Author/Authors :
Lupton، نويسنده , , E.M. and Nonnenberg، نويسنده , , C. and Frank، نويسنده , , I. and Achenbach، نويسنده , , F. and Weis، نويسنده , , J. and Brنuchle، نويسنده , , C.، نويسنده ,
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.
