Table 1

Potential functions and corresponding parameters of coarse-grained method
Interaction Form Parameters Unit
Bond <a onClick="popup('http://www.nanoscalereslett.com/content/8/1/541/mathml/M1','MathML',630,470);return false;" target="_blank" href="http://www.nanoscalereslett.com/content/8/1/541/mathml/M1">View MathML</a> kb = 6.96 (TT), kb = 6.16 (TM, MM) kcal/mol Å2
r0 = 3.65 (TM), r0 = 3.64 (MM) Å
Angle <a onClick="popup('http://www.nanoscalereslett.com/content/8/1/541/mathml/M2','MathML',630,470);return false;" target="_blank" href="http://www.nanoscalereslett.com/content/8/1/541/mathml/M2">View MathML</a> kθ = 1.09 (TMT), kθ = 1.19 (TMM, MMM) kcal/mol
θ0 = 175.5 (TMT), θ0 = 175 (TMM), θ0 = 173 (TMM) Degree
Non-bonded <a onClick="popup('http://www.nanoscalereslett.com/content/8/1/541/mathml/M3','MathML',630,470);return false;" target="_blank" href="http://www.nanoscalereslett.com/content/8/1/541/mathml/M3">View MathML</a> 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 <a onClick="popup('http://www.nanoscalereslett.com/content/8/1/541/mathml/M4','MathML',630,470);return false;" target="_blank" href="http://www.nanoscalereslett.com/content/8/1/541/mathml/M4">View MathML</a> A = -583.81 (CT, CM) kcal/mol
rc = 10 Å (truncation radius)

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.

Zhao et al.

Zhao et al. Nanoscale Research Letters 2013 8:541   doi:10.1186/1556-276X-8-541

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