Dynamical properties of two- and three-dimensional colloidal clusters of six particles

Literature Information

Publication Date 2016-03-14
DOI 10.1039/C6CP00677A
Impact Factor 3.676
Authors

B. Fačkovec, J. W. R. Morgan, D. J. Wales


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Abstract

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 these 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 probably 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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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