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Table 1 Potential functions and corresponding parameters of coarse-grained method

From: Size-dependent mechanical behavior of nanoscale polymer particles through coarse-grained molecular dynamics simulation

Interaction Form Parameters Unit
Bond E = 1 2 k b r b - r 0 2 kb = 6.96 (TT), kb = 6.16 (TM, MM) kcal/mol Å2
r0 = 3.65 (TM), r0 = 3.64 (MM) Å
Angle E = 1 2 k θ θ - θ 2 kθ = 1.09 (TMT), kθ = 1.19 (TMM, MMM) kcal/mol
θ0 = 175.5 (TMT), θ0 = 175 (TMM), θ0 = 173 (TMM) Degree
Non-bonded E = 27 ϵ 4 σ r 9 - σ r 6 ϵ = 0.469 (TT), ϵ = 0.444 (TM), ϵ = 0.42 (MM) kcal/mol
σ = 4.585 (TT), σ = 4.5455 (TM), σ = 4.506 (MM) Å
rc = 15 Å (truncation radius)  
Carbon-CG bead E = - A r 6 A = -583.81 (CT, CM) kcal/mol
   rc = 10 Å (truncation radius)  
  1. T is a CH3-CH2-CH2- bead, and M is a -CH2-CH2-CH2- bead. The potentials (CT and CM) between carbon atom and CG bead are for the contact of the polymer particle with the loading plates.