Dynamical properties of two- and three-dimensional colloidal clusters of six particles
Physical Chemistry Chemical Physics
Royal Society of Chemistry
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Fačkovec, B., Morgan, J., & Wales, D. (2016). Dynamical properties of two- and three-dimensional colloidal clusters of six particles. Physical Chemistry Chemical Physics https://doi.org/10.1039/C6CP00677A
Colloidal clusters are important systems for studying self-assembly. Clusters of six colloidal particles attracting each other via short-ranged interactions have been recently studied both theoretically and experimentally. Here we present a computer modelling study of the thermodynamics and dynamics of clusters using a short-ranged Morse potential in two and three dimensions. We combine energy landscape methods with comprehensive sampling both of configurations using Markov chain Monte Carlo and also of trajectories using Langevin molecular dynamics propagation. We show that the interaction energies between the particles are greater than previously assumed. The rates predicted by transition state theory using harmonic vibrational densities of states are off by four orders of magnitude, since the effects of viscosity are not accounted for. In contrast, sampling short trajectories using an appropriate friction constant and discrete relaxation path sampling produces reasonable agreement with the experimental rates.
This work was financially supported by the Engineering and Physical Sciences Research Council and the European Research Council. JWRM acknowledges the support of a Sackler Studentship from the University of Cambridge. BF acknowledges Bakala Foundation for funding.
External DOI: https://doi.org/10.1039/C6CP00677A
This record's URL: https://www.repository.cam.ac.uk/handle/1810/254649