Naphthalene crystal shape prediction from molecular dynamics simulations-Reference-Cited by-同舟云学术

Naphthalene crystal shape prediction from molecular dynamics simulations

Published:2019 Issue:21 Volume:21 Page:3280-3288
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Bjelobrk Zoran¹²³^ORCID,Piaggi Pablo M.⁴⁵⁶³⁷,Weber Thilo¹²³,Karmakar Tarak⁷⁸⁹¹⁰³,Mazzotti Marco¹²³^ORCID,Parrinello Michele⁷⁸⁹¹⁰³^ORCID

Affiliation:

1. Institute of Process Engineering

2. ETH Zürich

3. Switzerland

4. Theory and Simulation of Materials (THEOS)

5. École Polytechnique Fédérale de Lausanne

6. CH-1015 Lausanne

7. Facoltà di Informatica

8. Istituto di Scienze Computationali

9. Università della Svizzera italiana

10. CH-6900 Lugano

Abstract

The crystal shape of naphthalene grown from ethanol solution at constant supersaturation was predicted using state-of-the-art molecular dynamics simulations.

Funder

Novartis

H2020 European Research Council

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CE/C9CE00380K

Reference48 articles.

1. Modeling crystal shapes of organic materials grown from solution

2. A design aid for crystal growth engineering

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5. Understanding the Barriers to Crystal Growth: Dynamical Simulation of the Dissolution and Growth of Urea from Aqueous Solution

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