Structure of hybrid polymer by numerical simulation: example of $(Si(CH_3)_2)_n(OSiO)_p(OH)_q$
msra(2008)
摘要
The structure depends on the mechanism of hydrolyse and polycondensation in
the case sol-gel process used to obtain hybrid polymers containing uniquely
covalent bonds. We computed by a tight binding calculation taking into account
hybridization, the total electronic energy of different structures (amorphous,
fractal and linear) of $(Si-(CH_3)_2)_n-(OSiO)_p(OH)_q$. We found that the
total electronic energy of the amorphous structure was the smallest as a
function of the number of atoms contained by the structure. As the total
electronic energy is linked to the toughness of the structure, we may say that
the structure of such hybrid polymer has the highest toughness for the
amorphous structure.
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关键词
tight binding,sol gel process,numerical simulation,materials science
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