Abstract:
:A powerful way to deal with a complex system is to build a coarse-grained model capable of catching its main physical features, while being computationally affordable. Inevitably, such coarse-grained models introduce a set of phenomenological parameters, which are often not easily deducible from the underlying atomistic system. We present a unique approach to the calculation of these parameters, based on the recently introduced variationally enhanced sampling method. It allows us to obtain the parameters from atomistic simulations, providing thus a direct connection between the microscopic and the mesoscopic scale. The coarse-grained model we consider is that of Ginzburg-Landau, valid around a second-order critical point. In particular, we use it to describe a Lennard-Jones fluid in the region close to the liquid-vapor critical point. The procedure is general and can be adapted to other coarse-grained models.
journal_name
Proc Natl Acad Sci U S Aauthors
Invernizzi M,Valsson O,Parrinello Mdoi
10.1073/pnas.1618455114subject
Has Abstractpub_date
2017-03-28 00:00:00pages
3370-3374issue
13eissn
0027-8424issn
1091-6490pii
1618455114journal_volume
114pub_type
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