Work

Predicting patchy particle crystals: Variable box shape simulations and evolutionary algorithms

Year: 2012

Type: article

Abstract: We consider several patchy particle models that have been proposed in literature and we investigate their candidate crystal structures in a systematic way. We compare two different algorithms for predicting crystal structures: (i) an approach based on Monte Carlo simulations in the isobaric-isothermal ensemble and (ii) an optimization technique based on ideas of evolutionary algorithms. We show that the two methods are equally successful and provide consistent results on crystalline phases of patchy particle systems.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.4722477

Authors: Emanuela Bianchi, Günther Doppelbauer, Laura Filion, Marjolein Dijkstra, Gerhard Kahl

Institutions: TU Wien, Utrecht University, University of Cambridge

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: bronze

Funders: Deutsche Forschungsgemeinschaft, Austrian Science Fund

Awards: G4041447745, Ordered structures in dipolar and ferrofluidic systems