Support for the UKCP consortium

Lead Research Organisation: University of Liverpool
Department Name: Chemistry

Abstract

Many technological advances in modern day life are dependent upon the development of new materials or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasing significant role in this endeavour over recent years. The UK has been at the forefront of this new wave, and the UKCP consortium has played an important part, in both developing computer codes and algorithms, and exploiting these new advances to increase our understanding of many industrially relevant materials and processes.

The preferred mechanism for providing computational resources on HECToR is via HPC Consortia, and UKCP is onesuch, containing 19 different nodes. Each node is a different University Department and is represented by one key academic - see the "Linked Proposals" or the Track Record for a complete list of current members of UKCP. This proposal seeks computational support for a large body of research (see "Other Support") with a substantial allocation of HECToR resources and also the support of a named PDRA. The PDRA will assist with training and supporting different members of the consortium in using the principle codes used within the consortium (e.g. CASTEP), and also develop some of the new code features required to complete some of these projects.

The research described in this proposal will make significant impacts on many areas of future technology, such as the development of improved materials for battery electrodes, solar cells and hydrogen-storage materials, each of which will help the move towards zero-pollution cars in the future. Some very applied parts of the proposal will study superalloys for use in engine turbine blades, or the properties of glasses used for storing nuclear waste materials. Other parts of the proposal will study the structure of materials with high accuracy, including subtle effects like dispersion forces and quantum nuclear effects, which may lead to better materials in the future. Other projects focus on a better understanding of existing materials, such as the interaction of proteins and DNA, or the operation of ligand-gated ion channels in cells.

As part of this proposal, the researchers will have to develop new algorithms and theoretical improvements that will increase our simulation abilities, either by increasing the accuracy and reliability of calculations, or by enabling us to simulate bigger systems for longer. These will enable the next generation of simulations and further widen our computational horizons.

The research proposed does not easily fit into any of the traditional categories of 'physics' or 'chemistry' etc. Instead, the UKCP is a multi-disciplinary consortium using a common theoretical foundation to advance many different areas of materials-based science which has the potential for significant impact both in the short and long-term.

Publications

10 25 50
 
Description 2013/R3 International Exchanges
Amount £12,000 (GBP)
Funding ID IE131505 
Organisation The Royal Society 
Sector Academic/University
Country United Kingdom
Start 01/2014 
End 12/2016
 
Description Beijing Computational Science Research Centre External (Associate) Professorship
Amount ¥1,200,000 (CNY)
Organisation Ulster University 
Department Biomedical Sciences Research Centre
Sector Academic/University
Country United Kingdom
Start 01/2016 
End 12/2018
 
Description FP7 Energy.2013. 7.3.3: Understanding interfaces in rechargeable batteries and super-capacitors through in situ methods
Amount € 4,548,673 (EUR)
Funding ID 608502 
Organisation European Commission 
Department Seventh Framework Programme (FP7)
Sector Public
Country European Union (EU)
Start 09/2013 
End 08/2016
 
Description INSPIRE Physical Sciences: A synergy for next generation materials science
Amount £50,457 (GBP)
Funding ID EP/K036408/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Academic/University
Country United Kingdom
Start 04/2013 
End 09/2014
 
Description Impact Acceleration Account 2012
Amount £40,000 (GBP)
Funding ID EP/K503952/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Academic/University
Country United Kingdom
Start 04/2014 
End 12/2014
 
Description Kerr-gated Raman for the Characterisation of the Solid Electrolyte Interphase layer on Battery
Amount £40,000 (GBP)
Funding ID Kerr-gated Raman for the Characterisation of the Solid Electrolyte Interphase layer on Battery 
Organisation Science and Technologies Facilities Council (STFC) 
Sector Academic/University
Country United Kingdom
Start 11/2017 
End 02/2018
 
Description Newton Advanced Fellowship
Amount £104,550 (GBP)
Funding ID NAF\R1\180242 
Organisation The Royal Society 
Sector Academic/University
Country United Kingdom
Start 03/2018 
End 02/2021
 
Description Support for the UKCP consortium
Amount £763,330 (GBP)
Funding ID EP/P022189/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Academic/University
Country United Kingdom
Start 04/2017 
End 03/2021
 
Title Constrained Density Functional Theory in ONETEP 
Description Implementation of the constrained Density Functional Theory (cDFT) formalism in the linear-scaling DFT program ONETEP (www.onetep.org). The method allows first principles simulation of charge (spin, energy) transfer at extended photo-electro-chemical interfaces as present in electrochemical energy/power storage (batteries, supercapacitors) devices, photocatalysts for solar fuel generation, and photovoltaics junctions. 
Type Of Material Improvements to research infrastructure 
Year Produced 2012 
Provided To Others? Yes  
Impact The method has been recently started to be used by other groups (Dr. Hine in Cambridge, UK and Dr. L. Liu at the Beijing Computational Science Research Center, China) and the first collaborative scientific papers are being prepared 
URL http://www2.tcm.phy.cam.ac.uk/onetep/Main/Documentation
 
Title OD1 
Description Open Access Database on the potential of Imogolite Nanotubes as (co-)photocatalysts 
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
Impact The database is open access thence freely accessible to the whole world. To date, I am not aware of any impact (besides the accessibility of the database) directly linked to the dataset 
URL http://datacat.liverpool.ac.uk/53/
 
Title OD2 
Description Open Access data for "(Sub)surface Promoted Disproportionation and Absolute Band Alignment in High-Power LiMn2O4 Cathodes " 
Type Of Material Database/Collection of data 
Year Produced 2015 
Provided To Others? Yes  
Impact The database is open access thence freely accessible to the whole world. To date, I am not aware of any impact (besides the accessibility of the database) directly linked to the dataset 
URL http://datacat.liverpool.ac.uk/54/
 
Title OD3 
Description Open Access data for Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes 
Type Of Material Database/Collection of data 
Year Produced 2016 
Provided To Others? Yes  
Impact The database is open access thence freely accessible to the whole world. To date, I am not aware of any impact (besides the accessibility of the database) directly linked to the dataset 
URL http://datacat.liverpool.ac.uk/158/
 
Title OD4 
Description Open Access data for Variation in surface energy and reduction drive of a metal oxide lithium-ion anode with stoichiometry: a DFT study of lithium titanate spinel surfaces 
Type Of Material Database/Collection of data 
Year Produced 2016 
Provided To Others? Yes  
Impact The database is open access thence freely accessible to the whole world. To date, I am not aware of any impact (besides the accessibility of the database) directly linked to the dataset 
URL http://datacat.liverpool.ac.uk/209
 
Description LABTALK 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society
Year(s) Of Engagement Activity 2015
URL http://journals.iop.org/cws/article/jpcm/63813
 
Description Nature1 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society
Year(s) Of Engagement Activity 2015
URL http://www.nanowerk.com/nanotechnology-news/newsid=40988.php
 
Description Nature10 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society
Year(s) Of Engagement Activity 2015
URL http://www.rsc.org/chemistryworld/2015/08/buckyballs-c60-prove-magnetic-proposition-copper-stoner
 
Description Nature11 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society
Year(s) Of Engagement Activity 2015
URL http://www.spektrum.de/news/forscher-erzeugen-einen-kupfermagneten/1359545
 
Description Nature12 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society
Year(s) Of Engagement Activity 2015
URL http://www.nanometer.ru/2015/08/07/14389494876826_464989.html
 
Description Nature13 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society
Year(s) Of Engagement Activity 2015
URL http://www.futura-sciences.com/magazines/matiere/infos/actu/d/physique-cuivre-devient-magnetique-gra...
 
Description Nature14 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society
Year(s) Of Engagement Activity 2015
URL http://www.nanometer.ru/2015/08/07/14389494876826_464989.html
 
Description Nature2 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society
Year(s) Of Engagement Activity 2015
URL http://www.pro-physik.de/details/news/8230011/Magnetische_Verwandlung.html
 
Description Nature3 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society
Year(s) Of Engagement Activity 2015
URL http://phys.org/news/2015-08-molecular-non-magnetic-metals.html
 
Description Nature4 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society
Year(s) Of Engagement Activity 2015
URL https://www.sciencenews.org/article/buckyballs-turn-copper%E2%80%99s-magnetism
 
Description Nature5 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact Independent lay terms highlight of some of group's work
Year(s) Of Engagement Activity 2015
URL http://www.nature.com/news/non-magnetic-metals-turned-into-magnets-1.18129
 
Description Nature8 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society
Year(s) Of Engagement Activity 2015
URL http://www.bioportfolio.com/news/article/2421131/Beating-the-Stoner-criterion-using-molecular-interf...
 
Description Nature9 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Public/other audiences
Results and Impact General-audience outreach activity: lay terms description of part of the group research work and its importance on industry and society
Year(s) Of Engagement Activity 2015
URL http://www.tovima.gr/science/technology-planet/article/?aid=727932