Details of Grant

EPSRC Reference:

GR/M44453/01

Title:

CHEMREACT COMPUTING CONSORTIUM 1998-2001

Principal Investigator:

Other Investigators:

Pilling, Professor M	Balint-Kurti, Professor G	Connor, Professor JNL
Allan, Dr R	Law, Dr M	Hutson, Professor JM
Clary, Professor Sir D	Knowles, Professor PJ	Sokolovski, Dr D

Researcher Co-Investigators:

Project Partners:

Department:

Physics and Astronomy

Organisation:

UCL

Scheme:

Standard Research (Pre-FEC)

Starts:

01 January 1999

Ends:

28 February 2002

Value (£):

9,963

EPSRC Research Topic Classifications:

EPSRC Industrial Sector Classifications:

No relevance to Underpinning Sectors

Related Grants:

Panel History:

Summary on Grant Application Form

The ChemReact computing consortium will use ab initio quantum mechanical methods to predict rates of chemical reactions and collisional energy exchange processes. Highly excited bound and quasibound states of molecules will also be studied. The immense power of the newly purchase HPC97 massively parallel supercomputer will be harnessed to address specific problems in this area and is likely to lead to a significant breakthrough in the understanding and modelling of key processes. The consortium comprises the leading UK theorists in the rapidly developing area of heavy particle dynamics, augmented by scientists expert in the calculation of potential energy surfaces, combustion chemistry and the parallelisation of scientific codes. ChemReact has already parallelized codes which are available for immediate use, and new methods will be developed. Bottleneck problems in atmospheric and combustion chemistry, and astrophysics will be addressed. Collaborations with CCP6 will ensure rapid dissemination of any codes developed with the UK heavy particle dynamics community.

Key Findings

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Potential use in non-academic contexts

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Impacts

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Summary
Date Materialised

Sectors submitted by the Researcher

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Project URL:

Further Information:

Organisation Website: