| EPSRC Reference: |
EP/K039296/1 |
| Title: |
SI2-CHE: Collaborative Research: Developing First Principles Monte Carlo Methods for Reactive Phase and Sorption Equilibria in the CP2k Software Suite |
| Principal Investigator: |
Slater, Professor B |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
UCL |
| Scheme: |
Standard Research - NR1 |
| Starts: |
26 September 2013 |
Ends: |
25 September 2016 |
Value (£): |
390,310
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| EPSRC Research Topic Classifications: |
| Gas & Solution Phase Reactions |
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Summary on Grant Application Form |
Probing reactive equilibria at the molecular scale and elucidating reaction pathways are enduring and elusive goals in the chemical sciences. Here, we propose to transform the predictive capabilities of a leading first principles code, CP2K, by adding new functionality that will dramatically enhance its ability to predict phase equilibria and extricate detailed molecular insights underlying chemical reactions. The carefully assembled, international team of chemists, chemical engineers and computer scientists has unrivalled experience in developing, optimizing and applying the CP2K code and a proven record of implementing and exploiting novel simulation approaches. Successful implementation will be transformative for understanding and predicting free energy landscapes and product yields for reactive multi-phase systems and for identifying optimal reaction conditions and separation processes for sustainable chemistry.
The call to address grand challenges in the chemical sciences has been identified by EPSRC and NSF as a key, strategic initiative of national importance. The work proposed here underpins all sectors of the chemistry field, and in particular the EPSRC prioritised theme of Catalysis.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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