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Free-energy landscape of polymer-crystal polymorphism

Published:2020 Issue:42 Volume:16 Page:9683-9692
ISSN:1744-683X
Container-title:Soft Matter
language:en
Short-container-title:Soft Matter

Author:

Liu Chan¹²³,Brandenburg Jan Gerit⁴⁵⁶³⁷^ORCID,Valsson Omar¹²³^ORCID,Kremer Kurt¹²³^ORCID,Bereau Tristan¹²³⁸⁹^ORCID

Affiliation:

1. Max Planck Institute for Polymer Research

2. 55128 Mainz

3. Germany

4. Interdisciplinary Center for Scientific Computing

5. University of Heidelberg

6. 69120 Heidelberg

7. Digital Organization

8. Van 't Hoff Institute for Molecular Sciences and Informatics Institute

9. University of Amsterdam

Abstract

Free-energy landscape of crystallized syndiotactic-polystyrene polymorphism from quantum-mechanical calculations and coarse-grained simulations.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/SM/D0SM01342K

Reference90 articles.

1. Ab initio prediction of molecular crystal structures

2. J. Bernstein and J. M.Bernstein , Polymorphism in Molecular Crystals , Oxford University Press , vol. 14, 2002

3. Addressing chemical diversity by employing the energy landscape concept

4. Modular and predictable assembly of porous organic molecular crystals

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