期刊
CHEMICAL PHYSICS LETTERS
卷 414, 期 1-3, 页码 132-137出版社
ELSEVIER
DOI: 10.1016/j.cplett.2005.07.118
关键词
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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. (c) 2005 Published by Elsevier B.V.
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