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Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations

The European Physical Journal E volume 41, Article number: 64 (2018) Cite this article

Abstract.

To understand the properties of a complex system it is often illuminating to perform a comparison with a simpler, even idealised one. A prototypical application of this approach is the calculation of free energies and chemical potentials in liquids, which can be decomposed in the sum of ideal and excess contributions. In the same spirit, in computer simulations it is possible to extract useful information on a given system making use of setups where two models, an accurate one and a simpler one, are concurrently employed and directly coupled. Here, we tackle the issue of coupling atomistic or, more in general, interacting models of a system with the corresponding idealised representations: for a liquid, this is the ideal gas, i.e. a collection of non-interacting particles; for a solid, we employ the ideal Einstein crystal, a construct in which particles are decoupled from one another and restrained by a harmonic, exactly integrable potential. We describe in detail the practical and technical aspects of these simulations, and suggest that the concurrent usage and coupling of realistic and ideal models represents a promising strategy to investigate liquids and solids in silico.

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Acknowledgments

Open Access funding provided by Max Planck Society.

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Authors and Affiliations

  1. Max Planck Institute for Polymer Research, Ackermannweg 10, 55128, Mainz, Germany

    Maziar Heidari, Robinson Cortes-Huerto, Kurt Kremer & Raffaello Potestio

  2. Physics Department, University of Trento, via Sommarive, 14 I-38123, Trento, Italy

    Raffaello Potestio

  3. INFN-TIFPA, Trento Institute for Fundamental Physics and Applications, I-38123, Trento, Italy

    Raffaello Potestio

Authors
  1. Maziar Heidari
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  2. Robinson Cortes-Huerto
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  3. Kurt Kremer
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  4. Raffaello Potestio
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Correspondence to Raffaello Potestio.

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Heidari, M., Cortes-Huerto, R., Kremer, K. et al. Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations. Eur. Phys. J. E 41, 64 (2018). https://doi.org/10.1140/epje/i2018-11675-x

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  • DOI: https://doi.org/10.1140/epje/i2018-11675-x

Keywords

  • Topical issue: Advances in Computational Methods for Soft Matter Systems