Application of the Reactive Flux Formalism to Study Water Hydrogen Bond Dynamics

Abstract

We performed a molecular dynamics study of water at room temperature to examine the dynamics of hydrogen bond formation. It was carried out through an application of the reactive flux formalism. Computed long time relaxation functions are not consistent with a first-order process. Statistical (non dynamical) theories of hydrogen bond breaking, such as transition state theory with a single dividing surface, are found to be unsatisfactory. Further, our dynamical results indicate that at least two elementary processes contribute to hydrogen bond breaking. Hydrogen bond dynamics, Simulation.

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Document Details

Document Type
Technical Report
Publication Date
Oct 01, 1993
Accession Number
ADA271824

Entities

People

  • A. Luzar
  • D. Chandler

Organizations

  • University of California, Berkeley

Tags

Communities of Interest

  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Abstracts
  • California
  • Chemistry
  • Classification
  • Computational Science
  • Dynamics
  • Hydrogen
  • Hydrogen Bonds
  • Military Research
  • Molecular Dynamics
  • Physical Sciences
  • Security
  • Simulations
  • United States

Fields of Study

  • Physics

Readers

  • Computational Modeling and Simulation
  • Ocean-Atmosphere Mesoscale Modeling, Data Assimilation, and Flux Boundary Layers
  • Organic Chemistry