Table 1 The details of performed systems in this study.
From: Theoretic Study on Dispersion Mechanism of Boron Nitride Nanotubes by Polynucleotides
System | BNNT | Radius of BNNT (nm) | polynucleotides | Atoms | Simulation time (ns) |
|---|---|---|---|---|---|
MD simulations | |||||
BNNT(9, 9)-A15 | Single BNNT(9, 9) | 0.620 | A15 | 63, 559 | 20 |
BNNT(9, 9)-T15 | Single BNNT(9, 9) | 0.620 | T15 | 63, 544 | 20 |
BNNT(9, 9)-C15 | Single BNNT(9, 9) | 0.620 | C15 | 63, 559 | 20 |
BNNT(9, 9)-G15 | Single BNNT(9, 9) | 0.620 | G15 | 63, 592 | 20 |
MBNNT(9, 9) | 9 BNNT(9, 9) | 0.620 | / | 194, 084 | 100 |
MBNNT(9, 9)-A15 | 9 BNNT(9, 9) | 0.620 | A15 | 252, 212 | 100 |
MBNNT(9, 9)-T15 | 9 BNNT(9, 9) | 0.620 | T15 | 252, 917 | 100 |
MBNNT(9, 9)-C15 | 9 BNNT(9, 9) | 0.620 | C15 | 253, 049 | 100 |
MBNNT(9, 9)-G15 | 9 BNNT(9, 9) | 0.620 | G15 | 252, 674 | 100 |
BNNT(5, 5)-A15 | Single BNNT(5, 5) | 0.345 | A15 | 35, 567 | 20 |
BNNT(5, 5)-T15 | Single BNNT(5, 5) | 0.345 | T15 | 35, 585 | 20 |
BNNT(5, 5)-C15 | Single BNNT(5, 5) | 0.345 | C15 | 35, 546 | 20 |
BNNT(5, 5)-G15 | Single BNNT(5, 5) | 0.345 | G15 | 35, 564 | 20 |
MBNNT(5, 5)-A15 | 9 BNNT(5, 5) | 0.345 | A15 | 213, 745 | 100 |
MBNNT(5, 5)-T15 | 9 BNNT(5, 5) | 0.345 | T15 | 214, 871 | 100 |
DFT calculations | |||||
BNNT(9, 9)-A | Single BNNT(9, 9) | A | |||
BNNT(9, 9)-T | Single BNNT(9, 9) | T | |||
BNNT(5, 5)-A | Single BNNT(5, 5) | A | |||
BNNT(5, 5)-T | Single BNNT(5, 5) | T | |||
