On 27/10/2011 10:43 AM, Juliette N. wrote:
Dear experts,
I have a quick and naive inquiry. I see in the molecular dynamics
simulations that density of the polymers increase slightly with
increasing degree of polymerization ( or Mw). Even for the systems
having the same total atom numbers but one with less number of chains
of higher Mw. My guess its because of the less void space in case of
higher Mw chains..?!
And usually properties depending on Mw level off with no significant
change in the property of interest vs chain length.
Lengthy converged equilibrium simulations using a valid model physics
should agree with experimental properties. So at least one of those
conditions isn't true.
Mark
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