Integrating Monte Carlo for simulation of reversible ... - Lammps

More documents

Recommendations

Info

Computing Challenges • realistic dynamics • • • variable “chemical’’ kinetics Need model with controllable bonding topology (~ typical real systems) ability to treat inhomogeneous systems Must be coarse-grained to access relevant length, time scales Limitations of Previous Work • early attempts used lattice MC; can’t apply stress, strain • standard “pure” MD sims use deterministic bond breaking/formation; traditionally no control of kinetics/binding topology • MC sims difficult to capture realistic dynamics, esp. correlated relaxations
Bead-Spring Polymer Model Kremer & Grest, 1980s-present U LJ (r) = 4u 0 (( (a r ) 12 − ( a r c ) 12 ) JobTalk Equatio (( (a ) 12 ( ) ) ( a 12 (a ) 6 ( ) )) a 6 U LJ (r) = 4u 0 − − − r r c r r c − (1) ( (a r ) 6 − captures RW structure, chain stiffness and uncrossability, excluded volume & adhesion, but no “chemistry’’ N spherical monomers per chain, all interact via LJ, covalently bonded also have FENE U U F ENE − 1 2 kR2 0 log(1 − (r/R 0) 2 ) (2) F ENE (r) = − 1 2 kR2 0 log(1 − (r/R 0) 2 ) Y (λ) = Laffine pp (λ) L 0 pp Y (λ) = Laffine pp (λ) U bend = k bend (1 − cos(θ)) (3) LJ U bend = k bend (1 − cos(θ)) L 0 pp = 1 2 ( = 1 2 λ + sin−1 ( √ 1 − λ 3 ) √ λ − λ 4 ( ) (4) λ + sin−1 ( √ 1 − λ 3 ) √ λ − λ 4 FENE strength, range of adhesive interactions varied by changing rc Simulate with MD: integrate Newton’s eqns for all monomers
Page 1: Integrating Monte Carlo for simulat
Page 5 and 6: Serial/Parallel Hybrid Method Seria
Page 7 and 8: Details, Details • code implement

Integrating Monte Carlo for simulation of reversible ... - Lammps

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?