Baowan Duangkamon, Thamwattana Ngamta
Department of Mathematics, Faculty of Science, Mahidol University, Rama VI Road, Bangkok 10400, Thailand.
School of Information and Physical Sciences, University of Newcastle, Callaghan, NSW 2308, Australia.
ACS Omega. 2023 Jul 18;8(30):27366-27374. doi: 10.1021/acsomega.3c02632. eCollection 2023 Aug 1.
Carbon nanotubes can be used as ultrafast liquid transporters for water purification and drug delivery applications. In this study, we mathematically model the interaction between water clusters and carbon nanotubes using a continuum approach with the Lennard-Jones potential. Since the structure of water clusters depends on the confining material, this paper models the cluster as a cylindrical column of water molecules located inside a carbon nanotube. By assuming the system of two concentric cylinders, we derive analytical expressions for the interaction energy and force, which are used to determine the mechanics and physical parameters that optimize water transport in the nanotubes. Additionally, we adopt Verlet algorithm to investigate the ultrahigh-speed dynamics of water clusters inside carbon nanotubes. For a given carbon nanotube, we find that the cluster's length and the surface's wettability are important factors in controlling the dynamics of water transport. Our findings here demonstrate the possibility of using carbon nanotubes as effective nanopumps in water purification and nanomedical devices.
碳纳米管可作为超快速液体输送器用于水净化和药物递送应用。在本研究中，我们使用具有 Lennard-Jones 势的连续介质方法对水团簇与碳纳米管之间的相互作用进行数学建模。由于水团簇的结构取决于限制材料，本文将团簇建模为位于碳纳米管内的圆柱形水分子柱。通过假设两个同心圆柱的系统，我们推导了相互作用能和力的解析表达式，这些表达式用于确定优化纳米管中水传输的力学和物理参数。此外，我们采用 Verlet 算法研究碳纳米管内水团簇的超高速动力学。对于给定的碳纳米管，我们发现团簇的长度和表面润湿性是控制水传输动力学的重要因素。我们在此的发现证明了在水净化和纳米医疗设备中使用碳纳米管作为有效纳米泵的可能性。
