An Ab Initio Description of the Mott Metal-Insulator Transition of M2_{2} Vanadium Dioxide

Using an \textit{ab initio} approach based on the GW approximation which includes strong local \textbf{k}-space correlations, the Metal-Insulator Transition of M$_2$ vanadium dioxide is broken down into its component parts and investigated. Similarly to the M$_{1}$ structure, the Peierls pairing of the M$_{2}$ structure results in bonding-antibonding splitting which stabilizes states in which the majority of the charge density resides on the Peierls chain. This is insufficient to drop all of the bonding states into the lower Hubbard band however. An antiferroelectric distortion on the neighboring vanadium chain is required to reduce the repulsion felt by the Peierls bonding states by increasing the distances between the vanadium and apical oxygen atoms, lowering the potential overlap thus reducing the charge density accumulation and thereby the electronic repulsion. The antibonding states are simultaneously pushed into the upper Hubbard band. The data indicate that sufficiently modified GW calculations are able to describe the interplay of the atomic and electronic structures occurring in Mott metal-insulator transitions.Comment: 10 Pages, 7 Figure

Development of Adiabatic Criterion for Runaway Detection and Safe Operating Condition Designing in Semibatch Reactors

To prevent the occurrence of thermal runaway accidents in semibatch reactors (SBRs), it is desirable and practicable to develop criteria that can distinguish between the safe and runaway operating regions. In this article a new safety criterion, namely, the adiabatic criterion, has been developed for SBRs in which liquid homogeneous as well as liquid–liquid heterogeneous reactions with arbitrary reaction orders occur. It states that an SBR is operated in the potential runaway situation if the value of the adiabatic criterion exceeds zero at a segment of the reaction path. Numerical results show that the adiabatic criterion is more conservative than the two other criteria (divergence criterion and target temperature criterion). However, the adiabatic criterion is not suitable to reactions with autocatalytic behaviors. Also knowledge of activation energies and reaction enthalpies is necessary to utilize the adiabatic criterion

Designing Thermally Safe Operation Conditions for Isoperibolic Liquid–Liquid Semibatch Reactors without Kinetic and Solubility Parameters: I. Development of the Procedure for Kinetically Controlled Reactions

In the fine and pharmaceutical chemical industries, designing thermally safe operating conditions for liquid–liquid semibatch reactors (SBRs) is a very important issue to prevent the occurrence of thermal runaway. However, because of the time and money constraints in determining the kinetic and solubility parameters for liquid–liquid reactions in practice, it is essential to develop a kinetic-parameters-free and solubility-parameter-free procedure to determine thermally safe operating conditions for liquid–liquid SBRs. In this work, the primary contribution is to develop a simple procedure, with no requirement of kinetic and solubility parameters, to designing thermally safe operating conditions for liquid–liquid SBRs in which kinetically controlled liquid–liquid reactions occur. For this purpose, a modified definition of QFS operation is proposed first. Then, a series of theoretical tools based on the modified definition of QFS operation are developed to design thermally safe operating conditions. Finally, the practical procedure/with no requirement for kinetic and solubility parameters is introduced. In addition, it is worthwhile to note that the procedure developed in this paper is not valid for completely or even partially diffusion-controlled liquid–liquid reactions and the method proposed in this article can be used only when the reaction rate order is equal to 2

Energy Level Alignment and Charge Carrier Mobility in Noncovalently Functionalized Graphene

Density functional theory calculations have been performed to assess the electronic structure of graphene overlaid with a monolayer of electro-active conjugated molecules, being either electron donors or electron acceptors. Such a noncovalent functionalization results in a work function modification that scales with the amount of electron transfer from or to graphene, in line with the formation of an interfacial dipole. The charge transfer is accompanied by a pinning of the donor HOMO/acceptor LUMO around the Fermi level and a shift in the vacuum level. The use of the Boltzmann transport equation combined with the deformation potential theory shows that large charge carrier mobilities are maintained upon noncovalent functionalization of graphene, thereby suggesting that molecular doping is an attractive approach to design conductive graphene electrodes with tailored work function

The effect of cavernous nerve traction on erectile function in rats

<div><p>We performed this study to evaluate the effect of cavernous nerve (CN) traction on erectile function in rats. Thirty-two 8- week-old Sprague–Dawley rats were divided into four groups: control, 1-minute CN traction, 2-minute CN traction, and 2-minute CN crush. CN traction was performed using a glass hook with a tensile force of 0.2 Newton. One month later, the mean arterial pressure (MAP) and intracavernosal pressure (ICP) in response to CN stimulation were measured to assess erectile function. The penis and major pelvic ganglion (MPG) were harvested to explore the expression of neuronal nitric oxide synthase (nNOS) and neurofilament, fibrosis and apoptosis. The ICP/MAP ratio was reduced in the 2-minute CN traction group compared with the control group (P < 0.05). The ICP/MAP ratio in the CN crush group was lower than in the other three groups (P < 0.05, for each). Expression of nNOS in both MPG and dorsal penile nerve was lower in the CN traction group than in the control group, but was higher than in the CN crush group (P < 0.05). Nerve fiber number in the dorsal penile nerve was reduced by 2-minute CN traction (P < 0.05). The ratios of collagen to smooth muscle content and the apoptosis were both increased the in 2-minute CN traction group compared with the control group (P < 0.05). The findings indicate that CN traction is an effective CN injury model and the injury it caused is relatively mild compared with the CN crush model.</p></div

High-Performance Photoelectrochemical Enzymatic Bioanalysis Based on a 3D Porous Cu_<i>x</i>O@TiO₂ Film with a Solid–Liquid–Air Triphase Interface

The accurate detection of H2O2 is crucial in oxidase-based cathodic photoelectrochemical enzymatic bioanalysis but will be easily compromised in the conventional photoelectrode–electrolyte diphase system due to the fluctuation of oxygen levels and the similar reduction potential between oxygen and H2O2. Herein, a solid–liquid–air triphase bio-photocathode based on a superhydrophobic three-dimensional (3D) porous micro–nano-hierarchical structured CuxO@TiO2 film that was constructed by controlling the wettability of the electrode surface is reported. The triphase photoelectrochemical system ensures an oxygen-rich interface microenvironment with constant and sufficiently high oxygen concentration. Moreover, the 3D porous micro–nano-hierarchical structures possess abundant active catalytic sites and a multidimensional electron transport pathway. The synergistic effect of the improved oxygen supply and the photoelectrode architecture greatly stabilizes and enhances the kinetics of the enzymatic reaction and H2O2 cathodic reaction, resulting in a 60-fold broader linear detection range and a higher accuracy compared with the conventional solid–liquid diphase system

Comparison of erectile function in each group.

<p>(A) Representative recordings of intracavernosal pressure (ICP) and arterial pressure during 1-min electrical stimulation at 2.5V, 5.0V and 7.5V. (B,C,D) The ratio of ICP to mean arterial pressure (MAP) for each group, at 2.5V, 5.0V and 7.5V. N = 8 in each group. * P<0.05 compared with control group. # P<0.05 compared with 2-min CN crush group.</p

Data_Sheet_1_Wind loss model for the thick canopies of orchard trees based on accurate variable spraying.ZIP

Variable application by wind is an efficient application technology recommended by the Food and Agriculture Organization (FAO) of the United Nations that can effectively improve the deposition effect of liquid medicine in a canopy and reduce droplet drift. In view of the difficulty of modelling wind forces in orchard tree canopies and the lack of a wind control model, the wind loss model for a canopy was studied. First, a three-dimensional wind measurement test platform was built for an orchard tree canopy. The orchard tree was located in three-dimensional space, and the inner leaf areas of the orchard tree canopy and the wind force in different areas were measured. Second, light detection and ranging (LiDAR) point cloud data of the orchard tree canopy were obtained by LiDAR scanning. Finally, classic regression, partial least squares regression (PLSR), and back propagation (BP) neural network algorithms were used to build wind loss models in the canopy. The research showed that the BP neural network algorithm can significantly improve the fitting accuracy of the model. Under different fan speeds of 1,381 r/min, 1,502 r/min, and 1,676 r/min, the coefficient of determination (R2) of the model were 81.78, 72.85, and 69.20%, respectively, which were 19.38, 7.55, and 12.3% higher than those of the PLSR algorithm and 21.48, 22.25, and 24.3% higher than those of multiple regression analysis. The comparison showed that the BP neural network algorithm obtains the highest model accuracy, but because the model is not intuitive, PLSR has the advantages of intuitive and simple models in the three algorithms. In practical applications, the wind loss model based on a BP neural network or PLSR can be selected according to the operational requirements and software and hardware conditions. This study can provide a basis for wind control in precise variable spraying and promote the development of wind control technologies.</p

Changes of the transforming growth factor-β1 (TGF-β1)–Smad2/3 pathway in corpus cavernosum.

<p>(A) The expression of TGF-β1, Smad2/3 and phosphorylated Smad2/3 (p-Smad2/3) in penile tissue detected by western blot. (B,C,D) Relative density of TGF-β1, p-Smad2/3, and Smad2/3 compared with β-actin. Data are shown as the fold changes over the control group. N = 6 in each group. * P<0.05 compared with control group. # P<0.05 compared with 2-min CN crush group.</p

Changes of neuronal nitric oxide synthase(nNOS) and neurofilament content in the corpus cavernosum and MPG.

<p>(A) Neurofilament staining (green) and nNOS staining (red) in the dorsal penile nerve from different groups were performed with immunofluorescence. Nuclei were stained with DAPI (blue). Magnification: 400×. (B,C) Ratio of neurofilament positive area to the whole dorsal penile nerve area and nNOS positive area to the whole dorsal penile nerve area of four groups. Data are shown in the form of percentage. (D) Representative western blot bands for nNOS in the corpus cavernosum and MPG respectively. (E,F) Relative density of nNOS compared with β-actin in the corpus cavernosum and MPG. Data are shown as the fold changes over the control group. N = 6 in each group.* P<0.05 compared with control group. # P<0.05 compared with 2-min CN crush group.</p