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CSC@Lunch Seminar Series

We share a weekly seminar series with the Warwick Centre for Predictive Modelling (WCPM). Seminars are held from 1-2 pm on Mondays during the university term. Nominations for speakers are welcome. Please contact James Kermode or Peter Brommer with suggestions.

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  • CSC at Lunch
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Mon, Jun 5, '17
13:00 - 14:00
WCPM@Lunch Seminar: Nathan DeYonker (Memphis)
D2.02 (Engineering)

The role of transition metals in the structure and reactivity of astrochemicals

The field of astrochemistry is growing rapidly. There are yearly, impactful discoveries of new gas phase molecules in the interstellar medium, and a growing interest experimentally and theoretically on the surface interactions of molecules with interstellar ices and grains. Most research in the field of astrochemistry has focused on the structure and reactivity of organic molecules. Deciphering the electronic structure of small gas phase inorganic radicals is extraordinarily challenging. These challenges downplay the roles that these transient molecules may play in the composition of ices and grains, and the catalysis of molecules implicated in origin-of-life chemical processes. The part that computational chemistry is playing in guiding observational and terrestrial detection of new gas phase inorganic astrochemicals will be discussed. Specifically, the interplay between theory and experiment in the discovery of the first organometallic astrochemical, iron monocyanide (FeCN), and surprising aspects of the electronic structure and spectroscopy of titanium dicarbide (TiC2) will be featured.

Mon, Jun 12, '17
13:00 - 14:00
MIRaW/WCPM seminar: Colm Connaughton (Mathematics)

Oscillatory kinetics in cluster-cluster aggregation

I will discuss the mean field kinetics of irreversible coagulation in the presence of a source of monomers and a sink at large cluster sizes which removes large particles from the system. These kinetics are decribed by the Smoluchowski coagulation equation supplemented with source and sink terms. In common with many driven dissipative systems with conservative interactions, one expects this system to reach a stationary state at large times characterised by a constant flux of mass in the space of cluster sizes from the small-scale source to the large scale sink. While this is indeed the case for many systems, I will present here a class of systems in which this stationary state is dynamically unstable. The consequence of this instability is that the long-time kinetics are oscillatory in time. This oscillatory behaviour is caused by the fact that mass is transferred through the system in pulses rather than via a stationary current in such a way that the mass flux is constant on average. The implications of this unusual behaviour the non-equilibrium kinetics of other systems will be discussed.

Mon, Jun 19, '17
13:00 - 14:00
WCPM@Lunch Seminar: Mike Croucher (Sheffield)
D2.02 (Engineering)

Is your Research Software Correct?

Mon, Jun 26, '17
13:00 - 13:30
CSC@Lunch Seminar: Andre Jesus (Engineering)
MAS2.05/2.06 (Materials and Analytical Science)

Modular Bayesian uncertainty assessment for structural health monitoring

13:30 - 14:00
CSC@Lunch Seminar: Sam Foster (Engineering)
MAS2.05/2.06 (Materials and Analytical Science)

Quantum transport simulations for understanding the thermoelectric effect in nanocomposites