Table 2:
Nominally universal polymer properties of the calculated ensemblesa
| G | ρ | 〈A〉 | ΔA | ΔRee | ||
|---|---|---|---|---|---|---|
|
| ||||||
| EV (n → ∞) | 6.254 | ~ 1.59 | 0.431 | 0.442 | 0.374 | |
| Polymer Theory | EV (n = 90 – 100) | 6.32 | 1.27–1.39 | 0.438 | 0.437 | - |
| θ-state (n → ∞) | 6 | ~ 1.5 | 0.396 | - | 0.422 | |
|
| ||||||
| Sic1 | TraDES RC | 6.37 | 1.33 | 0.438 | 0.438 | 0.352 |
| SAXS-only | 6.39 | 1.36 | 0.470 | 0.398 | 0.329 | |
| SAXS+PRE | 4.78 | 1.32 | 0.346 | 0.454 | 0.414 | |
| SAXS+PRE+CS | 4.64 | 1.33 | 0.342 | 0.472 | 0.442 | |
|
| ||||||
| pSicl | TraDES RC | 6.35 | 1.33 | 0.438 | 0.432 | 0.366 |
| SAXS-only | 5.97 | 1.34 | 0.418 | 0.427 | 0.354 | |
| SAXS+PRE | 5.26 | 1.31 | 0.369 | 0.428 | 0.398 | |
a
Reported values are the mean of 5 independent Nconf = 100 ensembles. Data are reproduced in Supporting Information (Table S12) including standard deviations (SDs) of ensemble values and references for polymer theory values. The SD range from 5 replicates for G is ±0.25 – 0.5, for ρ is ±0.01 – 0.02, for 〈A〉 is ±0.01 – 0.02, for ΔA is ±0.02 – 0.04, and for ΔRee is ±0.01 – 0.04.