Understanding the stability and properties of bulk nanobubbles
Lead Research Organisation:
Science and Technology Facilities Council
Department Name: Scientific Computing Department
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
People |
ORCID iD |
| Ilian Todorov (Principal Investigator) |
| Description | Coupling of well API-ed plugin-able functionalities is possible in a realtively seamless way. This has necessitated changes in the thinking of how software infrastructures and software project pieces have to be written and documented in order to facilitate easy interfacing. |
| Exploitation Route | N/A |
| Sectors | Digital/Communication/Information Technologies (including Software) |
| 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 | QUB partner - Jorge Kohanoff, Gareth Tribello, Carles Triguero |
| Organisation | Queen's University Belfast |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | We are working on the same EPSRC grant to investigate nanobubbles phenomena. |
| Collaborator Contribution | They have been testing and employing our developments in their modelling of nanobubbles phenomena. |
| Impact | PLUMED integrability in DL_POLY_4. |
| Start Year | 2015 |
| 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/ |
| Description | "Four Day DL_SOFTWARE Workshop", 27-30 October 2015, NSCC, Guangzhou, China |
| 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 | DL_Software initiative funded by the CCP5/MCC/STFC and the British Council |
| Year(s) Of Engagement Activity | 2015 |
| Description | "Three Day DL_SOFTWARE Workshop and a Hack Day", 30 November-3 December 2015, STFC DL, UK |
| 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 | DL_Software activity flagshipped by CCP5 and MCC |
| Year(s) Of Engagement Activity | 2015 |
| URL | http://www.ccp5.ac.uk/events/ |
| Description | "Two Day DL_SOFTWARE Workshop", 21-23 October 2014, TNI, Cork, Ireland |
| 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 | DL_Software activity |
| Year(s) Of Engagement Activity | 2014 |
| URL | http://www.ccp5.ac.uk/ |
| Description | Computer Simulation for the Industrialist & Experimentalist |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | This meeting introduced simulation techniques to experimentalist and industrialists. It took place at DIAMOND. |
| Year(s) Of Engagement Activity | 2016 |
| 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 Hackday - Imperial College - 1 day |
| 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 | Enable participants to understand model setup procedures in order to speed up their research work. Provide advice and assistance how to modify DL_Software to meet their research needs. |
| Year(s) Of Engagement Activity | 2016 |
| URL | https://www.ccp5.ac.uk/events |
| Description | DL_Software Hackday - QMUL - 1 Day |
| 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 | This is a technical DL_Software workshop aim specifically for anyone who is interested to modify the existing DL_Software codes and tailor to their specific needs for their project work. Attendees will be given opportunity to interact directly with developers that will offer guidance and direction to accomplish this. In addition, the Hack Day is also reserved for those who may be interested to seek advice and help in various aspects of computational work that make use of DL_Software. For instance, simulation setup and model development, work flow scriptings such as job submissions, etc. |
| Year(s) Of Engagement Activity | 2017 |
| URL | https://www.ccp5.ac.uk/events/ |
| Description | DL_Software Training - Daresbury Laboratory - 3 days |
| 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 | Appreciation in providing advice and help in setting up and running simulations for the participants' research projects. Enable participants to use DL_Software to carry out their research work. |
| Year(s) Of Engagement Activity | 2016 |
| URL | https://www.ccp5.ac.uk/events |
| Description | DL_Software Training - Imperial College - 2 days |
| 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 | Appreciation in providing advice and help in setting up and running simulations for the participants' research projects. Enable participants to use DL_Software to carry out their research work. |
| Year(s) Of Engagement Activity | 2016 |
| URL | https://www.ccp5.ac.uk/events |
| Description | DL_Software Training - QMUL - 3 days |
| 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 | Provide software training and tuition to existing and potential users, giving opportunities to interact with the software developers. Provide advice in setting up and running participant's own project work. This event encourages the participant to have confidence to use DL_Software in their project work. |
| Year(s) Of Engagement Activity | 2017 |
| URL | https://www.ccp5.ac.uk/events/ |
| Description | HPC and Molecular Modeling and Simulation Outreach - 15 December 2017 @ Sandymoor School |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Schools |
| Results and Impact | STFC and science communities presentation to enthuse local school students to uptake further studies, student placements and have a career in the STEAM area. |
| Year(s) Of Engagement Activity | 2017 |
| Description | International CoSeC Review panel, 16-18 October 2018 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 | 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 |