Research Article
A Simulation Study on the Swelling and Shrinking Behaviors of Nanosized Montmorillonite Based on Monte Carlo and Molecular Dynamics
Table 4
Force field and charges of montmorillonite and water.
| | Type | Atom | Symbol | (e) | (Å) | (kcal/mol·Å) |
| | Montmorillonite | O (bridging oxygen) | ob | -1.050 | 3.5532 | 0.1554 | | O (hydroxyl oxygen) | oh | -0.950 | 3.5532 | 0.1554 | | Na (interlayer cation) | Na | 1.0 | 2.6378 | 0.1301 | | Ca (interlayer cation) | Ca | 2.0 | 3.2237 | 0.1000 | | H (hydroxyl hydrogen) | ho | 0.425 | — | — | | Mg (octahedral magnesium) | mgo | 1.360 | 5.9090 | | | Al (tetrahedral aluminum) | at | 1.5750 | 3.7064 | | | Al (octahedral aluminum) | ao | 1.575 | 4.7943 | | | Si (tetrahedral silicon) | st | 2.100 | 3.7064 | |
| | Water | O (H2O) | o | -0.820 | 3.5532 | 0.1554 | | H (H2O) | h | 0.410 | 0.0000 | 0.0000 |
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