First-principles analysis of phonon thermal transport properties of two-dimensional WS_2/WSe_2 heterostructures

The van der Waals(vdW)heterostructures of bilayer transition metal dichalcogenide obtained by vertically stacking have drawn increasing attention for their enormous potential applications in semiconductors and insulators.Here,by using the first-principles calculations and the phonon Boltzmann transport equation(BTE),we studied the phonon transport properties of WS2/WSe2 bilayer heterostructures(WS2/WSe2-BHs).The lattice thermal conductivity of the ideal WS2/WSe2-BHs crystals at room temperature(RT)was 62.98 W/mK,which was clearly lower than the average lattice thermal conductivity of WS2 and WSe2 single layers.Another interesting finding is that the optical branches below 4.73 THz and acoustic branches have powerful coupling,mainly dominating the lattice thermal conductivity.Further,we also noticed that the phonon mean free path(MFP)of the WS2/WSe2-BHs(233 nm)was remarkably attenuated by the free-standing monolayer WS2(526 nm)and WSe2(1720 nm),leading to a small significant size effect of the WS2/WSe2-BHs.Our results systematically demonstrate the low optical and acoustic phonon modes-dominated phonon thermal transport in heterostructures and give a few important guidelines for the synthesis of van der Waals heterostructures with excellent phonon transport properties.     

A theoretical study on the structure and hygroscopicity of ammonium dinitramide

Density functional theory (DFT) and the dispersion corrected DFT have been used to investigate the hygroscopicity of ammonium dinitramide (ADN). Calculation results show that the gaseous ADN has a strong hydrogen bond. But the ionic pair structure NH₄ ⁺ · N(NO₂)^? is stabilized upon the addition of water molecules. Natural bond orbital calculations suggest that the intra- and intermolecular orbital interactions LP(O) → σ*(N–H) or LP(O) → σ*(O–H) make the system stabilized as a whole. En energy decomposition analysis reveals that the interactions between ADN and H₂O are dominated by the electrostatic and orbital interactions. The formation reactions become more spontaneous with the increasing number of water molecules but can be weakened by the growing temperature from 200 to 400 K. Moreover, the molecular dynamic method is applied to explore a more realistic cluster model to study the interactions between ADN and H₂O.     

Electrochemical Characteristics of Discrete,Uniform, and Monodispersed Hollow Mesoporous Carbon Spheres in Double‐Layered Supercapacitors

Core–shell‐structured mesoporous silica spheres were prepared by using n‐octadecyltrimethoxysilane (C18TMS) as the surfactant. Hollow mesoporous carbon spheres with controllable diameters were fabricated from core–shell‐structured mesoporous silica sphere templates by chemical vapor deposition (CVD). By controlling the thickness of the silica shell, hollow carbon spheres (HCSs) with different diameters can be obtained. The use of ethylene as the carbon precursor in the CVD process produces the materials in a single step without the need to remove the surfactant. The mechanism of formation and the role played by the surfactant, C18TMS, are investigated. The materials have large potential in double‐layer supercapacitors, and their electrochemical properties were determined. HCSs with thicker mesoporous shells possess a larger surface area, which in turn increases their electrochemical capacitance. The samples prepared at a lower temperature also exhibit increased capacitance as a result of the Brunauer–Emmett–Teller (BET) area and larger pore size.     

Solvent‐Free Aerobic Chemoselective Oxidation of β‐Ionone catalyzed by N‐Hydroxyphthalimide/Co(acac)2

β‐Ionone was oxidized with O₂ under solvent‐free conditions catalyzed by an N‐hydroxyphthalimide/Co(acac)₂ system in mild conditions with high conversion and excellent selectivity to oxo‐β‐ionone or 5,6‐epoxy‐β‐ionone in different reaction conditions, respectively.     

Facile Method for One-Step Synthesis of 2,4,5-Triarylimidazoles Under Catalyst-Free,Solvent-Free,and Microwave-Irradiation Conditions

A green and efficient method for the synthesis of 2,4,5-triarylimidazoles by one-step condensation reaction of benzil, aromatic aldehyde, and ammonium acetate under catalyst-free, solvent-free, and microwave-irradiation conditions is reported. This method had many dramatic advantages, such as the short reaction time (3–5 min), good yields (80–99%), environmental friendliness, and convenient operation.     

Study on the Interaction Between Bovine Serum Albumin and Potassium Perfluoro Octane Sulfonate

The interactions between potassium perfluorooctanesulfonate (PFOS) and bovine serum albumin (BSA) were studied by fluorescence spectroscopy. The association constants between PFOS and BSA were obtained by fluorescence enhancing and fluorescence quenching respectively. Furthermore, fluorescence quenching was studied at different temperatures, and the binding constant was also determined by the method of fluorescence quenching. According to the thermodynamic parameters, the main binding force could be judged. The experimental results revealed that BSA and PFOS had strong interactions. The mechanism of quenching belonged to dynamic quenching and the main sort of binding force was hydrophobic force. IR-spectra proved the interaction changed the conformation of BSA.     

Microwave-Assisted Chemical Demulsification of Water-in-Crude-Oil Emulsions

Two case studies are presented that shows the effects of chemical demulsifiers used under conventional heating and in combination with microwave radiation on efficiency of demulsification and light transmittance of the water separated from the emulsions. The data shows that the chemical demulsifiers coupling with microwave radiation does a better job at demulsifying the water-in-crude-oil emulsions than when the chemical demulsifiers are used under conventional heating. The demulsification efficiency of AE-121 could reach 100% under microwave irradiation (300 W) for 50 seconds.     

Optical guided-wave study of a homeotropically aligned ferroelectric liquid crystal

Abstract

The excitation of optical modes is used to study the optical tensor configuration in a thin ferroelectric liquid crystal layer, cooled from the initially homeotropically aligned nematic phase. By monitoring the angular dependent reflectivity for plane polarized radiation coupled into the guided modes in the smectic C* layer and subsequently fitting the recorded data to predictions from multilayer optics theory, the optical tensor configuration in the layer is fully evaluated. Iteratively modelling the full tilt/twist profile in the cell, progressively converging the predicted reflectivity to experimental data, gives a complete and very well specified picture of the optical tensor throughout the cell. By studying the cell at various temperatures, the temperature dependence of the tilt of the major axis of the optic tensor (which may be related to the cone angle if the smectic layers are parallel to the cell surface) has been established. The temperature dependent optical dielectric constants have also been obtained.     

In situ self-assembly synthesis of gold nanoparticle arrays on polystyrene microspheres and their surface plasmon resonance

Gold (Au) nanoparticle arrays with tunable morphology and optical characteristics were synthesized by in-situ self-assembly process that occurred on the surface of aniline-modified polystyrene (PS) microspheres. The method can be used to control the growth of both single and aggregated Au nanoparticle arrays on PS microsphere surface. This method could also be adapted for synthesis of other noble metals hybrid materials, which opens exciting opportunities for their practical applications.