Details of Grant 

EPSRC Reference:	EP/D500524/1
Title:	Theoretical Investigations of surface chemistry in space
Principal Investigator:	Brown, Professor W
Other Investigators:	Catlow, Professor R Wander, Professor A
Researcher Co-Investigators:
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Department:	Chemistry
Organisation:	UCL
Scheme:	Standard Research (Pre-FEC)
Starts:	01 October 2005	Ends:	30 September 2008	Value (£):	240,433
EPSRC Research Topic Classifications:	Surfaces & Interfaces
EPSRC Industrial Sector Classifications:	No relevance to Underpinning Sectors
Related Grants:
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Summary on Grant Application Form
Astronomical observations have identified more than 130 different molecules in the star-forming regions of the interstellar medium (ISM). These molecules range from molecular hydrogen (H2), through simple molecules such as water (H20), methanol (CH3OH) and carbon dioxide (C02), right up to complicated long chain hydrocarbons. So how are such molecules formed? The harsh conditions in the ISM (very low temperatures and pressures) mean that almost all of the chemistry that we are familiar with does not work. There are, however, a few chemical processes, for example involving reactions between charged species, that can operate under these harsh conditions and these account for the formation of some of the observed molecules. However, several molecules (including H2, H2O and CH3OH) are present in the ISM in amounts that cannot be accounted for by gas phase reactions alone. In the last few years, astrochemists have realised that these molecules must instead be formed by reactions that occur on the surface of interstellar dust grains. Experiments are currently underway at UCL to investigate the formation of these molecules on surfaces which are suitable models of dust grains, by reacting species such as CO and H atoms to give CH30H. The reaction products are identified experimentally using a combination of surface infrared spectroscopy and mass spectrometry. The experiments are now at a stage where theoretical calculations are vital to enhance our understanding of the relevant surface processes. Hence, in this project, we are proposing to perform theoretical simulations of the catalytic reactions that form molecules such as H2O, CH3OH, CO2 and NH3, in order to gain a complete understanding of the reaction mechanisms. We will use state of the art calculation techniques to provide unique information about the binding of these species to dust grain surfaces and the mechanisms of formation of these molecules on the surface of dust grains. The results of these calculations will be of crucial importance to astronomers as they will allow the development of more realistic models of the star formation process, which in turn will enhance our understanding of the universe in which we live.
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