Mingjie Wei

Surface Attachment of Gold Nanoparticles Guided by Block Copolymer Micellar Films and Its Application in Silicon Etching

Patterning metallic nanoparticles on substrate surfaces is important in a number of applications. However, it remains challenging to fabricate such patterned nanoparticles with easily controlled structural parameters, including particle sizes and densities, from simple methods. We report on a new route to directly pattern pre-formed gold nanoparticles with different diameters on block copolymer micellar monolayers coated on silicon substrates. Due to the synergetic effect of complexation and electrostatic interactions between the micellar cores and the gold particles, incubating the copolymer-coated silicon in a gold nanoparticles suspension leads to a monolayer of gold particles attached on the coated silicon. The intermediate micellar film was then removed using oxygen plasma treatment, allowing the direct contact of the gold particles with the Si substrate. We further demonstrate that the gold nanoparticles can serve as catalysts for the localized etching of the silicon substrate, resulting in nanoporous Si with a top layer of straight pores.

Water Flow inside Polamide Reverse Osmosis Membranes: A Non-Equilibrium Molecular Dynamics Study

Water flow inside polyamide (PA) reverse osmosis (RO) membranes is studied by steady state nonequilibrium molecular dynamics (NEMD) simulations in this work. The PA RO membrane is constructed with the all-atom model, and the density and average pore size obtained thereby are consistent with the latest experimental results. To obtain the time-independent water flux, a steady state NEMD method is used under various pressure drops. The water flux in our simulations, which is calculated under higher pressure drops, is in a linear relation with the pressure drops. Hence, the water flux in lower pressure drops can be reliably estimated, which could be compared with the experimental results. The molecular details of water flowing inside the membrane are considered. The radial distribution function and residence time of water around various groups of polyamide are introduced to analyze the water velocities around these groups, and we find that water molecules flow faster around benzene rings than around carboxyl or amino groups in the membrane, which implies that the main resistance of mass transport of water molecules comes from the carboxyl or amino groups inside the membranes. This finding is in good consistency with experimental results and suggests that less free carboxyl or amino groups should be generated inside RO membranes to enhance water permeance.

Resistance of water transport in carbon nanotube membranes

Carbon nanotube (CNT) membranes have long been considered as next-generation membranes due to superfast water transport inside tubes. However, a large pressure loss occurs at the pore mouth, and consequently water transport through the whole tubes is significantly retarded. To find out the reason behind this, we conduct systematic non-equilibrium molecular dynamics (NEMD) simulations on water transport through CNT membranes with various tube diameters and lengths. The whole transport resistance is contributed by the interfacial and interior parts, and the interfacial contribution plays a dominating role in short tubes and only can be ignored when the tube length reaches a scale of several micrometers. With regard to the origin of the interfacial resistance, the hydrogen bonding rearrangement (HBR) effect accounts for at least 45%, and the rest is attributed to the geometrical or steric crowding of water molecules near the pore mouth. To reduce the dominant interfacial resistance, we change the shape of the pore mouth from plate to hourglass by mimicking the aquaporin water channels. The interfacial resistance is thus decreased by >27%. It is also found that the reduction is originated from the optimized HBR rather than the subdued steric crowding of water molecules near the pore mouth.