Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599, USA.
J Phys Chem B. 2010 Oct 28;114(42):13410-4. doi: 10.1021/jp1072654.
We used molecular dynamics computer simulations to study the character of interactions between two nanoscale graphene plates in water and also between plates made of "carbon" atoms that have different interaction strength with water. Fluctuations in the number of water molecules in the confined space between plates are qualitatively similar when the plates are made of graphene or when the plates contain "carbon" atoms with weaker "carbon"-water interaction strength. We also observed that these fluctuations are strongly enhanced compared to the fluctuations observed next to a single plate. If the character of water fluctuations in the confined space determines the character of interactions, then it is possible to conclude that the interaction between graphene plates in water is hydrophobic.
我们使用分子动力学计算机模拟来研究两个纳米级石墨烯片在水中以及由与水相互作用强度不同的“碳”原子组成的片之间相互作用的特性。当片由石墨烯制成或片包含与水相互作用强度较弱的“碳”原子时，板之间受限空间中水分子数量的波动在定性上是相似的。我们还观察到，与单个片相邻的波动相比，这些波动得到了极大的增强。如果受限空间中水分子波动的特性决定了相互作用的特性，那么可以得出结论，水在石墨烯片中的相互作用是疏水的。
