Wonglakhon T, Zahn D (2021)
Publication Type: Book chapter / Article in edited volumes
Publication year: 2021
Publisher: Springer Science and Business Media Deutschland GmbH
Edited Volumes: Ammonothermal Synthesis and Crystal Growth of Nitrides
Series: Springer Series in Materials Science
City/Town: Cham
Book Volume: 304
Pages Range: 275-286
ISBN: 978-3-030-56305-9
DOI: 10.1007/978-3-030-56305-9_15
Molecular Simulations are increasingly entering the realm of materials syntheses. While pioneering studies were bound to simple models which could only address selected aspects of ‘real chemistry’ in the lab, recent advances in simulation methodology and computing hardware indeed paved the way to also modelling complex systems. Yet, we are hardly more than at the beginning of establishing molecular simulations as a routine tool for guiding syntheses. In the present contribution, we discuss the progress that has been made to understand ammonothermal syntheses of nitrides. This encompasses molecular dynamics simulations based on non-reactive force-fields—such as studies of liquid ammonia as a solvent, and its supercritical nature at high temperature and pressure. Moreover, we report on recent work on quantum and hybrid quantum/classical approaches for modelling the auto-protolysis of ammonia and ammonia protolyses in the course of metal ion solvation. This forms a basis for rationalizing the association of ion aggregates, size-induced proton transfer and the self-organization of amides, imides and nitrides from molecular simulations.
APA:
Wonglakhon, T., & Zahn, D. (2021). Molecular Simulations as Guides to Ammonothermal Syntheses of Nitrides—State of the Art and Perspectives. In Elke Meissner, Rainer Niewa (Eds.), Ammonothermal Synthesis and Crystal Growth of Nitrides. (pp. 275-286). Cham: Springer Science and Business Media Deutschland GmbH.
MLA:
Wonglakhon, Tanakorn, and Dirk Zahn. "Molecular Simulations as Guides to Ammonothermal Syntheses of Nitrides—State of the Art and Perspectives." Ammonothermal Synthesis and Crystal Growth of Nitrides. Ed. Elke Meissner, Rainer Niewa, Cham: Springer Science and Business Media Deutschland GmbH, 2021. 275-286.
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