Integrating Monte Carlo for simulation of reversible ... - Lammps
Integrating Monte Carlo for simulation of reversible ... - Lammps
Integrating Monte Carlo for simulation of reversible ... - Lammps
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Hybrid MD/MC Model <strong>for</strong> Associating Polymers 1<br />
Fraction cst <strong>of</strong> monomers are “sticky” (green)<br />
G R = C 0 + C 1 × σ flow (1)<br />
Use Metropolis <strong>Monte</strong> <strong>Carlo</strong> to <strong>for</strong>m/break<br />
<strong>reversible</strong> bonds between SMs with potential<br />
U F ENE−SB (h, r) =−h + U F ENE (r) − U F ENE (r min ) (2)<br />
Sticky bonds intended to be “<strong>reversible</strong> equivalent <strong>of</strong><br />
the covalent bond” (Sijbesma et al, Science 1997)<br />
<strong>Monte</strong> <strong>Carlo</strong> attempt frequency 1/τMC<br />
LJ<br />
FENE-SB<br />
Restrict SMs to binary, “one at a time” bonding:<br />
reflect SMs used in many recent experiments<br />
Vary two parameters:<br />
h = binding energy ~ thermodynamics<br />
τMC ~ kinetics<br />
Model thoroughly<br />
validated, has 2nd-order<br />
kinetics with Arrhenius<br />
activation<br />
Similar method applied to linear equilbrium polymers by Ryckaert et al, 2006-2009
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