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Journal of Non-Equilibrium Thermodynamics

Founded by Keller, Jürgen U.

Editor-in-Chief: Hoffmann, Karl Heinz

Managing Editor: Prehl, Janett / Schwalbe, Karsten

Ed. by Michaelides, Efstathios E. / Rubi, J. Miguel

4 Issues per year


IMPACT FACTOR 2016: 1.714

CiteScore 2016: 1.38

SCImago Journal Rank (SJR) 2016: 0.402
Source Normalized Impact per Paper (SNIP) 2016: 0.886

Online
ISSN
1437-4358
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Volume 41, Issue 1 (Jan 2016)

Issues

Rate constants, timescales, and free energy barriers

Peter Salamon / David Wales / Anca Segall / Yi-An Lai / J. Christian Schön / Karl Heinz Hoffmann / Bjarne Andresen
  • Corresponding author
  • Niels Bohr Institute, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
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Published Online: 2015-12-16 | DOI: https://doi.org/10.1515/jnet-2015-0038

Abstract

The traditional connection between rate constants and free energy landscapes is extended to define effective free energy landscapes relevant on any chosen timescale. Although the Eyring–Polanyi transition state theory specifies a fixed timescale of τ=h/kBT, we introduce instead the timescale of interest for the system in question, e.g. the observation time. The utility of drawing such landscapes using a variety of timescales is illustrated by the example of Holliday junction resolution. The resulting free energy landscapes are easier to interpret, clearly reveal observation time dependent effects like coalescence of short-lived states, and reveal features of interest for the specific system more clearly.

Keywords: Rate constants; timescales; free energy barriers

About the article

Received: 2015-07-14

Revised: 2015-10-13

Accepted: 2015-11-05

Published Online: 2015-12-16

Published in Print: 2016-01-01


Citation Information: Journal of Non-Equilibrium Thermodynamics, ISSN (Online) 1437-4358, ISSN (Print) 0340-0204, DOI: https://doi.org/10.1515/jnet-2015-0038.

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[2]
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