I'm out of Ontario on a co-op placement this summer. I've had to dust off my first year chemistry brain synapses because I'm researching small clusters of water molecules. Like in any research project, one must ask oneself, and be able to explain to ones family, why is my research important?

From nuclear reactors filled with heavy water to pouring out some Bling H2O on the concrete for our fallen homies, we need be able to accurately understand water in any context. 

By computing how water molecules interact with each other on a small scale one may be able to gain insight into the bigger picture. An interesting property of a group of 2-5 water molecules is that they are most likely to form a ring structure. However, this is not the case for 6 or more water molecules as more stable structures are available (Xantheas). One might wonder if this small scale phenomena has macro consequences leading to the watery characteristics we have come to appreciate and adore. 

For example, starting from just 2 hydrogens and an oxygen, would it be possible to predict that ice floats at the top of your glass of water instead of sinking to the bottom? The ab initio techniques I use on my daily grind are designed to do just that. I input a list of electrons and protons into my computer and it outputs a fantastic amount of data on that system (but not the ice density in particular). Computation is a powerful tool in understanding properties emergent in chemical systems.

This study of emergencies has been an ongoing battle for all flavors of scientists in understanding nature. Physicists want to understand how the classical laws of our daily lives are emergent from quantum mechanics (subscription required). Some biologists want to understand the sociality emergent in bee colonies (or ant colonies). Chemists want to predict crystal structures [PDF] emergent in clusters of molecules. Computation is an essential tool for understanding many if not all of these situations.

My work brings up an interesting philosophical question about the scientific theories we use to describe the world. Are our theories of biology, chemistry, and physics really discontinuous? Desiraju [PDF] argues that our current model of chemistry is incompatible with biology and that there exists a new model of chemistry on the forefront which cannot be expressed in terms of physics and mathematics. The thought is this a little disconcerting to me. Not being able to compute everything implies that we would never be able to build The Matrix! 

Anyway, call me a reductionist computational scientist but I'm pretty sure computation will one day be able to fill in the blanks of our models of science. Admittedly, it hinges on the discovery of a grand unified theory to build upon, but I'll leave that to the theoretical physicists. From there on out, it's all computation baby!