Implementation and Optimization of Protracted Colored Noise Dynamics to Block Copolymer Grafted Nanoparticles

摘要: Abstract Molecular dynamics simulation of the ordering polymer grafted nanoparticles is problematic because long time and length scales required, even when using coarse-graining techniques. In order to better sample over large energy barriers present in these systems, protracted colored noise (PCND) was implemented for a model block copolymer nanoparticle two ways: i) whole body force, which applies same force every particle on nanoparticle, ii) arm different each graft. The effectiveness implementation tested as function magnitude ( ξ ) correlation τ ). It found that very effective reaching equilibrium lamellae state, showed functional dependence previously backbone correlated linear diblock copolymers, while less effective, requiring larger values, longer times, equilibrate.