociation and Electrical Conduction Measurements c. Isotope Effects D. Chemical Reactions Involving Proton Transfer Potential Energy Surfaces A. Bond Breakage B. Hydrated Proton C. Hydrated Hydroxide General Theory of Association-Dissociation Reactions A. Definition of Chemical Species B. Molecular Distribution Functions c. Linear ...
متن کاملKinetics and mechanism of proton transport across membrane nanopores.
We use computer simulations to study the kinetics and mechanism of proton passage through a narrow-pore carbon-nanotube membrane separating reservoirs of liquid water. Free energy and rate constant calculations show that protons move across the membrane diffusively along single-file chains of hydrogen-bonded water molecules. Proton passage through the membrane is opposed by a high barrier in th...
متن کاملEffect of interfacial water transport resistance on coupled proton and water transport across Nafion.
Dynamic and steady-state water flux, current density, and resistance across a Nafion 115 membrane-electrode-assembly (MEA) were measured as functions of temperature, water activity, and applied potential. After step changes in applied potential, the current, MEA resistance, and water flux evolved to new values over 3000-5000 s, indicating a slow redistribution of water in the membrane. Steady-s...
متن کاملWater alignment, dipolar interactions, and multiple proton occupancy during water-wire proton transport.
A discrete multistate kinetic model for water-wire proton transport is constructed and analyzed using Monte Carlo simulations. In the model, each water molecule can be in one of three states: oxygen lone-pairs pointing leftward, pointing rightward, or protonated (H(3)O(+)). Specific rules for transitions among these states are defined as protons hop across successive water oxygens. Our model al...
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ژورنال
عنوان ژورنال: ChemInform
سال: 2003
ISSN: 0931-7597,1522-2667
DOI: 10.1002/chin.200325206