Table 1.
Experimental and calculated collision cross sections (Å2) representing the cylindrical 6-mer nanostructure (6HB) as well as suggested 12HB and 18HB models (Fig. 4).
| Calc. CCS (Å2) | Calc. CCS (Å2) | Calc. CCS (Å2) | Calc. CCS (Å2) | ||
|---|---|---|---|---|---|
| Oligomer | Exp. CCS (Å2) | PA IMPACT | PA (Monte Carlo) IMoS | TJM IMPACT | EHSS IMoS |
| Hexamer (6-mer) | |||||
| 6HB | 4740 ± 40 | ||||
| Expected diameter barrel (6HB) | 4816 ± 18 | 4865 | 6269 ± 25 | 6344 | |
| Squished barrel (6HB-SQ) | 4624 ± 11 | ||||
| Dodecamer (12-mer) | |||||
| 12HB | 7545 ± 36 | ||||
| Linear side-by-side (12HB-a) | 8174 ± 26 | 8286 | 10,932 ± 37 | 10,694 | |
| Stacked end-to-end (12HB-b) | 8256 ± 29 | 8415 | 11,048 ± 41 | 10,750 | |
| Larger diameter barrel (12HB) | 8364 ± 33 | 8471 | 11,200 ± 47 | 10,925 | |
| Squished barrel (12HB-SQ) | 7374 ± 23 | ||||
| Octadecamer (18-mer) | |||||
| 18HB | 9578 ± 41 | ||||
| Triangle side-by-side (18HB-a) | 10,647 ± 30 | 10,801 | 14,433 ± 43 | 14,321 | |
| Linear side by side (18HB-b) | 11,530 ± 40 | 11,563 | 15,695 ± 58 | 14,953 | |
| Stacked end-to-end (18HB-c) | 11,724 ± 44 | 11,889 | 15,972 ± 64 | 14,983 | |
| Larger diameter barrel (18HB) | 13,364 ± 50 | 13,459 | 18,329 ± 72 | 17,236 | |
| Squished barrel (18HB-SQ) | 10,879 ± 32 |
Values in bold are the experimentally derived collision cross sections (CCS).