Stretching siloxanes: An ab initio molecular dynamics study

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • E. M. Lupton
  • C. Nonnenberg
  • Irmgard Frank
  • F. Achenbach
  • J. Weis
  • C. Bräuchle

Externe Organisationen

  • Ludwig-Maximilians-Universität München (LMU)
  • Wacker Chemie AG
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Seiten (von - bis)132-137
Seitenumfang6
FachzeitschriftChemical Physics Letters
Jahrgang414
Ausgabenummer1-3
Frühes Online-Datum2 Sept. 2005
PublikationsstatusVeröffentlicht - 3 Okt. 2005
Extern publiziertJa

Abstract

We present an ab initio molecular dynamics study of siloxane elastomers placed under tensile stress for comparison with single molecule AFM experiments. Of particular interest is stress-induced chemical bond breaking in the high force regime, where a description of the molecular electronic structure is essential to determine the rupture mechanism. We predict an ionic mechanism for the bond breaking process with a rupture force of 4.4 nN for an isolated siloxane decamer pulled at a rate of 27.3 m/s and indicate lower values at experimental polymer lengths and pulling rates.

ASJC Scopus Sachgebiete

Zitieren

Stretching siloxanes: An ab initio molecular dynamics study. / Lupton, E. M.; Nonnenberg, C.; Frank, Irmgard et al.
in: Chemical Physics Letters, Jahrgang 414, Nr. 1-3, 03.10.2005, S. 132-137.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Lupton, EM, Nonnenberg, C, Frank, I, Achenbach, F, Weis, J & Bräuchle, C 2005, 'Stretching siloxanes: An ab initio molecular dynamics study', Chemical Physics Letters, Jg. 414, Nr. 1-3, S. 132-137. https://doi.org/10.1016/j.cplett.2005.07.118
Lupton, E. M., Nonnenberg, C., Frank, I., Achenbach, F., Weis, J., & Bräuchle, C. (2005). Stretching siloxanes: An ab initio molecular dynamics study. Chemical Physics Letters, 414(1-3), 132-137. https://doi.org/10.1016/j.cplett.2005.07.118
Lupton EM, Nonnenberg C, Frank I, Achenbach F, Weis J, Bräuchle C. Stretching siloxanes: An ab initio molecular dynamics study. Chemical Physics Letters. 2005 Okt 3;414(1-3):132-137. Epub 2005 Sep 2. doi: 10.1016/j.cplett.2005.07.118
Lupton, E. M. ; Nonnenberg, C. ; Frank, Irmgard et al. / Stretching siloxanes : An ab initio molecular dynamics study. in: Chemical Physics Letters. 2005 ; Jahrgang 414, Nr. 1-3. S. 132-137.
Download
@article{093e7d7f86c94283a70e9632d2599bfc,
title = "Stretching siloxanes: An ab initio molecular dynamics study",
abstract = "We present an ab initio molecular dynamics study of siloxane elastomers placed under tensile stress for comparison with single molecule AFM experiments. Of particular interest is stress-induced chemical bond breaking in the high force regime, where a description of the molecular electronic structure is essential to determine the rupture mechanism. We predict an ionic mechanism for the bond breaking process with a rupture force of 4.4 nN for an isolated siloxane decamer pulled at a rate of 27.3 m/s and indicate lower values at experimental polymer lengths and pulling rates.",
author = "Lupton, {E. M.} and C. Nonnenberg and Irmgard Frank and F. Achenbach and J. Weis and C. Br{\"a}uchle",
note = "Funding Information: This work is funded through the VW-Stiftung and Wacker Chemie GmbH and we gratefully acknowledge the John von Neumann Institute for Computing in J{\"u}lich and the Leibniz-Rechenzentrum Munich (Project: h0622) for computer time. We thank Dr. Jutta K{\"o}hler for reading the manuscript.",
year = "2005",
month = oct,
day = "3",
doi = "10.1016/j.cplett.2005.07.118",
language = "English",
volume = "414",
pages = "132--137",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-3",

}

Download

TY - JOUR

T1 - Stretching siloxanes

T2 - An ab initio molecular dynamics study

AU - Lupton, E. M.

AU - Nonnenberg, C.

AU - Frank, Irmgard

AU - Achenbach, F.

AU - Weis, J.

AU - Bräuchle, C.

N1 - Funding Information: This work is funded through the VW-Stiftung and Wacker Chemie GmbH and we gratefully acknowledge the John von Neumann Institute for Computing in Jülich and the Leibniz-Rechenzentrum Munich (Project: h0622) for computer time. We thank Dr. Jutta Köhler for reading the manuscript.

PY - 2005/10/3

Y1 - 2005/10/3

N2 - We present an ab initio molecular dynamics study of siloxane elastomers placed under tensile stress for comparison with single molecule AFM experiments. Of particular interest is stress-induced chemical bond breaking in the high force regime, where a description of the molecular electronic structure is essential to determine the rupture mechanism. We predict an ionic mechanism for the bond breaking process with a rupture force of 4.4 nN for an isolated siloxane decamer pulled at a rate of 27.3 m/s and indicate lower values at experimental polymer lengths and pulling rates.

AB - We present an ab initio molecular dynamics study of siloxane elastomers placed under tensile stress for comparison with single molecule AFM experiments. Of particular interest is stress-induced chemical bond breaking in the high force regime, where a description of the molecular electronic structure is essential to determine the rupture mechanism. We predict an ionic mechanism for the bond breaking process with a rupture force of 4.4 nN for an isolated siloxane decamer pulled at a rate of 27.3 m/s and indicate lower values at experimental polymer lengths and pulling rates.

UR - http://www.scopus.com/inward/record.url?scp=28844448225&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.07.118

DO - 10.1016/j.cplett.2005.07.118

M3 - Article

AN - SCOPUS:28844448225

VL - 414

SP - 132

EP - 137

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -