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EP/K039296/1 - SI2-CHE: Collaborative Research: Developing First Principles Monte Carlo Methods for Reactive Phase and Sorption Equilibria in the CP2k Software Suite

Research Perspectives grant details from EPSRC portfolio

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Dr B Slater EP/K039296/1 - SI2-CHE: Collaborative Research: Developing First Principles Monte Carlo Methods for Reactive Phase and Sorption Equilibria in the CP2k Software Suite

Principal Investigator - Chemistry, University College London

Other Investigators

Mr I Bethune, Co InvestigatorMr I Bethune

Dr A Carter, Co InvestigatorDr A Carter

Professor M Sprik, Co InvestigatorProfessor M Sprik

Scheme

Standard - NR1

Research Areas

Chemical Reaction Dynamics and Mechanisms Chemical Reaction Dynamics and Mechanisms

Start Date

05/2013

End Date

05/2016

Value

£390,310

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Grant Description

Summary and Description of the grant

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.

Structured Data / Microdata


Grant Event Details:
Name: SI2-CHE: Collaborative Research: Developing First Principles Monte Carlo Methods for Reactive Phase and Sorption Equilibria in the CP2k Software Suite - EP/K039296/1
Start Date: 2013-05-16T00:00:00+00:00
End Date: 2016-05-15T00:00:00+00:00

Organization: University College London

Description: 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 ...