1

Elastic model

Critical molecular weight and minimum lattice points

! SC simple cubic lattice sites deviate greatly from MD

Localization model: Debye-Waller factor

alpha spatial dimension, a measure of the anisotropy of the dynamic free volume ⬆️

32-64 single chain

The trend of relaxation time with temperature is very strange

—— whether the knots preserve the topology

Critical molecular weight 1.5-1.0, 10x; the range of variation is too large It is not quite reasonable compared with previous critical molecular weight results

The quality of the single-chain critical molecular weight is very poor

Problems with the fitting law; there are problems with the first-step processing

2

Pull group: the ends serve as the pulling group, stretched at a constant rate of 0.1-0.001 nm/ps, 50 parallel samples

Stretch after the single chain has relaxed

Strain -> end-to-end distance

How should strain be characterized? The ratio of the length between the two ends to time; length is rarely used as strain; the stretch ratio is generally a dimensionless number

How large are the differences among the several groups?

The initial state needs to be meaningful, for averaging

Experimentally characterizing Re is very difficult, making comparison with experiments hard

Reasonable, well-equilibrated initial state; how to deform and stretch still needs discussion

Too much human intervention Within the simulation duration, use the longest relaxation time to determine equilibrium It would be better to use a melt; the properties need to be determined together with the experimental group—which property and what difference