Collective Variables for the Simulation of Crystallization of Organic Compounds: Some Case Studies. Issue 9 (16th July 2021)

• Record Type: Journal Article
• Authors: Gavezzotti, Angelo
• Other Names: Addadi Lia guestEditor.; van der Boom Milko guestEditor.
• Is Part Of: Israel journal of chemistry. Volume 61:Issue 9/10(2021)
• Page Start: 498
• Page End: 506
• Publication Date: 2021-07-16
• Subjects: Intermolecular bonding -- crystal nucleation -- collective variables -- Monte Carlo -- Molecular Dynamics; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/ijch.202100039
• Languages: English
• ISSNs: 0021-2148

Abstract

Abstract: This contribution describes some collective variables that could be used to model the transition from disperse molecular systems to organized crystalline states. These variables are tentatively used in a biased‐Monte Carlo simulation of the transition from a liquid state to partially ordered systems for mono‐chlorobenzene and for a complex organic molecule. Other computational collective variables are used for the transition from a disperse solution to micelles that could be crystal precursors. All computations are carried out in the framework of the Milano Chemistry Molecular Simulation (MiCMoS) package. Abstract :