Sustainable domain-specific software generation tools for extremely parallel particle-based simulations
Lead Research Organisation:
University of Nottingham
Department Name: Sch of Chemistry
Abstract
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Publications
Aguado-Ullate S
(2014)
A theoretical study of the activity in Rh-catalysed hydroformylation: the origin of the enhanced activity of the p-acceptor phosphinine ligand
in Catal. Sci. Technol.
Baker JA
(2011)
Molecular Dynamics Simulations Using Graphics Processing Units.
in Molecular informatics
Baker JA
(2014)
Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide.
in Faraday discussions
Hirst JD
(2014)
Molecular simulations and visualization: introduction and overview.
in Faraday discussions
| Description | We have developed computational methodology for speeding up simulations of supercritical carbon dioxide, an environmentally-friendly solvent. A better theoretical understanding of its properties and interactions with other molecules could potentially improve its utility in practical applications. |
| Exploitation Route | Further simulation studies may be facilitated. |
| Sectors | Chemicals |
| Description | The primary research has been published in Faraday Discussions. The software development is available through the widely-available LAMMPS molecular simulation package. |
| First Year Of Impact | 2014 |
| Sector | Chemicals |
| Impact Types | Economic |
| Description | PSL |
| Organisation | Imperial College London |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Discussion of research ideas |
| Collaborator Contribution | Discussion of research ideas |
| Impact | Award of computer time on Hector. |
| Start Year | 2010 |