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How to simulate patchy particles

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Abstract.

Patchy particles is the name given to a large class of systems of mesoscopic particles characterized by a repulsive core and a discrete number of short-range and highly directional interaction sites. Numerical simulations have contributed significantly to our understanding of the behaviour of patchy particles, but, although simple in principle, advanced simulation techniques are often required to sample the low temperatures and long time-scales associated with their self-assembly behaviour. In this work we review the most popular simulation techniques that have been used to study patchy particles, with a special focus on Monte Carlo methods. We cover many of the tools required to simulate patchy systems, from interaction potentials to biased moves, cluster moves, and free-energy methods. The review is complemented by an educationally oriented Monte Carlo computer code that implements all the techniques described in the text to simulate a well-known tetrahedral patchy particle model.

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Authors and Affiliations

  1. CNR-ISC, Uos Sapienza, Piazzale A. Moro 2, 00185, Roma, Italy

    Lorenzo Rovigatti

  2. Dipartimento di Fisica, Sapienza Università di Roma, Piazzale A. Moro 2, 00185, Roma, Italy

    Lorenzo Rovigatti

  3. School of Mathematics, University of Bristol, BS8 1TW, Bristol, UK

    John Russo

  4. Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari di Venezia, Via Torino 155, 30172, Venezia Mestre, Italy

    Flavio Romano

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  1. Lorenzo Rovigatti
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Correspondence to Lorenzo Rovigatti.

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Rovigatti, L., Russo, J. & Romano, F. How to simulate patchy particles. Eur. Phys. J. E 41, 59 (2018). https://doi.org/10.1140/epje/i2018-11667-x

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