Replica exchange reactive molecular dynamics simulations of initial reactions in zeolite synthesis

ZF Jing and L Xin and H Sun, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 25421-25428 (2015).

DOI: 10.1039/c5cp03063c

Molecular simulation is a promising tool for the study of zeolite formation. However, sufficient sampling remains a grand challenge for the practical use of molecular simulation for this purpose. Here, we investigate the initial stage of zeolite synthesis under realistic conditions by using the replica-exchange method and the ReaxFF reactive force field. After a total simulation time of 480 ns, both energetic and structural properties approach convergence. Analyses of data collected at 600 K show that the inorganic structure directing agent NaOH promotes the aggregation of silicate, the formation of branched Si atoms and the formation of 5-membered rings. With the trajectories collected simultaneously at different temperatures, the effect of temperature is discussed.

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