利用受限在石墨烯片层间流体流动发电的纳米能量转换器

It is one of hot topics in the nano energy field since the nano generator plays a key role in the self-powered devices. Recent experimental results indicate that electricity can be generated by fluid flowing along the surface of graphene. So, it is expected to produce an efficient and controllable nano energy converter. In this project, we propose a new concept of self-powered nano energy converter which can efficiently transform kinetic energy of fluid flowing inside the nano pores composed of graphene layers into electricity by coupling interaction between fluid and graphene. The directed transportation of fluid through the nano pore is driven by the disturbance of the non-equilibrium environment. To achieve this goal, we should understand how transportation of the fluid confined inside the nano pore composed of graphene layers is driven by the disturbance of environment, and the mechanism of energy conversion. We try to solve the key problems by using molecular dynamics simulation, density functional theory (DFT) and statistical dynamics theory, including special dynamical behavior different from the bulk water, the synergistic effect between water molecules confined in nanoscale space due to hydrogen bonding interactions, the reversal current and resonance phenomenon induced by external disturbance, coupling the movement of water molecules, ions with transport of electrons and the related laws governing the transportation.

纳米能量转换器是解决纳米器件能量自供的关键，已成为微型能源研究领域的热点之一。基于流体在石墨烯表面流动能够产生电的基本原理，有望制备出高效、可控的纳米能量转换器。本项目主要研究利用环境中普遍存在的非平衡扰动来驱动石墨烯片层构成的纳米孔道中的流体定向输运，通过石墨烯与流体形成的界面相互作用把流体的动能转换为电能的自驱动纳米能量转换器。要解决的关键问题是理解纳米尺度下的环境非平衡扰动如何高效驱动纳米孔道中的流体及其能量转换微观机制。我们将采用分子动力学模拟、密度泛函理论和统计动力学理论相结合的方法对关键问题展开研究，包括受限在纳米空间中水分子之间由于氢键相互作用而表现出的特殊动力学行为、协同作用，外界扰动导致的流的翻转与共振现象，水分子、离子与电子耦合输运以及与各种外界因素的耦合作用规律。

我们通过分子模拟研究了纳米流体能量转换器涉及的一些基本科学问题，如：双层石墨烯片层与碳纳米锥构成的纳米孔道中流体的流动规律，石墨烯片层非平衡扰动驱动水输运与堵塞问题，在纳米孔道中气体吸附聚集与纳米气泡的形成机理，外电场对受限孔道中水结构与纳米气泡、气体水合物稳定性的影响，纳米气泡对流体流动的堵塞效应以及利用机械共振疏通纳米孔道的机理与能量转换形式探究。在完成项目过程中，共培养了4位硕士生，另外4位硕士生在读，继续做后续的研究课题。