水在碳纳米管内沸腾：朝向有效的药物释放
Water Boiling inside Carbon Nanotubes: Towards Efficient Drug Release
摘要：
我们表明，使用分子动力学模拟的空间限制内的碳纳米管（CNT）的水大大提高其沸点温度和一个小的温度增长以上的沸点显着提高内部压力。毛细管理论成功地预测了沸点升高到2 nm，低于该值时，理论和原子模拟之间会发生较大的偏差。水在狭窄的碳纳米管内表现出质的不同，表现出过渡到一个不寻常的阶段，其中压力是气体样的，并随温度线性增长，而扩散常数是温度无关的。通过CNT直径对沸腾的精确控制，连同沸点以上的内部压力的快速增长，提出了一种新的药物递送方案。极性药物分子被包装在碳纳米管内;后者被递送到活组织中并被激光加热。溶剂沸腾破坏CNT封端剂并释放药物。
英文摘要：
We show using molecular dynamics simulation that spatial confinement of water inside carbon nanotubes (CNT) substantially increases its boiling temperature and that a small temperature growth above the boiling point dramatically raises the inside pressure. Capillary theory successfully predicts the boiling point elevation down to 2 nm, below which large deviations between the theory and atomistic simulation take place. Water behaves qualitatively different inside narrow CNTs, exhibiting transition into an unusual phase, where pressure is gas-like and grows linearly with temperature, while the diffusion constant is temperature-independent. Precise control over boiling by CNT diameter, together with the rapid growth of inside pressure above the boiling point, suggests a novel drug delivery protocol. Polar drug molecules are packaged inside CNTs; the latter are delivered into living tissues and heated by laser. Solvent boiling destroys CNT capping agents and releases the drug.
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