Molecular Dynamics Simulation of Crystalline and Vitreous Silica

Takada, Akira

doi:10.1002/9781118144138.ch17

Cited by 1 publication

(1 citation statement)

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“…To demonstrate the validity of this method and to test its performance, we applied it to amorphous silica. Over the last two decades, silica has received an increasing interest from both theoretical and experimental studies, − which is motivated by both the heterogeneous chemical complexity of the SiO 2 system and by the number of fundamental applications of its derived devices. ,, For example, silica nanoparticles were proved to be an efficient material for various biomedical applications such as carriers of therapeutic agents and biomedical imaging or as catalyst support for various catalysts. , The characterization of amorphous silica by SSNMR thus provides valuable information about the atomic structure of these complex materials.…”

Section: Introductionmentioning

confidence: 99%

Ab InitioQuality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation

Cuny

Xie

Pickard

et al. 2016

J. Chem. Theory Comput.

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Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful experimental tools to probe the local atomic order of a wide range of solid-state compounds. However, due to the complexity of the related spectra, in particular for amorphous materials, their interpretation in terms of structural information is often challenging. These difficulties can be overcome by combining molecular dynamics simulations to generate realistic structural models with an ab initio evaluation of the corresponding chemical shift and quadrupolar coupling tensors. However, due to computational constraints, this approach is limited to relatively small system sizes which, for amorphous materials, prevents an adequate statistical sampling of the distribution of the local environments that is required to quantitatively describe the system. In this work, we present an approach to efficiently and accurately predict the NMR parameters of very large systems. This is achieved by using a high-dimensional neural-network representation of NMR parameters that are calculated using an ab initio formalism. To illustrate the potential of this approach, we applied this neural-network NMR (NN-NMR) method on the (17)O and (29)Si quadrupolar coupling and chemical shift parameters of various crystalline silica polymorphs and silica glasses. This approach is, in principal, general and has the potential to be applied to predict the NMR properties of various materials.

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