On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes

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On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes. / van de Streek, Jacco; Verwer, Paul; Bennema, Piet; Vlieg, Elias.

I: Journal of Computational Chemistry, Bind 23, Nr. 3, 2002, s. 365-70.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

van de Streek, J, Verwer, P, Bennema, P & Vlieg, E 2002, 'On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes', Journal of Computational Chemistry, bind 23, nr. 3, s. 365-70. https://doi.org/10.1002/jcc.10028

APA

van de Streek, J., Verwer, P., Bennema, P., & Vlieg, E. (2002). On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes. Journal of Computational Chemistry, 23(3), 365-70. https://doi.org/10.1002/jcc.10028

Vancouver

van de Streek J, Verwer P, Bennema P, Vlieg E. On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes. Journal of Computational Chemistry. 2002;23(3):365-70. https://doi.org/10.1002/jcc.10028

Author

van de Streek, Jacco ; Verwer, Paul ; Bennema, Piet ; Vlieg, Elias. / On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes. I: Journal of Computational Chemistry. 2002 ; Bind 23, Nr. 3. s. 365-70.

Bibtex

@article{53653650f0a44e3db96e27470dd5d411,
title = "On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes",
abstract = "It is known that the experimental triclinic crystal structures of even n-alkanes are not well reproduced upon energy minimization with current force fields. The inclusion of electrostatics does not solve this, and, moreover, some charge schemes show unphysical features such as positively charged carbon atoms or charge alternation. The effect of the electrostatics on the energies of the crystal structures of the even n-alkanes, and thereby on their polymorphism, has never been established. A new charge scheme is introduced that yields physically sensible charges without constraints. It will also be shown, however, that electrostatics are relevant neither for the structures of the crystals, nor for their energies.",
keywords = "Alkanes, Crystallization, Membranes, Artificial, Models, Molecular, Molecular Conformation, Static Electricity",
author = "{van de Streek}, Jacco and Paul Verwer and Piet Bennema and Elias Vlieg",
year = "2002",
doi = "10.1002/jcc.10028",
language = "English",
volume = "23",
pages = "365--70",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "JohnWiley & Sons, Inc.",
number = "3",

}

RIS

TY - JOUR

T1 - On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes

AU - van de Streek, Jacco

AU - Verwer, Paul

AU - Bennema, Piet

AU - Vlieg, Elias

PY - 2002

Y1 - 2002

N2 - It is known that the experimental triclinic crystal structures of even n-alkanes are not well reproduced upon energy minimization with current force fields. The inclusion of electrostatics does not solve this, and, moreover, some charge schemes show unphysical features such as positively charged carbon atoms or charge alternation. The effect of the electrostatics on the energies of the crystal structures of the even n-alkanes, and thereby on their polymorphism, has never been established. A new charge scheme is introduced that yields physically sensible charges without constraints. It will also be shown, however, that electrostatics are relevant neither for the structures of the crystals, nor for their energies.

AB - It is known that the experimental triclinic crystal structures of even n-alkanes are not well reproduced upon energy minimization with current force fields. The inclusion of electrostatics does not solve this, and, moreover, some charge schemes show unphysical features such as positively charged carbon atoms or charge alternation. The effect of the electrostatics on the energies of the crystal structures of the even n-alkanes, and thereby on their polymorphism, has never been established. A new charge scheme is introduced that yields physically sensible charges without constraints. It will also be shown, however, that electrostatics are relevant neither for the structures of the crystals, nor for their energies.

KW - Alkanes

KW - Crystallization

KW - Membranes, Artificial

KW - Models, Molecular

KW - Molecular Conformation

KW - Static Electricity

U2 - 10.1002/jcc.10028

DO - 10.1002/jcc.10028

M3 - Journal article

C2 - 11908499

VL - 23

SP - 365

EP - 370

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 3

ER -

ID: 44244970