Tag Archives: Simulation

Research publication: Roles of Interleaflet Coupling and Hydrophobic Mismatch in Lipid Membrane Phase-Separation Kinetics

At last year’s Biophysical Society 2015 meeting, Peter Olmsted and I met Philip Fowler, who at the time worked in Mark Sansom‘s group (he now works in the Nuffield Department of Medicine at Oxford). I had noticed a signal in their lipid bilayer simulations that looked like a two-step asymmetry/symmetry transition we had studied theoretically. Understanding how constituents of a lipid bilayer interact and self-organise is key to the biology of the cell membrane, as well as to applications of synthetic lipid bilayer membranes.

It has been a pleasure to work with Phil and Mark over the past year as we have looked closely into the symmetry and asymmetry of phase-separating bilayers, using a raft (geddit?) of new simulations expertly constructed and analysed by Phil. A joint paper is out now in JACS, linking the kinetics of lipid bilayer phases to a theoretical model of competing inter-leaflet coupling effects. Check it out!

Roles of Interleaflet Coupling and Hydrophobic Mismatch in Lipid Membrane Phase-Separation Kinetics

Research publication — The effects of polydispersity and metastability on crystal growth kinetics

Mike Evans and I have just published our second article together, in the Royal Society of Chemistry’s interdisciplinary journal Soft Matter. It concerns a simulation study of crystal growth in the presence of two common complicating factors: i) Polydispersity (particles are non-identical) and ii) Metastability (in addition to the crystal growth, non-equilibrium gas-liquid separation is taking place). The result is the “boiled-egg” growth mechanism, which we model with theory and simulation, and whose effects on growth depend on a subtle interplay between the two factors I just mentioned, which remains to be further explored. The work is of generic relevance to many situations, but particular examples include e.g. protein crystallisation, photonic crystal growth, colloid-polymer mixtures. There are looooooads of nice pictures in this one.

  • The advance online article is here.
  • A pre-print which I will shortly update with the final small changes we made before publication (freely accessible to everyone but with less pretty formatting and editing etc.) is here.



Research paper: Spinodal fractionation in a polydisperse square well fluid

EDITED: August 2012

The paper has been published in final form by Physical Review E — the final arXiv update is available here.

Here my first publication co-authored with Mike Evans. As well as being published in Physical Review E, it’s available on arXiv, which is freely accessible and contains copies of most of the papers published in recent years in a variety of physics and other fields. In fact, the conditions of my PhD funding explicitly require that my work has to be freely available — isn’t science good?

Most substances in soft matter (colloids, polymers, biological stuff and so on) are ‘polydisperse’ which, as explained here, means that all the constituent particles of a big container of the stuff are different in terms of e.g. their size or charge. This is in contrast to simple molecular fluids like water, in which every molecule of H2O is identical. Statistical mechanics and thermodynamics were originally designed for these simple fluids, so while they have been applied in soft matter with some success, traditional theories fail to capture some important and interesting phenomena in polydisperse materials.

For example, during phase separation, particles with different properties can end up being partitioned, or fractionated, into the different phases. In a simple example, a crystal growing from an initially disordered fluid of size-polydisperse particles might end up incorporating predominantly larger than average particles. This might not matter too much, but if you’re trying to create a precisely-characterised photonic crystal with a certain lattice parameter, it could matter quite a lot. Or, you might want the particles to fractionate between the phases, in order to then scoop out some of one phase and end up with a purer substance than you had before. In any case, it’s important to know how fractionation happens in polydisperse systems.

In the paper, we’ve simulated gas-liquid phase separation in a polydisperse fluid, and observed fractionation of particles between the two phases on a surprisingly short timescale. Even while the system is very quickly changing and coarsening its spinodal texture, particles of different sizes end up finding their way preferentially into one or the other phase. There’s also a striking dependence on a very trivial-seeming detail of the particle interaction, which ends up completely altering the observed ‘direction’ of the fractionation.

Fractionation has been measured in experiments, but the early stages of phase separation are very difficult to access because of how quickly the system is evolving. So, our simulations give a nice insight into how the final states observed in experiments are actually enacted through the course of the phase separation, and as far as we know constitute the first such measurements on a truly polydisperse model colloidal fluid. There are some nice pictures too.