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Journal Article

Erratum: "Modeling crystal growth from solution with molecular dynamics simulations: Approaches to transition rate constants" [J. Chem. Phys. 136, 034704 (2012)]

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Reilly,  Anthony
Chair for Process Systems Engineering, Technische Universität;
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Reilly, A., & Briesen, H. (2012). Erratum: "Modeling crystal growth from solution with molecular dynamics simulations: Approaches to transition rate constants" [J. Chem. Phys. 136, 034704 (2012)]. The Journal of Chemical Physics, 137: 059901. doi:10.1063/1.4742760.


Cite as: https://hdl.handle.net/11858/00-001M-0000-000E-AFA3-2
Abstract
The feasibility of using the molecular dynamics (MD) simulation technique to study crystal growth
from solution quantitatively, as well as to obtain transition rate constants, has been studied. The
dynamics of an interface between a solution of Lennard-Jones particles and the (100) face of an
fcc lattice comprised of solute particles have been studied using MD simulations, showing that MD
is, in principle, capable of following growth behavior over large supersaturation and temperature
ranges. Using transition state theory, and a nearest-neighbor approximation growth and dissolution
rate constants have been extracted from equilibrium MD simulations at a variety of temperatures. The
temperature dependence of the rates agrees well with the expected transition state theory behavior.