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Dr David Glowacki

Non-equilibrium molecular reaction dynamics

My publications reflect my diverse interests:

(1) Computational simulation of classical and quantum reaction dynamics. Going all the way back to its roots in alchemy, chemistry is a science of transformation. And transformation is driven by chemical reactions, where rearrangment of atomic nuclei and electrons incorporates aspects of both classical and quantum mechanics. I try to better understand chemical reactions by developing and applying computational tools for application to environmental and biological systems.

(2) Non-equilibrium statistical mechanics & energy transfer. The modern view of chemical transformation is that reactions occur on so-called 'energy landscapes', which are similar to the landscapes that you experience walking through the mountains. Chemical reactions require energy so that molecules can mount hills and cross valleys. I work to understand the microphysics of molecular energy transfer: How do molecules acquire energy from their surroundings? And how do they utilise the energy they acquire?

(3) Formulating and solving the stochastic master equation. Natural systems rarely involve isolated chemical reactions. Rather, they involve networks of coupled reactions. These sorts of kinetic networks occur everywhere - in biology, in the atmosphere, in liquids, and in combustion. Quantitative understanding and prediction of kinetic networks has been considerably advanced using Markov-type master equation approaches, an area in which I have been active since my PhD.

(4) Atmospheric & Environmental Chemistry. The earth’s atmosphere is a massive low temperature chemical reactor where sunlight (rather than heat) provides much of the initial energy required to start chain reactions. The health of humans depends on the health of the atmosphere, which depends on delicate networks of chemical reactions. I work to understand the fundamental chemical transformations and kinetic mechanisms that impact atmospheric composition on both local and regional scales.

(5) High Performance Computing & new interfaces for Molecular Dynamics. Modern chemistry is increasingly reliant on computation, for number crunching and visualization. Rapid advances in computer science are leading significant increases in computational power, and new forms of human-computer interaction, enabling exciting progress in chemical physics. I work closely with computer scientists to develop algorithms for exploiting massively parallel modern computing architectures and new interaction technologies, including GPU acceleration, multi-core approaches, and 3d imaging.

(6) Scientific imagination and artistic representation. Chemistry and physics aim to understand and manipulate the invisible world. Representing and imagining the invisible requires aesthetic decisions, on the frontiers of scientific imagination and artistic representation. Over the last few years, I have led development of the multi-award winning 'danceroom Spectroscopy' (dS) p roject, which exploits 3d imaging to let people manipulate molecular simulations in real-time using their bodies as energy fields. dS has been shown at a range of prestigious science and arts venues worldwide, including Germany's ZKM | Centre for Art & Media, London's Barbican, the Stanford University Arts Institute, and London's 2012 Cultural Olympics.