Collaborative Computer Project: NMR Crystallography

Lead Research Organisation: University of Oxford
Department Name: Materials

Abstract

Numerous high impact societal issues require the intelligent design of novel materials, e.g. for next generation power sources, high-efficiency ecological materials and materials with optimal degradation/ recycling characteristics. Understanding atomic-level structure and dynamics is key to harnessing the properties of increasingly complex new materials, and this represents one of the major challenges across the physical sciences in the early 21st Century.

Solid-State Nuclear Magnetic Resonance (SSNMR) spectroscopy provides extremely detailed insights into ordered and disordered materials at the sub-nanometre scale. Recent exciting advances have allowed an evolution from empirical interpretations of measured parameters to a deeper understanding of materials structure and properties by merging experimental and in silico approaches. This has lead to the emerging field of "NMR crystallography", which we define here as the combined use of experimental NMR and computation to provide new insight, with atomic resolution, into structure, disorder and dynamics in the solid state.

The Collaborative Computer Project for NMR Crystallography will support a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers and application scientist by developing and integrating software across these area. These range from first-principles electronic structure predictions of the key NMR interaction tensors through to the simulation of nuclear spin interactions for direct comparison with experimental spectra. Through a flagship project the scope will be increased to cover paramagnetic systems, addressing materials for Li-ion batteries and catalysis. CCP-NC will leverage the RCUK investment in solid-state NMR infrastructure, and ensure that the UK remains at the forefront of this emerging discipline.

Planned Impact

We have identified a number of pathways by which the outputs of the proposed research will impact more widely than the more obvious academic research implications (which is detailed in the "Academic Beneficiaries" section). These additional routes include both economic and educational impact.

A direct impact is to companies who use solid-state NMR in-house. For example, the pharmaceutical companies such as GSK, AZ, Sanofi-Avensis all have in-house solid-state NMR spectrometers with experienced personnel as does Johnson Matthey in the field of catalysis.

A direct economic impact of this research is the potential for commercialisation of the outputs, particularly related to the development for paramagnetic NMR in the CASTEP software. Accelrys Inc. (see www.accelrys.com) provide a commercially supported version of the CASTEP software to Industrial users which is licensed from the CASTEP Developers Group.

In the longer term outputs of the project will also have indirect impact on researchers in Materials and Life Sciences who use information derived from NMR. These consist of both academics and industrial companies interested in developing new or better materials for a wide range of applications, e.g. for energy storage, fuel cell and battery related materials, for nuclear waste disposal, as catalysts, new bioactive materials.

The integrated NMR Crystallography software can be used for educational purposes. Many universities include courses on molecule/materials modelling at the undergraduate level, and the CCP-NC software enables linking to spectroscopy topics. The project will involve the training of post-graduate students and PDRA some of whom will go on to use these skills in industry (previous students and PDRA with the Investigators are carrying out NMR work at companies such as GSK, Johnson Matthey, and Agilent Technologies)

All of the investigators' institutions already have well established outreach programmes; for example, summer schools for high-school students. The wide areas of application touched by this proposal will feedback into these presentations, and we can use our expertise to further inform and inspire young people in science.

Publications


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Bühl M (2016) Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study. in Chemistry (Weinheim an der Bergstrasse, Germany)
Fernandes A (2016) Phase Composition and Disorder in La2(Sn,Ti)2O7 Ceramics: New Insights from NMR Crystallography. in The journal of physical chemistry. C, Nanomaterials and interfaces
Reddy GN (2015) An NMR crystallography study of the hemihydrate of 2', 3'-O-isopropylidineguanosine. in Solid state nuclear magnetic resonance
Sanz Camacho P (2015) Unusual intermolecular "through-space" j couplings in p-se heterocycles. in Journal of the American Chemical Society
Sneddon S (2014) Calculating NMR parameters in aluminophosphates: evaluation of dispersion correction schemes. in Physical chemistry chemical physics : PCCP
 
Description In its first funded period, CCP-NC has established itself, both within the UK and on the wider international stage, as the recognised body providing leadership and direction for computation in NMR crystallography:

(a) developed and release new tools for visualisation and processing of NMR parameters - linking together ab-initio calculations of NMR parameters with density matrix simulations of experimental spectra (MagresView, MagresPython);

(b) provide well attended workshops for the training of graduate students and postdoctoral researchers (in the past 3 years, 180 participants from 20 countries);

(c) organise and support scientific meetings (including hosting the 4th international SMARTER conference in Durham, Sept 2014; and bursaries to UK students to present their research at international meetings);

(d) reach out to cognate disciplines - a widening participation activity linking to powder X-ray diffraction and crystal structure prediction (that resulted in a paper in J. Phys. Chem. C on the combined use of powder X-ray diffraction and solid-state NMR data in the structure determination of a pharmaceutical material, and a paper featured as a "Hot Article" in CrystEngComm), and a workshop on modelling of disorder co-organized by CCP5.
Exploitation Route The integrated suite of NMR-Crystallography software will be of direct interest to the scientific instrument manufactures which specialise in magnetic resonance.
Sectors Aerospace, Defence and Marine,Chemicals,Education,Energy,Pharmaceuticals and Medical Biotechnology
URL http://www.ccpnc.ac.uk
 
Description The Collaborative Computational Project in NMR Crystallography (CCP-NC) supports a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers and application scientists by developing and integrating software across the area of NMR crystallography. A direct impact is to companies who use solid-state NMR in-house for characterisation of solid forms. For example, numerous the pharmaceutical companies have in-house solid-state NMR spectrometers with experienced personnel as do those in the field of catalysis.
First Year Of Impact 2013
Sector Chemicals,Education,Pharmaceuticals and Medical Biotechnology
Impact Types Societal,Economic
 
Description Durham Emergence Fellowship
Amount £50,000 (GBP)
Organisation Durham University 
Sector Academic/University
Country United Kingdom of Great Britain & Northern Ireland (UK)
Start 09/2014 
End 09/2015
 
Description eCSE
Amount £80,000 (GBP)
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Department ARCHER Service
Sector Academic/University
Country United Kingdom of Great Britain & Northern Ireland (UK)
Start 01/2016 
End 12/2016
 
Title CASTEP 
Description CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra. The 2014 release included code for non-collinear magnetism, spin-orbit coupling and the calculations NMR spin-spin (J) couplings. 
Type Of Technology Software 
Year Produced 2014 
Impact Widely used in academia and industry. The NMR functionality is widely used in the pharmaceutical industry. 
URL httP://www.castep.org
 
Title MagresView 
Description MagresView enables the visualisation of the output of the first principles calculation of NMR parameters. It also enables a user to compute euler angles, dipoler couplings. It provides 1-D and 2-D spectral simulations and provides an easy link to spin simulations for more sophisticated experiments. 
Type Of Technology Webtool/Application 
Year Produced 2013 
Impact Used for teaching NMR simulations at graduate level (CDT). 
URL http://www.ccpnc.ac.uk/magresview/