Department of Chemistry, P.O. Box 30012, Texas A&M University, College Station, Texas 77842, USA.
J Am Chem Soc. 2010 Jan 20;132(2):842-8. doi: 10.1021/ja9091825.
Molecular dynamics simulations of a nonpolar single-walled carbon nanotube (SWNT) solvated in aqueous solutions of urea, methanol, and trimethylamine N-oxide (TMAO) show clearly the effects of cosolvents on the hydration of the interior of the SWNT. The size of the SWNT was chosen to be small enough that water but not the cosolvent molecules can penetrate into its interior. Urea as a protein denaturant improves hydration of the interior of the SWNT, while the protein protectant TMAO dehydrates the SWNT. The interior of the SWNT is also dehydrated when methanol is added to the solution. The analysis of interaction energies of the water confined inside the SWNT pore shows that the stability of the confined water in the methanol and TMAO solutions mainly depends on electrostatic interactions. In contrast, both van der Waals and electrostatic interactions were shown to be important in stabilizing the confined water when the SWNT is immersed in the urea solution.
在水溶液中对非极性单壁碳纳米管（SWNT）进行溶剂化的分子动力学模拟，清楚地表明了共溶剂对 SWNT 内部水合作用的影响。SWNT 的大小选择得足够小，以至于水分子而不是共溶剂分子可以渗透到其内部。作为蛋白质变性剂的尿素改善了 SWNT 内部的水合作用，而蛋白质保护剂 TMAO 则使 SWNT 脱水。当向溶液中添加甲醇时，SWNT 的内部也会脱水。对限制在 SWNT 孔内的水的相互作用能的分析表明，甲醇和 TMAO 溶液中限制水的稳定性主要取决于静电相互作用。相比之下，当 SWNT 浸入尿素溶液中时，范德华和静电相互作用都被证明对稳定限制水很重要。
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