Developing DL_POLY Molecular Dynamics Simulation code to tackle challenging problems in science and technology

Lead Research Organisation: Queen Mary, University of London
Department Name: Physics

Abstract

Molecular dynamics (MD) simulation is an important tool widely used nowadays to understand the properties of many systems, alongside with experiments and theory. In several important applications, it is necessary to simulate systems of very large sizes approaching a micrometer. At these scales, many important physical processes operate that could not be studied before in MD simulations. Importantly, these processes include radiation damage effects due high energy recoils in materials used to encapsulate nuclear waste and in future fusion reactors. The research into these processes is currently very topical, as the UK government as well as others realise the importance of energy-related and environmental research.Recent advances in MD simulations and the availability of the cutting-edge high-performance computing, we are now in a position to simulate very large systems. However, there are several important obstacles related to our ability to efficiently run and analyse the results, and to turning these recent advances into an operational and useful simulation tool. One important problem is that the traditional way of writing out the trajectory file is no longer feasible due to the impractical file sizes generated and writing to disk times. Another problem that is specific to radiation damage simulations is that our current general-purpose MD code, DL_POLY, does not capture the essential physics of the process, electronic energy loss.This proposal aims at removing these obstacles by developing our high-performance MD DL_POLY code. We will develop the code to analyse many important physical properties on the fly, thus avoiding the need to operate with files of impractical sizes. We will also implement the recent algorithm of the electronic energy losses as a new general feature of the code. This will enable us to run radiation damage simulations of high energy operable in materials that are currently considered as encapsulation matrices for nuclear waste and in materials to be used in future fusion reactors. As a result, we will obtain physical insights into the impact of radiation damage on material performance. In combination with experiments by our project partners, the results of our MD simulations will provide for the predictive models of materials behaviour under irradiation and establish physical implications for the future applications of these materials.Apart from the benefit to the academic and industrial community working in the area of energy and environment, the results of our research will be important to a wider community of MD simulations. This community will benefit from the new features of the MD code capable of running and analysing the results of very large systems.

Planned Impact

In summary, the impact will consist of several main components: (a) The results of this project will have an impact on the academic and industrial community researching into the radiation damage effects in materials used for the encapsulation of nuclear waste and materials in fusion reactors. These researchers will obtain the developed HPC DL_POLY software enabling them to run and analyse the effects of radiation damage in a range of materials of interest; (b) Using the developed HPC DL_POLY code, we will perform MD simulations of very high energy in several important materials, and discuss the obtained results and implications in publications and using other pathways. The academic and industrial community will benefit from the new results that we will obtain. In combination with experiments carried out by our project partners, the results of our MD simulations will provide for the predictive models of materials behaviour under irradiation. In points (a) and (b), the impact will be eventually linked to the economic and societal changes, through the safe encapsulation of nuclear waste and corresponding reduction of the risk of environmental hazards, the associated sustainability of carbon-free nuclear energy and to the feasibility of future fusion energy which the holds the promise of making a large difference to the supplies of green energy. In addition, the impact on the safe encapsulation of hazardous highly-radioactive nuclear waste will have important implications for public health, environmental protection, the quality of life as well as national security. Therefore, this research will impact on policy makers in these important areas. In the UK in particular, energy and environment are the energy and environment are the long-term priority areas for funding by the government, including by EPSRC and other Research Councils. The advances in these areas will therefore lead to the economic competitiveness of the UK. (c) We will implement several features in the HPC DL_POLY code that will have an impact on a general community involved in MD simulations beyond radiation damage. These features will be used to calculate several important physical properties of very large systems on the fly. DL_POLY is a flagship MD code in the UK, available for free to the UK academic users and to all other users for a small fee. Since 2006, DL_POLY has had 5760 license registrations and 583 of those were from the UK. In 2009, DL_POLY has acquired 165 UK licences. The licence holders include both academic and industrial users. The latter include large industries such as Shell and Pfizer. The outcome of this proposal will therefore have a quick impact on industry. As well as in points (a-b), the impact of this component will eventually translate into the socio-economic impact in terms of better understanding technologically important materials and systems and their use for the benefits of the economy and society. Finally, the post-doc on this project and a PhD student we propose to involve (with funding already secured) will acquire important skills enabling them to contribute to the currently important areas of energy and environment.

Publications

10 25 50

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Chappell HF (2013) Structural changes in zirconolite under a-decay. in Journal of physics. Condensed matter : an Institute of Physics journal

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Smith W (2020) Molecular simulation and the collaborative computational projects in The European Physical Journal H

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Trachenko K (2012) Modeling high-energy radiation damage in nuclear and fusion applications in Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

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Yang C (2014) Solid-state diffusion in amorphous zirconolite in Journal of Applied Physics

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Zarkadoula E (2014) High-energy radiation damage in zirconia: Modeling results in Journal of Applied Physics

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Zarkadoula E (2014) Electronic effects in high-energy radiation damage in iron. in Journal of physics. Condensed matter : an Institute of Physics journal

 
Description The appetite of modellers to study ever larger systems is constantly growing but many interesting systems and effects require large system sizes. We have addressed the problem of modelling condensed matter systems of very large sizes, and implemented several novel algorithms in our flagship code, DL_POLY, to compute important properties of very large systems.

The new developments were made available to about 15,000 license holders of DL_POLY, 2,000 of which are in the UK.
Exploitation Route Our developments enable modellers to compute and study system properties where it is important to simulate very large system sizes. This community includes physics, chemistry, materials science, engineering and biology. Many of these simulations are predictive and enable proposing new experiments on large systems such as cracks, biomolecules, proteins and so on.
Sectors Aerospace, Defence and Marine,Chemicals,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology

URL http://www.scd.stfc.ac.uk/SCD/44516.aspx
 
Description Many of licenses of DL_POLY are held by industries including by large multinational companies such as Pfizer which have been using new developments and functionalities of the new code. The National Decommissioning Authority has been using our new code to simulate potential materials to be used to safely encapsulate nuclear waste from power stations. The industrial include HPC vendors who use it for machine testing and evaluation purposes when there are HPC tender exercises. In March 2016 AWE, which is a Crown company, has acquired access to the full CCP5 software library (including DL_POLY_4). As part of an on an EC FP7 funding between 2011-2014 DL_POLY_4 was used as GridBean in a UNICORE framework demonstration for work-flows by University of Patras, Greece, for polymers melts modelling supervised by Sony Germany (FP7 partner).
First Year Of Impact 2013
Sector Aerospace, Defence and Marine,Chemicals,Digital/Communication/Information Technologies (including Software),Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology
Impact Types Societal,Economic

 
Description Collaborative work with the International Atomic Energy Agency of the United Nations
Geographic Reach Multiple continents/international 
Policy Influence Type Participation in a advisory committee
Impact I served on a 4-member panel of international experts involved in producing a policy document for the International Atomic Energy Agency of the United Nations. The policy document deals with the issues of encapsulating of nuclear waste, and I was responsible for the modelling part of this work. I used the results and methods we developed under this EPSRC grant.The policy document is now complete and will be sent to the UN member states.
 
Description EPSRC Software Strategy Workshop October 2016 London
Geographic Reach National 
Policy Influence Type Participation in a national consultation
Impact EPSRC Software Sustainability and Best Practices Workshop
 
Description First RSE Conference - 15-16 September 2016 @ Manchester
Geographic Reach Multiple continents/international 
Policy Influence Type Membership of a guideline committee
Impact I was elected at the first voted for UK RSE Executive Committee to advise on its own future and work towards the recognition and professionalisation of software development work within research environments; as UK and USA academia and other research institutions, as well as advise and influence EPSRC and NSFon these needs, the path to and implications when addressing them.
URL https://ukrse.github.io/conf2016
 
Description Funding of half of PhD studentship
Amount £35,000 (GBP)
Organisation Nuclear Decommissioning Authority NDA 
Sector Public
Country United Kingdom
Start 09/2012 
End 10/2015
 
Description Nuclear Energy University Programs (NEUP) US/UK Collaborative Funding Opportunity
Amount £1,034,429 (GBP)
Funding ID EP/R004870/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 12/2017 
End 12/2020
 
Description Royal Society Grant for International Collaboration
Amount £20,000 (GBP)
Funding ID IE141630 
Organisation The Royal Society 
Sector Charity/Non Profit
Country United Kingdom
Start 06/2015 
End 07/2017
 
Description uclear Energy University Programs (NEUP) US/UK Collaborative Funding Opportunity
Amount £1,034,429 (GBP)
Funding ID EP/R004870/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 12/2017 
End 12/2020
 
Description CCP5 Soft-Matter Student Placement - Masahiro Takenaga (Canon) @ Imperial University London 
Organisation Imperial College London
Department Department of Chemistry
Country United Kingdom 
Sector Academic/University 
PI Contribution Masahiro is interested in developing/understanding a conductive polymer "Ionic Liquid" composites for use in laser printers. How a Laser printer works: A photosensitive cylindrical drum is charged up (negative), then a laser beam projects an image of the page to be printed onto the drum. The areas exposed to the laser light lose their electrical charge (to various levels of intensity as a result of photoconduction. The drum now has a pattern of negatively charged and neutral areas, the negatively charged toner/(ink powder) is then bought close to the drum, the toner/ink particles move to stick onto the neutral areas of the drum surface, but are repelled from the negatively charged area. The toner/(powder)ink image is then transferred to an electrically conductive "transfer" belt. The belt is then brought into contact with paper, a positively charged transfer roller behind the paper helps to pull the negatively charged toner/ink off the belt and onto the paper. The image is then fixed to the paper by the application of heat and pressure (in the fuser assembly). We are interested in the conductive transfer belt. The belt is normally a polymer composite ie it has a polymer base and conductive additive component. A typical belt comprises a polyimide film with dispersed carbon black acting as the conductive component. However, manufacture is expensive. Moreover, the belt must have very precise electrical (and mechanical) properties The application to be investigated here is for a polyester and ionic-liquid composite system. The "ionic liquid" is doped into the polyester. The simplest polyester is a polymer chain with ester linkages, the plastic and fibre used in everyday items such as plastic bottles and clothing is poly(ethylene)terephthalate, (terephthalate is the old name for benzene-1,4-dicaroxylic acid). Both types of polymer matrix are of interest, that dominated by the alkyl groups and the other including aromatic linkers. Currently two ILs have been tested by Cannon [emim][NTf2] and [N1444][NTf2]. ILs of this type have various naming conventions, the cation emim or [C2C1im] is 1-ethyl-1-methylimidazolium and the anion NTf2 or TFSA is bis(trifluoromethylsulfonyl)imide or N(SO2CF3)2. Pure [emim][NTf2] exhibits good conductivity, but is expensive, while [N1444][NTf2] exhibits poor conductivity but is much cheaper. The better conductivity of the pure IL, [emim][NTf2] is unsurprising as this IL is less viscous than [N1444][NTf2]. In the real application the "IL" is heavily diluted into the polymer matrix, thus in this case we could imagine separated ions or ion-pairs in the polymer or even clusters of IL ions on the nanoscale. Within the polymer matrix the conductivity will be that of "dilute" IL ions within a polyester matrix, thus the viscosity of the polymer support should dominate molecular movement. However, individual interactions between the polymer functional groups and the IL may retard motion within the polymer. Experimental data shows that within the polyester matrix [emim][NTf2] still exhibits a higher conductivity than [N1444][NTf2]. This is unexpected as the imidazolium cation is expected to show a stronger interaction with the ester oxygen atoms (ie H-bonding) than the ammonium cation. The aim of the project is to understand the molecular level interactions between the IL ions and the polyester matrix. Why is the conductivity of [emim][NTf2] higher than that of [N1444][NTf2] in the polymer composite? Is there a better anion? Recently in many battery applications the [NTf2]¯ anion has been replaced with bis(fluorosulfonyl)imide the [FSI]¯ or [N(SO2F)2]¯ anion. Another aim of the project is to gain experience with molecular dynamics (MD) and quantum chemical (QC) techniques. Part 1. Week 1: Core part of MD project: set-up and run simulations of pure [emim][NTf2] and [N1444][NTf2]. The accuracy of the current force fields for dynamic properties is under debate (suggest at least a 20ns production run), however look at the diffusion of cations and anions. Compare this data with that known for [emim][NTf2] and [N1444][NTf2], see Lima_JCP_2016. We will want to extract small clusters for subsequent QC analysis. Week 2: perform similar calculations and analysis on [emim][FSI] and [N1444][FSI] Week 3: Analysis of the trajectoreis, look at the spatial distribution of the anions in the first shell around the cations, create the combined distribution function maps ... Week 4: perform calculations on [emim][NTf2] and [N1444][NTf2] interacting with a graphite surface. The graphite represents particles of carbon black, which is the "toner" used in the laser printing process. In addition the interaction of the aromatic imidazolium rings with the aromatic graphite surface will be very interesting, see Frolov_FaradayDiscuss_2012. Part 2. On return to Imperial. QC study of molecular level interactions. 3a First examine multiple stable conformers (as informed from the MD study) of ion pairs from [emim][X] and [N1222][X] where [N1222] is a more tractable cation for QC study than [N1444] and [X]= [FSI]¯ or [N(SO2F)2]¯ anions. Examine the interaction of the cation and anion, separatly and then as an ion-pair with ester functional groups, we will use methyl ester CH3C=OOCH3 as a model, and then extend to interaction with the aromatic groups.
Collaborator Contribution They gave a research portfolio and directions to the student.
Impact VISITING STUDENT WINS PRIZE FOR 'BEST ORAL PRESENTATION' AT SYMPOSIUM (1 AUGUST 2018) Masahiro Takenaga, who is undertaking a Master of Research (MRes) degree at Imperial College London, has been awarded a prize for his talk at a Molecular Science & Engineering MRes Symposium. His presentation was on the 'Investigation of viscosity in ionic liquids', a project which he has been working on with scientists from Collaborative Computational Project 5 (CCP5) at STFC's Daresbury Laboratory. Masahiro went to the Daresbury Laboratory to learn the science and art of molecular modelling. Under the supervision of Professor Ilian Todorov and Dr Vlad Sokhan, he was able to gain valuable experience and knowledge in modelling methodology. In his research with ionic liquids*, Masahiro used DL_POLY, a molecular dynamics software suite, developed by Professor Todorov's group at Daresbury through CCP5. Dr Sokhan imparted knowledge and know-how through one-to-one training, enabling Masahiro to apply advanced simulation methods to ionic liquids, giving him first-hand experience of DL_POLY's capability and setting milestones for his research. This helped Masahiro (pictured beside with Dr Patricia Hunt from Imperial College) to give a confident and entertaining presentation of his work at the MRes Symposium. The MRes students competed to give the best talk and were assessed by judges from both academia and industry against pre-defined criteria, including quality of slides and figures, pacing of the presentation, ability to explain clearly and concisely, how engaging the speaker was, and their ability to answer questions well. Masahiro is delighted to have won the prize, and thanked his tutors for their guidance and support. He said, "Thanks to the support from Daresbury Lab I have learned how to use the DL_POLY software, from generating input files to analysing the computed results. I started by learning about Linux shell, commands and directory structure before going on to the more advanced work with atomistic models, equations of motion and electrostatic interactions." He added, "These new skills enabled me to understand the properties of materials, which were difficult to study experimentally, and will enable me to design and create novel materials in my future work." Masahiro is continuing his MRes studies within the Hunt Research Group at Imperial College, under the supervision of Dr Patricia Hunt and Professor George Jackson. Notes: *Ionic liquids are a new type of solvent with many benefits to industry. For example, industrial machinery might run at a very high temperature, causing lubricants to boil off or chemically react with steel components. Ionic liquids remain stable and unreactive, so can enable devices to run at a wider range of temperatures. (Source: Hunt Research Group)
Start Year 2018
 
Description Merging TTM prototyping work with the assistance of Galvin Khiara at UCL 
Organisation University College London
Country United Kingdom 
Sector Academic/University 
PI Contribution Merging TTM prototyping work with the assistance of Galvin Khiara at UCL
Collaborator Contribution The fist EPSRC Software for the Future funding only brought up prototyping of the Two Temperature Model in DL_POLY. This collaboration tried to bring up to date that work and prepare it for merging so that it can be made official.
Impact Updating and making the Two Temperature Model fit for purpose. Multidisciplinary: Physics, Chemistry, Materisal, Engineering.
Start Year 2016
 
Description Multipolar Electrostatics - Henry Boateng at Bates College 
Organisation Bates College
Country United States 
Sector Academic/University 
PI Contribution The principal author of the general (Cartesian) multipolar electrostatics methodology is a visiting scientist at STFC. He has visited twice since the grant ended and has worked on improving the software implementation and solving numerical challenges (singularities) with respect to bridging the multipolar and Druder polarisation technologies.
Collaborator Contribution He has visited twice since the grant ended and has worked on improving the software implementation and solving numerical challenges (singularities) with respect to bridging the multipolar and Druder polarisation technologies.
Impact The outcome is software functionality, capability and quality. Multidisciplinary: Physics, Chemistry, Mathematics, Materials, Software.
Start Year 2015
 
Description SPME Electrostatics modernisation 
Organisation University of Oxford
Country United Kingdom 
Sector Academic/University 
PI Contribution This is part of the DL_POLY modernisation exercise and involves Ian Bush as the materials science EPSRC software fellow at Oxford University
Collaborator Contribution SPME Electrostatics verification, modularisation and general modernisation.
Impact SPME Electrostatics verification, modularisation and general modernisation.
Start Year 2018
 
Title DL_POLY 
Description Academic license 
Type Of Technology Software 
Year Produced 2013 
Open Source License? Yes  
Impact The new developments and functionalities of DL_POLY were related to simulating systems of very large sizes. The new code was distributed to about 15,000 license holders worldwide. 
URL http://www.scd.stfc.ac.uk/SCD/44516.aspx
 
Title DL_POLY_4 - PLUMED integrability 
Description Integrability with a third party open source library for metadynamics methodology 
Type Of Technology Software 
Year Produced 2016 
Open Source License? Yes  
Impact Increased usability and offering to vast range of new methodology developed by other communities. 
URL http://www.ccp5.ac.uk/DL_POLY/
 
Title Development of DL_POLY molecular dynamics programme 
Description The BSD 2-Clause License 
Type Of Technology Software 
Year Produced 2013 
Open Source License? Yes  
Impact First realistic simulations of radiation damage in fusion and fission reactors 
URL http://iopscience.iop.org/0953-8984/labtalk-article/53397
 
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 Lecture @ 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 Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Computational methods are a powerful tool that can be used to tackle problems inherent to research in all areas of natural sciences and engineering. They can be applied in fields such as material discovery, chemistry of reactions, biological processes and drug design among others. The versatility and wide range of applications of molecular simulations has led to these techniques being considered as the third methodology together with experiments and theoretical work to study processes in many areas of the physical sciences.
The CCP5/CCP_BioSim Molecular Simulation and Software Training School - Materials and Biomolecules, has as a main goal to provide researchers, PhD and Master students with training on the use of computational techniques used to simulate molecular systems. This school is intended mainly for newcomers to the science of molecular simulations and will provide a comprehensive introduction to the methodology, practical sessions and examples oriented to show the versatility of these methods. The practical sessions will give the attendees practice in internationally leading simulation codes which are free to use.
Year(s) Of Engagement Activity 2018
URL https://www.ccp5.ac.uk/ccp5-ccpbiosim-school
 
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 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 UKCOMES International Workshop on Mesoscale Simulation and Modelling @ The Royal Society, London, 5-6 November 2018 (Invited Speaker) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact DL_Software:: Challenges & Advances in Community Supported Materials Modelling Software
Year(s) Of Engagement Activity 2018
URL http://www.ukcomes.org/news-articles/UKCOMESInternationalWorkshop2018
 
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/