Modelling of Advanced Functional Materials using Terascale Computing
Lead Research Organisation:
University College London
Department Name: Chemistry
Abstract
High Performance Computing offers exciting opportunities in understanding, developing and increasingly predicting the properties of complex materials; and there will be a step change in these opportunities with the advent of the HECToR facility. This proposal will build on the expertise in the UK Materials Chemistry Consortium in order to exploit this world leading facility in a wide-ranging programme of research in the chemistry and physics of functional materials, i.e. materials that have important properties and applications. The project will have seven main thematic areas. In the first, catalysis, we will develop realistic models of several key catalytic systems including those used in auto-exhaust catalysis. Surfaces and interfaces control many materials properties and processes including crystal growth and dissolution; simulations with HECToR offer unrivalled opportunities for developing detailed and realistic models. Research into environmental materials is developing rapidly and simulations offer new opportunities to probe problems such as the immobilisation of pollutants by minerals. Nano-chemistry has wide-ranging applications in both catalysis and electronics and large-scale simulations are essential to understand fundamental structural and electronic properties. Biomaterials science is emerging as a particularly challenging and exciting field and simulations will solve problems ranging from the properties of bone-materials composites to the fundamental processes of biomineralisation. Energy materials are clearly of key importance and simulations with HECToR offer the opportunity of rapid progress especially in the fields of fuel cells, solid state batteries and materials for nuclear reactors. The field of quantum devices poses major challenges relating to the fundamental electronic structure of materials that can be solved using the large-scale simulations that HECToR will enable. To undertake these difficult and challenging simulations we will need computer code that is optimised for performance on the HECToR facility, and the project will play a leading role in the development of code, which can exploit the new facilities.
Publications
Liu L
(2012)
Reply to "Comment on `Structure and dynamics of liquid water on rutile TiO 2 (110)' "
in Physical Review B
Oberhofer H
(2012)
Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures.
in Physical chemistry chemical physics : PCCP
Watkins M
(2011)
Role of water in atomic resolution AFM in solutions.
in Physical chemistry chemical physics : PCCP
Tompsett DA
(2014)
Rutile (ß-)MnO2 surfaces and vacancy formation for high electrochemical and catalytic performance.
in Journal of the American Chemical Society
McLeod JA
(2012)
Selective response of mesoporous silicon to adsorbants with nitro groups.
in Chemistry (Weinheim an der Bergstrasse, Germany)
Briggs M
(2013)
Shape Prediction for Supramolecular Organic Nanostructures: [4 + 4] Macrocyclic Tetrapods
in Crystal Growth & Design
Zwijnenburg MA
(2013)
Shedding Light on Structure-Property Relationships for Conjugated Microporous Polymers: The Importance of Rings and Strain.
in Macromolecules
Butchosa C
(2014)
Shining a Light on s -Triazine-Based Polymers
in The Journal of Physical Chemistry C
Christie J
(2010)
Short-Range Structure of Yttrium Alumino-Silicate Glass for Cancer Radiotherapy: Car-Parrinello Molecular Dynamics Simulations
in Advanced Engineering Materials
Kyriakou G
(2014)
Significant quantum effects in hydrogen activation.
in ACS nano
Sanches F
(2013)
Simulating Constant Current STM Images of the Rutile TiO 2 (110) Surface for Applications in Solar Water Splitting
in MRS Proceedings
Fang H
(2013)
Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN) 2
in Physical Review B
Clark J
(2014)
Sodium-ion battery cathodes Na 2 FeP 2 O 7 and Na 2 MnP 2 O 7 : diffusion behaviour for high rate performance
in J. Mater. Chem. A
Saiful Islam M
(2011)
Solid-State Materials for Clean Energy: Insights from Atomic-Scale Modeling
in MRS Bulletin
Tocci G
(2014)
Solvent-Induced Proton Hopping at a Water-Oxide Interface.
in The journal of physical chemistry letters
McLeod J
(2012)
Spectroscopic characterization of a multiband complex oxide: Insulating and conducting cement 12CaO · 7Al 2 O 3
in Physical Review B
Clément RJ
(2012)
Spin-transfer pathways in paramagnetic lithium transition-metal phosphates from combined broadband isotropic solid-state MAS NMR spectroscopy and DFT calculations.
in Journal of the American Chemical Society
Demont A
(2010)
Stabilization of a Complex Perovskite Superstructure under Ambient Conditions: Influence of Cation Composition and Ordering, and Evaluation as an SOFC Cathode
in Chemistry of Materials
Butler K
(2012)
Stoichiometrically graded SiN x for improved surface passivation in high performance solar cells
in Journal of Applied Physics
Walsh A
(2011)
Strontium migration assisted by oxygen vacancies in SrTiO 3 from classical and quantum mechanical simulations
in Physical Review B
Dufton JT
(2012)
Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells.
in Physical chemistry chemical physics : PCCP
Brivio F
(2013)
Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles
in APL Materials
Chappell HF
(2013)
Structural changes in zirconolite under a-decay.
in Journal of physics. Condensed matter : an Institute of Physics journal
Lizárraga R
(2011)
Structural characterization of amorphous alumina and its polymorphs from first-principles XPS and NMR calculations
in Physical Review B
Zhai Y
(2011)
Structural diversity and electronic properties of Cu 2 Sn X 3 ( X = S , Se): A first-principles investigation
in Physical Review B
Daraszewicz S
(2013)
Structural dynamics of laser-irradiated gold nanofilms
in Physical Review B
Janssen Y
(2012)
Structural modulation in the high capacity battery cathode material LiFeBO3.
in Journal of the American Chemical Society
Di Tommaso D
(2010)
Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations.
in Physical chemistry chemical physics : PCCP
Murphy CJ
(2014)
Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces.
in The Journal of chemical physics
Armstrong AR
(2011)
Structure and lithium transport pathways in Li2FeSiO4 cathodes for lithium batteries.
in Journal of the American Chemical Society
Toton D
(2010)
Structure of InSb(001) surface.
in Journal of physics. Condensed matter : an Institute of Physics journal
Goryl G
(2010)
Structure of the indium-rich InSb(001) surface
in Physical Review B
Woodley S
(2009)
Structure Prediction of Ternary Oxide Sub-Nanoparticles
in Materials and Manufacturing Processes
Walsh A
(2010)
Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory
in Journal of Materials Chemistry
Jennings P
(2013)
Structures of small Ti- and V-doped Pt clusters: A GA-DFT study
in Computational and Theoretical Chemistry
Zhang KH
(2010)
Surface energies control the self-organization of oriented In2O3 nanostructures on cubic zirconia.
in Nano letters
Pan D
(2010)
Surface energy and surface proton order of the ice Ih basal and prism surfaces.
in Journal of physics. Condensed matter : an Institute of Physics journal
Walsh A
(2011)
Surface oxygen vacancy origin of electron accumulation in indium oxide
in Applied Physics Letters
Tilocca A
(2010)
Surface signatures of bioactivity: MD simulations of 45S and 65S silicate glasses.
in Langmuir : the ACS journal of surfaces and colloids
Pussi K
(2012)
Surface structure of In2O3(111) (1×1) determined by density functional theory calculations and low energy electron diffraction
in Surface Science
Turner DL
(2012)
Synthesis, characterization, and calculated electronic structure of the crystalline metal-organic polymers [Hg(SC6H4S)(en)]n and [Pb(SC6H4S)(dien)]n.
in Inorganic chemistry
Howard M
(2013)
Synthesis, conductivity and structural aspects of Nd3Zr2Li7-3xAlxO12
in Journal of Materials Chemistry A
Corsetti F
(2011)
System-size convergence of point defect properties: The case of the silicon vacancy
in Physical Review B
Booyens S
(2014)
The adsorption and dissociation of CO on Fe(111)
in Surface Science
Chen B
(2013)
The band structure of WO3 and non-rigid-band behaviour in Na0.67WO3 derived from soft x-ray spectroscopy and density functional theory.
in Journal of physics. Condensed matter : an Institute of Physics journal
Bradley S
(2013)
The behaviour of oxygen at metal electrodes in HfO2 based resistive switching devices
in Microelectronic Engineering
Thetford A
(2011)
The decomposition of H 2 O 2 over the components of Au/TiO 2 catalysts
in Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
Tilocca A
(2011)
The initial stages of bioglass dissolution: a Car-Parrinello molecular-dynamics study of the glass-water interface
in Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
Downing CA
(2013)
The interaction of hydrogen with the {010} surfaces of Mg and Fe olivine as models for interstellar dust grains: a density functional theory study.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Description | The Materials Chemistry Consortium is a broadly based but coherent grouping comprising 36 university groups, which exploits High Performance Computing (HPC) in key areas of the chemistry and physics of materials. The emphasis is on modelling at the atomic and molecular level but with growing links to models at larger length and time scales. Founded in 1994, the Consortium's scientific remit has proved to be highly dynamic with the recruitment of new members and the development of new themes, which include Biomaterials, Nano and Defect Science, Surfaces and Interfaces, Catalysis, Environment, Quantum Devices, and Energy. Outputs include the development and optimisation of internationally leading materials modelling software for HPC, as well as discoveries (e.g. mechanism of phenomena, and the prediction of structure and properties of new or synthesised materials) made upon using these codes within the seven themes listed above. The work of the consortium has generated over 300 publications in leading scientific journals. |
Exploitation Route | The work of the consortium has relevance and importance to the economy, including manufacturing and pharmaceuticals, General Public and policy makers. The impact of the work of the Materials Chemistry Consortium is substantial and widespread as materials performance underpins a large sector of industry. The development of impact is further fostered by the strong links between the consortium and industrial groups. |
Sectors | Chemicals,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
URL | http://www.ucl.ac.uk/klmc/mcc |
Description | The project has had major impact on a wide range of academic and industrial groups by both developing software for HPC applications and by its extensive applications programme. The themes within the consortium include several areas of high economic and societal impact including energy materials, catalysis and biomaterials. The members of the consortium have several collaborative projects with industrial laboratories in the chemicals and pharmaceuticals sectors. The consortium model for HPC enabled science is recognised as an effective vehicle for exploiting these resources and has assisted the development of policy for HPC development and applications. |
Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
Impact Types | Societal,Economic,Policy & public services |
Description | HIGH END COMPUTING CONSORTIA |
Amount | £384,733 (GBP) |
Funding ID | EP/L000202/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 11/2013 |
End | 10/2018 |
Title | Materials modelling Software optimised for HPC platforms |
Description | We have optimised a range of extensively used materials modelling codes for use on HPC platforms |
Type Of Material | Computer model/algorithm |
Year Produced | 2006 |
Provided To Others? | Yes |
Impact | The impact is very wide as it enables many academic and industrial users to optimise their use of HPC platforms |
URL | http://www.ucl.ac.uk/klmc/mcc |
Description | DL_Software |
Organisation | Science and Technologies Facilities Council (STFC) |
Department | ISIS Neutron and Muon Source |
Country | United Kingdom |
Sector | Academic/University |
PI Contribution | We are contributing expertise and know-how assistance to two research programs of: - dynamics in zeolites at the Catalysis Hub at Harwell Innovation Centre (PhD student) - dynamics of water and water models potential refinement for water in confined space at ISIS (RAL International Fellow) |
Collaborator Contribution | Based on these two collaborations we have received substantial funding to advance the functionality and versatility of DL_FIELD and DL_ANALYSER |
Impact | Based on these two collaborations we have received substantial funding to advance the functionality and versatility of DL_FIELD and DL_ANALYSER |
Start Year | 2018 |
Description | DL_POLY CECAM Extended Software Development Workshop for Atomistic, Meso- and Multiscale Methods on HPC Systems, 6-7 Sep 2018 |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | DL_POLY CECAM Extended Software Development Workshop for Atomistic, Meso- and Multiscale Methods on HPC Systems. |
Year(s) Of Engagement Activity | 2018 |
Description | DL_POLY'S 25TH ANNIVERSARY SPECIAL MEETING- 3rd November 2017 @ Chicheley Hall |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | The event was organised to celebrate the DL_POLY project anniversary and its successes with former and current project contributors and stakeholders. Molecular Simulation Special Issue To celebrate the project anniversary we have organised a Molecular Simulation special issue "DL_POLY: Twenty five years of molecular dynamics evolution". The papers will be refereed and will focus on modelling, methodology or numerical/algorithm/software developments related to or carried out with the help of DL_POLY (or its spinoffs DL_MULTI, DL_MESO_DPD). We are looking for high standard unpublished research as well as new angle reflections and summaries of recently published research (with appropriate citations and acknowledgements to originally published work) Submission Site Information for authors The submission deadline is at the end of January 2018. PROGRAMME 3 November 2017 08.30-09.00 Registration with Tea/Coffee 09.00-09.05 Official opening (Ilian Todorov) Chair: Ilian Todorov 09.05-09.35 Prof. Martin Dove (QMUL) - Molecular dynamics simulations of carbon capture by porous hybrid materials 09.40-10.10 Dr. Patrice Bordat (University of Pau) - Solvation and free energy module implemented in DL_POLY: Study for a preferential CO2/CH4 adsorption in silica monoliths 10.15-10.35 Tea/Coffee Break Chair: Tim Forester 10.40-11.10 Prof. John Harding (University of Sheffield) - Understanding biomineralisation: what has DL_POLY ever done for us? 11.15-11.45 Dr. Simone Melchionna (ISC-CNR) - Proteins and multiscale biology: the long time legacy of DL_POLY 11.50-12.20 Prof. Richard Catlow (UCL/University of Cardiff) - Molecular dynamics in Catalytic systems 12.25-13.25 Lunch Chair: Maurice Leslie 13.30-14.00 Dr. Kostya Trachenko (QMUL) - Using DL_POLY to understand radiation damage effects and soft matter (glasses, liquids, supercritical fluids) 14.05-14.35 Dr. P.-L. Chau (Institut Pasteur) - General Anaestheics and Membrane Interactions 14.40-15.10 Dr. David Quigley (University of Warwick) - The Hackademic Approach to Simulations with DL_POLY 15.10-15.30 Tea/Coffee Break Chair: Neil Allan 15.35-16.05 Prof. Steve Parker (University of Bath) - Atomistic Simulations of Oxide and Mineral Interfaces 16.10-16.40 Prof. Martyn Guest (University of Cardiff) - DL_POLY - A Performance Overview; Analysing, Understanding and Exploiting available HPC Technology 16.45-17.25 Closing Remarks by Prof. William Smith - A Short History of DL_POLY |
Year(s) Of Engagement Activity | 2017 |
URL | https://www.ccp5.ac.uk/events/dl_poly_25 |
Description | DL_Software:: DL_POLY introduction and training - PRACE Winter School 2018 - Winter School on Computational Chemistry, Biochemistry and Medicinal chemistry - Methods and Tools, NCSA, Bulgaria, 26-29 November 2018 (invited speaker) |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | The School aims to discuss the methodologies, numerical methods and their implementation used by the state-of-the-art codes in the HPC environment. The use of Computational (incl. HPC) methods and tools in the fields of Chemistry, Biochemistry and Materials science, areas in which the academics in Bulgaria have shown visible progress recognized globally will be demonstrated and exposed. The attendants will learn the different techniques and their implementation in various codes, as well as will acquire the results that can be attained on the most recent HPC architectures. A particular focus will be the next technological developments and the possibilities that will be opened to chemists, biochemists and material scientists. Conditions for discussion and interaction with lecturers will be provided. We shall bring the experiences of the UK's Hartree Centre and the STFC Scientific Computing Department to show that knowledge exchange between scientists with different academic experience and between academia and industry is the facilitation process for setting collaborative projects in which academic and industrial interests, experiments, HPC modeling and application development meet to provide drive for one another. A number of examples where the use of HPC modeling has been essential in solving scientific problems at atomic and molecular level will be present. A basic introduction and training in some of the HPC applications developed at Daresbury Laboratory, relevant to collaborative projects of both academic and industrial nature it will also be provided. The program is free of charge (not including travel and accommodation). For the hands-on sessions, participants are expected to bring their own laptops. Applications are open to researchers, academics and industrial researchers residing in PRACE member countries, and European Union Member States and Associated Countries. All lectures and training sessions will be in English. |
Year(s) Of Engagement Activity | 2018 |
URL | http://scc.acad.bg/ncsa/index.php/en/levents/prace-winter-school-2018 |
Description | International CoSeC Review panel, 16-18 October in London |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Policymakers/politicians |
Results and Impact | Review the past 11 years of outcomes and contributions to CCP and HEC funding into the work of my institution and in particular within DL_Software. |
Year(s) Of Engagement Activity | 2018 |
Description | Invited Talk - Radiation Damage Studies @ CCP5/CCP_BIOSIM MOLECULAR SIMULATION AND SOFTWARE TRAINING SCHOOL - MATERIALS AND BIOMOLECULES (UNIVERSIDAD DEL NORTE, BARRANQUILLA, COLOMBIA DATE: 25 - 29 JUNE 2018) |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | The talk was a complementary demonstration of DL_Software capabilities employed in personal research on behaviour of range of solid materials under irradiation. |
Year(s) Of Engagement Activity | 2018 |
URL | https://www.ccp5.ac.uk/ccp5-ccpbiosim-school |
Description | SLA International Review - Technopolis Ltd inteview (25 July 2018), international panel interview (17 October 2018, London) |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Policymakers/politicians |
Results and Impact | The SLA International review accounts for the progress of the CoSeC program complementing CCPs and HECs in the UK acadeima. |
Year(s) Of Engagement Activity | 2018 |
Description | What matters about matter: Artificial design and virtual experiments - Chemistry@DL Public Engagement - May 2018 |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Regional |
Primary Audience | Public/other audiences |
Results and Impact | Public lecture about the Chemistry aspects of computers, software and research carried out by the Computational Chemistry Group at STFC Daresbury Laboratory. |
Year(s) Of Engagement Activity | 2018 |
URL | https://stfc.ukri.org/files/daresbury-talking-science-2018-2019/ |