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New Estimates of the Free Energy of Calcite/Water Interfaces for Evaluating the Equilibrium Shape and Nucleation Mechanisms

✍ Scribed by Bruno, Marco; Massaro, Francesco Roberto; Pastero, Linda; Costa, Emanuele; Rubbo, Marco; Prencipe, Mauro; Aquilano, Dino

Book ID
121213632
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
382 KB
Volume
13
Category
Article
ISSN
1528-7483

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## Abstract The possibility of estimating equilibrium free‐energy profiles from multiple non‐equilibrium simulations using the fluctuation–dissipation theory or the relation proposed by Jarzynski has attracted much attention. Although the Jarzynski estimator has poor convergence properties for simu