纳米尺度水行为及其对吸附的影响：以碳纳米管和双氯芬酸为例的案例研究
Nanoscale Water Behavior and Its Impact on Adsorption: A case study with CNTs and Diclofenac
AI总结：
本研究利用分子动力学模拟分析了水分子结构对双氯芬酸钾在单壁和双壁碳纳米管上吸附动力学的影响，发现水合层会显著改变吸附能垒，为优化水净化纳米材料的设计提供了重要指导。
摘要：
水是生命的基本组成部分，在调节代谢过程和促进必需分子溶解及运输方面发挥关键作用。然而，药物等新兴污染物的出现对水质和安全构成了重大挑战。基于纳米材料的技术作为一种有前景的工具被用于从水中去除这些污染物。尽管如此，界面水在纳米材料对化合物的吸附中扮演着重要角色，正如它在蛋白质折叠、酶活性和药物递送等生物过程中所起的作用一样。为了理解这一作用，在本研究中，我们采用分子动力学（MD）模拟来探讨双氯芬酸钾（K-DCF）在单壁（SWCNT）和双壁（DWCNT）碳纳米管上的吸附动力学，并考虑了干燥和湿润两种条件。我们的研究结果表明，碳纳米管周围水分子的结构化形成了水合层，这些水合层显著影响了活性位点的可及性以及污染物与吸附剂之间的相互作用强度。分析表明，与SWCNT相比，DWCNT中吸附的能垒更高，这归因于更强的水-表面相互作用。本研究强调了理解纳米尺度水行为对于优化水净化纳米材料设计和功能的重要性。这些发现可以指导开发更高效、更具选择性的纳米材料，从而增强污染物去除能力并确保更安全的水资源，同时也有助于更深入地理解基本的生物相互作用。
英文摘要：
Water is a fundamental component of life, playing a critical role in regulating metabolic processes and facilitating the dissolution and transport of essential molecules. However, the presence of emerging contaminants, such as pharmaceuticals, poses significant challenges to water quality and safety. Nanomaterials-based technologies arise as a promising tool to remove those contaminants from water. Nevertheless, interfacial water plays a major role in the adsorption of chemical compounds in the nanomaterials - as it plays in biological processes such as protein folding, enzyme activity, and drug delivery. To understand this role, in this study we employ Molecular Dynamics (MD) simulations to explore the adsorption dynamics of potassium diclofenac (K-DCF) on single-walled (SWCNT) and double-walled (DWCNT) carbon nanotubes, considering both dry and wet conditions. Our findings reveal that the structuring of water molecules around CNTs creates hydration layers that significantly influence the accessibility of active sites and the interaction strength between contaminants and adsorbents. Our analysis indicates higher energy barriers for adsorption in DWCNTs compared to SWCNTs, which is attributed to stronger water-surface interactions. This research highlights the importance of understanding nanoscale water behavior for optimizing the design and functionality of nanomaterials for water purification. These findings can guide the development of more efficient and selective nanomaterials, enhancing contaminant removal and ensuring safer water resources, while also contributing to a deeper understanding of fundamental biological interactions.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
