Materials Literature
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We have developed explicit- and implicit-solvent models for the flash nanoprecipitation process, which involves rapid coprecipitation of block copolymers and solutes by changing solvent quality. The explicit-solvent model uses the dissipative particle dynamics (DPD) method and the implicit-solvent model uses the Brown…
We have proposed a simple method to synthesize asymmetric Janus polymer particles at an emulsion interface. Morphological evolution of the particles with polymerization and their dependence on some key variables reveal that both cross-linking degree of the particles and interfacial tension difference play key roles in…
Self-assembled monolayer (SAM) modification is a widely used method to improve the functionality and stability of bulk and nanoscale materials. For instance, the chemical compatibility and utility of solution-phase nanoparticles are often improved using covalently bound SAMs. Herein, solution-phase gold nanoparticles…
Architecturally similar monomers were copolymerized with a water-oil discriminate fluorosurfactant to create hydrophilic-oleophobic coatings. Acrylic acid, hydroxyethyl methacrylate, and methyl methacrylate were used as comonomers with the fluorosurfactant macromer. The homopolymers of the selected comonomers are wate…
First-principles calculations of the second-order optical response functions and the dielectric functions of urea [CO(NH(2))(2)] and some of its derivatives such as monomethylurea (H(2)NCONHCH(3), MMU), and N,N'-dimethylurea (H(3)CHNCONHCH(3), DMU) crystals are performed. On the basis of the density functional theory…
The synthesis and thermotropic properties of novel V-shaped molecules having a central 1,3,4-thiadiazole core with a bend-angle of 160° are reported. The compounds consist of a shape-persistent oligo(phenylene ethynylene) scaffold with lateral alkyloxy substituents. One of the terminal aromatic units possesses an alko…
We present a simple analytic formalism to explain the unique resonance phenomenon in subwavelength high-contrast gratings (HCG). We show that the resonances are due to strong coupling between two surface-normal waveguide array modes resulting from abrupt and large index contrast. Simple expression for HCG quality fact…
Local electrical characterization of epitaxial graphene grown on 4H-SiC(0001) using electrostatic force microscopy (EFM) in ambient conditions and at elevated temperatures is presented. EFM provides a straightforward identification of graphene with different numbers of layers on the substrate where topographical deter…
Motivated by successful fabrication of monolayer materials consisting of hybrid graphene and boron nitride domains (Ci, L.; et al. Nat. Mater . 2010, 9, 430–435), we report a first-principles study of hybrid graphene/boron nitride (C-BN) nanoribbons with dihydrogenated edge(s). The first-principles study suggests that…
Understanding the electromagnetic interactions between plasmonic noble metal nanocrystals and different substrates is very important because a number of plasmon-based devices and applications, such as chemical and biological sensing, metamaterials, subwavelength waveguides, plasmon-enhanced photovoltaic cells, plasmon…
In this short review, we will briefly discuss the story of hydrogen storage, its impact on clean energy application, especially the challenges of using hydrogen adsorption for onboard application. After a short comparison of the main methods of hydrogen storage (high pressure tank, metal hydride and adsorption), we wi…
Capillarity approximation is used to study the free-energy landscape of nucleation when an intermediate metastable phase exists. The critical nucleus that corresponds to the saddle point of the free-energy landscape as well as the whole free-energy landscape can be studied using this capillarity approximation, and var…
For the simulation of fiber systems, there exist several stochastic models: systems of straight nonoverlapping fibers, systems of overlapping bending fibers, or fiber systems created by sedimentation. However, there is a lack of models providing dense, nonoverlapping fiber systems with a given random orientation distr…
We report on the photophysical properties of single-walled carbon nanotube (SWNT) suspensions in toluene solutions of poly[9,9-dioctylfluorenyl-2,7-diyl](PFO). Steady-state and time-resolved photoluminescence spectroscopy in the near-infrared and visible spectral regions are used to study the interaction of the disper…
Understanding the nature of nonbonded interactions on the graphene surface is a problem of outstanding interest. Highly reliable M05-2X/6-311++G**//M05-2X/6-31G* DFT calculations were performed to understand the interaction of small molecules and ionic species with graphenes. Various linear and branched polycyclic aro…
Understanding and controlling bond-breaking sequences of oxygenates on transition metal catalysts can greatly impact the utilization of biomass feedstocks for fuels and chemicals. The decomposition of ethylene glycol, as the simplest representative of biomass-derived polyols, was studied via density functional theory…
A superhydrophobic substrate that combines the superhydrophobic condensation effect and high enhancement ability of silver nanoparticle coated zinc oxide nanorods array (Ag@ZnO) is explored for surface enhanced Raman scattering (SERS). The effects of water contact angle and droplet volume on the final SERS signal inte…
The green-emitting phosphor Ca3Si2O4N2:Eu2+ was synthesized using a solid-state reaction. The luminescence properties, diffuse reflection spectrum, and thermal quenching were firstly studied, and a white light-emitting diode (wLED) was fabricated using the Eu2+-activated Ca3Si2O4N2 phosphor. Eu2+-doped Ca3Si2O4N2 exhi…
The surface structure of the SrTiO${}_{3}$(110) polar surface is studied by scanning tunneling microscopy and x-ray photoelectron spectroscopy. Monophased reconstructions in (5 $\ifmmode\times\else\texttimes\fi{}$ 1), (4 $\ifmmode\times\else\texttimes\fi{}$ 1), (2 $\ifmmode\times\else\texttimes\fi{}$ 8), and (6 $\ifmm…
In this paper, an overview of the fabrication and properties of high-quality La0.67Sr0.33MnO3 (LSMO) thin films is given. A high-quality LSMO film combines a smooth surface morphology with a large magnetization and a small residual resistivity, while avoiding precipitates and surface segregation. In the literature, ty…