Title: Science of Nanofluidics and Energy Conversion
Description: The emerging subject of nanofluidics, where solids and fluids interact closely at the nanoscale, has exhibited radically different from their macroscopic counterparts (and sometimes counterintuitive), and yet relatively less explored. On the other hand, the resulting unique properties may contribute to a number of innovative functions with fascinating applications. Among various exciting potential applications, an important and ever expanding one is to provide alternative solutions to energy conversion with high efficiency, including energy absorption, actuation and harvesting. In this dissertation, we first report a novel protection mechanism of energy capture through which an intensive impact or blast energy can be effectively mitigated based on a nonwetting liquid-nanoporous material system. The captured energy is stored in nanopores in the form of potential energy of intercalated water molecules for a while, and not necessarily converted to other forms of energy (e.g. heat). At unloading stage, the captured energy will be released gradually due to the hydrophobic inner surfaces of nanopores through the diffusion of water molecules out of nanopores, thus making this system reusable.

Several key controlling factors including impacting velocity, nanopore size, nanopore structure, and liquid phase have been investigated on the capacity of energy capture. The molecular mechanism is elucidated through the study of water molecular distributions inside nanpores. These molecular dynamic (MD) findings are quantitatively verified by a parallel blast experiment on a zeolite/water system. During the transport of confined liquid molecules, the friction resistance exerted by solid atoms of nanopores to liquid molecules will dissipate part of energy, and is highly dependent of temperature of liquid molecules and wall morphology of nanopores. Using MD simulations, the effects of temperature and wall roughness on the transport resistance of water molecules inside nanopores are investigated in Chapter 3. The effective shear stress and nominal viscosity that dominate the nanofluidic transport resistance are extracted and coupled with the nanopore size, transport rate, and liquid property.

The molecular-level mechanisms are revealed through the study of the density profile and hydrogen bonding of confined liquid molecules. A parallel experiment on a nanoporous carbon-liquid system is carried out and qualitatively verifies MD findings. Motived by the well-known thermo- and electro-capillary effect, Chapter 4 and Chapter 5 present a conceptual design of thermal and electric actuation system by adjusting the relative hydrophobicity of a liquid-nanoporous system through a thermal and electric field, respectively. The thermally and electrically dependent infiltration behaviors of liquids into nanopores are analyzed by using MD simulations. The fundamental molecular characteristics, including the density profile, contact angle, and surface tension of the confined liquid molecules, are examined to reveal underlying mechanisms. The energy density, power density, and efficiency of both thermal and electric actuation systems are explored and their variations with pore size, solid phase, and liquid phase are evaluated.

Thermally and electrically controlled infiltration experiments on a zeolite-water /electrolyte solution system are performed accordingly to qualitatively validate these findings. These energy actuation systems can also become high density thermal or electric storage devices with proper designs. Energy harvesting by the flow of a hydrochloric acid-water solution through a nanopore is explored using atomistic simulations in the last chapter. Through ion configurations near the pore wall, an averaged ion drifting velocity is determined, and the induced voltage along the axial direction is obtained as a function of key material parameters, including the applied flow rate, environmental temperature, solution concentration and nanopore size. The molecular mechanism of ion hopping and motion is revealed. This study shed light on harvesting wasted thermal and mechanical energy from ambient environmental sources such as wasted heat in power plants. Nanofluidics is a novel and thriving research area, whose couplings with other disciplines such as material, mechanical, physical, chemical, electrical engineering are open.