On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes

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On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes. / van de Streek, Jacco; Verwer, Paul; Bennema, Piet; Vlieg, Elias.

I: Acta Crystallographica. Section B: Structural Science, Bind 58, Nr. Pt 4, 2002, s. 677-83.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

van de Streek, J, Verwer, P, Bennema, P & Vlieg, E 2002, 'On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes', Acta Crystallographica. Section B: Structural Science, bind 58, nr. Pt 4, s. 677-83.

APA

van de Streek, J., Verwer, P., Bennema, P., & Vlieg, E. (2002). On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes. Acta Crystallographica. Section B: Structural Science, 58(Pt 4), 677-83.

Vancouver

van de Streek J, Verwer P, Bennema P, Vlieg E. On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes. Acta Crystallographica. Section B: Structural Science. 2002;58(Pt 4):677-83.

Author

van de Streek, Jacco ; Verwer, Paul ; Bennema, Piet ; Vlieg, Elias. / On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes. I: Acta Crystallographica. Section B: Structural Science. 2002 ; Bind 58, Nr. Pt 4. s. 677-83.

Bibtex

@article{ffe05a68cf1342d596780630cd0eab17,
title = "On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes",
abstract = "Discrepancies between the crystal structures of short n-alkanes as obtained from experiment and as obtained from molecular mechanics tended to worsen at longer chain lengths. The same holds for the relative stabilities of the two experimentally observed polymorphs. In this paper it is argued that the discrepancies are caused by thermal effects, and that the triclinic polymorph is the most stable polymorph for all chain lengths at 0 K. A phase transition is predicted but has yet to be found experimentally. Current force fields cannot reproduce the experimental observations without explicit introduction of temperature by means of molecular dynamics.",
author = "{van de Streek}, Jacco and Paul Verwer and Piet Bennema and Elias Vlieg",
year = "2002",
language = "English",
volume = "58",
pages = "677--83",
journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",
issn = "2052-5192",
publisher = "Wiley",
number = "Pt 4",

}

RIS

TY - JOUR

T1 - On the influence of thermal motion on the crystal structures and polymorphism of even n-alkanes

AU - van de Streek, Jacco

AU - Verwer, Paul

AU - Bennema, Piet

AU - Vlieg, Elias

PY - 2002

Y1 - 2002

N2 - Discrepancies between the crystal structures of short n-alkanes as obtained from experiment and as obtained from molecular mechanics tended to worsen at longer chain lengths. The same holds for the relative stabilities of the two experimentally observed polymorphs. In this paper it is argued that the discrepancies are caused by thermal effects, and that the triclinic polymorph is the most stable polymorph for all chain lengths at 0 K. A phase transition is predicted but has yet to be found experimentally. Current force fields cannot reproduce the experimental observations without explicit introduction of temperature by means of molecular dynamics.

AB - Discrepancies between the crystal structures of short n-alkanes as obtained from experiment and as obtained from molecular mechanics tended to worsen at longer chain lengths. The same holds for the relative stabilities of the two experimentally observed polymorphs. In this paper it is argued that the discrepancies are caused by thermal effects, and that the triclinic polymorph is the most stable polymorph for all chain lengths at 0 K. A phase transition is predicted but has yet to be found experimentally. Current force fields cannot reproduce the experimental observations without explicit introduction of temperature by means of molecular dynamics.

M3 - Journal article

C2 - 12149558

VL - 58

SP - 677

EP - 683

JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

SN - 2052-5192

IS - Pt 4

ER -

ID: 44245005