| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383877 | Chemical Physics Letters | 2011 | 4 Pages |
Abstract
⺠MD simulations showed that extended conformations of n-alkanes smaller than n-C22 are preferred in water. ⺠A geometric description of the different conformations allows the calculation of reliable ÎGc and Ea values in water. ⺠The solvent-excluded volume increases on passing from a spherical shape to an elongated spherocylindrical one. ⺠This causes an increase in the magnitude of both ÎGc and Ea, but the latter prevails and chain collapse does not occur.
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Authors
Giuseppe Graziano,