Alsknight1506

We demonstrated ultrahigh sensitivity with excellent recovery time for H2S, NH3, NO2, and NO molecules on the sulfur and selenium surfaces of Janus WSSe monolayers using density functional theory. The selenium surface of the WSSe monolayer showed strong adsorption in comparison to the sulfur surface. The respective adsorption energies for H2S, NH3, NO2 and NO molecules are -0.193 eV, -0.220 eV, -0.276 eV, and -0.189 eV. These values are higher than the experimentally reported values for ultrahigh sensitivity gas sensors based on MoS2, MoSe2, WS2, and WSe2 monolayers. The computed adsorption energy and recovery time suggest that the desorption of gas molecules can be achieved easily in the WSSe monolayer. Further, the probable vacancy defects SV, SeV, and (S/Se)V and antisite defects SSe, and SeS are considered to understand their impact on the adsorption properties with respect to the pristine WSSe monolayer. We observed that the defect-including WSSe monolayers showed enhanced adsorption energy with fast recovery, which makes the Janus WSSe monolayer an excellent material for nanoscale gas sensors with ultrahigh sensitivity and excellent recovery time.We have conducted comprehensive rheological and rheo-birefringence characterizations of a series of semidilute ethyl cellulose (EC)/α-terpineol dispersions under steady shear flow. The EC dispersions investigated have commonly been utilized as a binder agent in fabricating metal/metal-oxide pastes for a number of industrial applications, and were recently demonstrated to foster nearly monodisperse spherical aggregates under dilute conditions. Herein, semidilute EC dispersions are shown to exhibit rheological features practically no different from those known for standard entangled polymer solutions. The corresponding rheo-birefringence responses, however, reveal microstructural features that are reminiscent of general colloidal systems. The steady-state feature reveals a universal stress-birefringence relationship at various EC concentrations, along with a common critical stress (∼200 Pa) at which the EC network breaks into smaller clusters. selleckchem The transient feature displays prominent and long-persisting periodic oscillations that have previously been observed only for nearly monodisperse rod-like colloids or liquid crystals. The overall findings shed new light on the role of EC serving as a commonplace polymer binder in industry and, from a scientific perspective, raise interesting questions related to the characteristic rheological and microstructural features of general polymer dispersions in overlapped regimes.The reaction of hydroxymethyl hydroperoxide (HMHP, HOCH2OOH) with the simplest Criegee intermediate, CH2OO, has been examined using quantum chemical methods with transition state theory. Geometry optimization and IRC calculations were performed using the M06-2X, MN15-L, and B2PLYP-D3 functionals in conjunction with the aug-cc-pVTZ basis set. Single point energy calculations using QCISD(T) and BD(T) with the same basis set have been performed to determine the energy of reactants, reactive complexes, transition states, and products. Rate coefficients have been obtained using variational transition state theory. The addition of CH2OO on the three different oxygen atoms in HMHP has been considered and the ether oxide forming channel, CH2OO + HOCH2OOH → HOCH2O(O)CH2OOH (channel 2), is the most favorable. The best computed standard enthalpy of reaction (ΔH) and zero-point corrected barrier height are -20.02 and -6.33 kcal mol-1, respectively. The reaction barrier is negative and our results suggest that both the inner and outer transition states contribute to the corresponding overall reactive flux in the tropospheric temperature range (220 K to 320 K). A two-transition state model has been used to obtain reliable rate coefficients at the high-pressure limit. The pressure-dependent rate coefficient calculations using the SS-QRRK theory have shown that this channel is pressure-dependent. Moreover, our investigation has shown that the ether oxide formed may rapidly react with SO2 at 298 K to form SO3, which can, in turn, react with water to form atmospheric H2SO4. A similar calculation has been conducted for the reaction of HMHP with OH, suggesting that the titled reaction may be a significant sink of HMHP. Therefore, the reaction between CH2OO and HOCH2OOH could be an indirect source for generating atmospheric H2SO4, which is crucial to the formation of clouds, and it might relieve global warming.The integration of liver metabolism and hepatotoxicity evaluation for anticancer bioactivity assays in vitro is of fundamental importance to better predict the efficacy and safety of anticancer drugs. In particular, there is a lack of co-culture techniques that can fully mimic the physiological microenvironment at speeds consistent with high-throughput screening. Herein, an integrated Biomimetic Array Chip (iBAC) that enables co-culture of three-dimensional (3D) liver and tumor microtissues was developed for advanced anticancer bioactivity screening at throughputs. The iBAC consisted of two functional chips, a liver chip and a tumor chip containing a cross-shaped protrusion on the tip of a pillar array for co-culture. First, the 3D biomimetic liver microtissue on the liver chip was optimized to mimic superior liver function. Next, the constructed iBAC was evaluated for metabolism-induced anticancer bioactivity by using model prodrugs and for the effect of drug-drug interactions. Finally, the functionality of the iBAC for simultaneous evaluation of anticancer bioactivity and hepatotoxicity was verified. The iBAC exhibits superior performance in biomimetic and integrated functions as well as operationally simple and high-throughput co-culture that makes a good balance between functionality and throughput. Overall, the iBAC provides an integrated, biomimetic and high-throughput co-culture platform to complement the conventional bioactivity assay in tiered screening strategies and could be used as a secondary screening tool at the early phase of drug development.We developed a multi-analysis system that can measure in situ time-resolved quick XAFS (QXAFS) and in situ three-dimensional XAFS-CT spatial imaging in the same area of a cathode electrocatalyst layer in a membrane-electrode assembly (MEA) of a polymer electrolyte fuel cell (PEFC) at the BL36XU beamline of SPring-8. The multi-analysis system also achieves ex situ two-dimensional nano-XAFS/STEM-EDS same-view measurements of a sliced MEA fabricated from a given place in the XAFS-CT imaged area at high spatial resolutions under a water-vapor saturated N2 atmosphere using a same-view SiN membrane cell. In this study, we applied the combination method of time-resolved QXAFS/3D XAFS-CT/2D nano-XAFS/STEM-EDS for the first time for the visualization analysis of the anode-gas exchange (AGEX) (simulation of the start-up/shut-down of PEFC vehicles) degradation process of a PEFC MEA Pt/C cathode. The AGEX cycles bring about serious irreversible degradation of both Pt nanoparticles and carbon support due to a spike-like large voltage increase.