Nano tools for macro problems: multiscale molecular ... - SFGP
Nano tools for macro problems: multiscale molecular ... - SFGP
Nano tools for macro problems: multiscale molecular ... - SFGP
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Method 1: bead size, chain architecture<br />
• MD NPT runs on homo polymers<br />
– Monomer length<br />
– C ∞ calculation and Kuhn lenght<br />
– Chain architecture<br />
r<br />
r<br />
2<br />
max<br />
0<br />
C<br />
NL<br />
<br />
nl<br />
2<br />
<br />
NL<br />
2<br />
Rotational Isomeric State<br />
C1 C2 C3 C4 Cn<br />
MM minimization and annealing<br />
MD - NPT<br />
2 – end to end distance<br />
2 / n l 2 = C∞<br />
Change<br />
chain<br />
lenght<br />
Cinf(% )<br />
100<br />
90<br />
80<br />
70<br />
60<br />
50<br />
40<br />
30<br />
20<br />
10<br />
0<br />
0 50 100 150 200<br />
N<br />
Fermeglia, M. et al., Polymer, 47:5979‐5989 (2006)<br />
InMother 2012<br />
C∞<br />
Lyon, 20 April 2012 - 11
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