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

• Published in: The European physical journal. E, Soft matter and biological physics Vol. 41; no. 5; pp. 64 - 11
• Main Authors: Heidari, Maziar, Cortes-Huerto, Robinson, Kremer, Kurt, Potestio, Raffaello
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 23-05-2018; Springer Nature B.V
• Subjects: Adaptive systems; Advances in Computational Methods for Soft Matter Systems; Biological and Medical Physics; Biophysics; Complex Fluids and Microfluidics; Complex Systems; Computer simulation; Condensed matter physics; Coupling; Ideal gas; Liquids; Nanotechnology; Physics; Physics and Astronomy; Polymer Sciences; Regular Article; Soft and Granular Matter; Surfaces and Interfaces; Thin Films; Topical issue: Advances in Computational Methods for Soft Matter Systems
• ISSN: 1292-8941; 1292-895X
• DOI: 10.1140/epje/i2018-11675-x

.
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
.
Graphical abstract