MIT Libraries logoDSpace@MIT

MIT
View Item 
  • DSpace@MIT Home
  • MIT Open Access Articles
  • MIT Open Access Articles
  • View Item
  • DSpace@MIT Home
  • MIT Open Access Articles
  • MIT Open Access Articles
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Nucleation of molecular crystals driven by relative information entropy

Author(s)
Gobbo, Gianpaolo; Bellucci, Michael A.; Tribello, Gareth A.; Ciccotti, Giovanni; Trout, Bernhardt L.
Thumbnail
DownloadAccepted version (7.707Mb)
Terms of use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Metadata
Show full item record
Abstract
Simulating nucleation of molecular crystals is extremely challenging for all but the simplest cases. The challenge lies in formulating effective order parameters that are capable of driving the transition process. In recent years, order parameters based on molecular pair-functions have been successfully used in combination with enhanced sampling techniques to simulate nucleation of simple molecular crystals. However, despite the success of these approaches, we demonstrate that they can fail when applied to more complex cases. In fact, we show that order parameters based on molecular pair-functions, while successful at nucleating benzene, fail for paracetamol. Hence, we introduce a novel approach to formulate order parameters. In our approach, we construct reduced dimensional distributions of relevant quantities on the fly and then quantify the difference between these distributions and selected reference distributions. By computing the distribution of different quantities and by choosing different reference distributions, it is possible to systematically construct an effective set of order parameters. We then show that our new order parameters are capable of driving the nucleation of ordered states and, in particular, the form I crystal of paracetamol. ©2017 American Chemical Society.
Date issued
2017-12
URI
https://hdl.handle.net/1721.1/128717
Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Journal
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Citation
Gobbo, Gianpaolo et al., "Nucleation of Molecular Crystals Driven by Relative Information Entropy." Journal of Chemical Theory and Computation 14, 2 (February 2018): 959–972 doi. 10.1021/acs.jctc.7b01027 ©2017 Authors
Version: Author's final manuscript
ISSN
1549-9618
1549-9626

Collections
  • MIT Open Access Articles

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

Login

Statistics

OA StatisticsStatistics by CountryStatistics by Department
MIT Libraries
PrivacyPermissionsAccessibilityContact us
MIT
Content created by the MIT Libraries, CC BY-NC unless otherwise noted. Notify us about copyright concerns.