Improving the gas barrier,mechanical and thermal properties of poly(vinyl alcohol) with molybdenum disulfide nanosheets

New multifunctional materials with both high structural and gas barrier performances are important for a range of applications. Herein we present a one‐step mechanochemical process to prepare molybdenum disulfide (MoS₂) nanosheets with hydroxy functional groups that can simultaneously improve mechanical strength, thermal conductivity, and gas permittivity of a polymer composite. By homogeneously incorporating these functionalized MoS₂ nanosheets at low loading of less than 1 vol %, a poly(vinyl alcohol) (PVA) polymer exhibits elongation at break of 154%, toughness of 82 MJ/m³, and in‐plane thermal conductivity of 2.31 W/m K. Furthermore, this composite exhibits significant gas barrier performance, reducing the permeability of helium by 95%. Under fire condition, the MoS₂ nanosheets form thermally stable char, thus enhancing the material's resistance to fire. Hydrogen bonding has been identified as the main interaction mechanism between the nanofillers and the polymer matrix. The present results suggest that the PVA composite reinforced with 2D layered nanomaterial offers great potentials in packaging and fire retardant applications. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 , 57, 406–414     

Monte Carlo simulation of electric conductivity for pure and doping fullerene (C60)

In this paper, we have used Monte Carlo (MC) method to simulate and study the temperature and doping effects on the electric conductivity of fullerene (C60). The results show that the band gap has reduced by the doping and the charge carrier transport is facilitated from valence band to conduction band by the temperature where is touched a 300 K. In this case, the conductivity reached a value of $4\times {10}^{-7}\text{S}{\text{cm}}^{-1}$. The electric conductivity of C60 can increase by the triphenylmethane dye crystal violet (CV) alkali metal to reach $4\times {10}^{-3}\text{S}{\text{cm}}^{-1}$ at 303 K. Our results of MC simulation have a good agreement with those extracted from literature [10], [33].     

HFIP-Functionalized Co3O4 Micro-Nano-Octahedra/rGO as a Double-Layer Sensing Material for Chemical Warfare Agents

Semiconductor metal oxides (SMO)-based gas-sensing materials suffer from insufficient detection of a specific target gas. Reliable selectivity, high sensitivity, and rapid response–recovery times under various working conditions are the main requirements for optimal gas sensors. Chemical warfare agents (CWA) such as sarin are fatal inhibitors of acetylcholinesterase in the nerve system. So, sensing materials with high sensitivity and selectivity toward CWA are urgently needed. Herein, micro-nano octahedral Co₃O₄ functionalized with hexafluoroisopropanol (HFIP) were deposited on a layer of reduced graphene oxide (rGO) as a double-layer sensing materials. The Co₃O₄ micro-nano octahedra were synthesized by direct growth from electrospun fiber templates calcined in ambient air. The double-layer rGO/Co₃O₄-HFIP sensing materials presented high selectivity toward DMMP (sarin agent simulant, dimethyl methyl phosphonate) versus rGO/Co₃O₄ and Co₃O₄ sensors after the exposure to various gases owing to hydrogen bonding between the DMMP molecules and Co₃O₄-HFIP. The rGO/Co₃O₄-HFIP sensors showed high stability with a response signal around 11.8 toward 0.5 ppm DMMP at 125 °C, and more than 75 % of the initial response was maintained under a saturated humid environment (85 % relative humidity). These results prove that these double-layer inorganic–organic composite sensing materials are excellent candidates to serve as optimal gas-sensing materials.     

Electronic transport on graphene armchair-edge nanoribbons with Fermi velocity and potential barriers

The transport properties of Dirac fermions through armchair-edge graphene nanoribbons (AGNRs) with a single and double rectangular Fermi velocity $v_F$ and electrostatic potential U barriers is investigated. We employ a transfer matrix method (TMM) to compute the transmission coefficient of the full set of propagating mode which is used to obtain the conductance and Fano factor spectra for both metallic and semiconducting nanoribbons. We show that a reduced Fermi velocity within the barrier region can partially suppress the backscattering resulting from the electrostatic potential. In a double barrier structure, the emergence of high-order transmitting modes is shown to substantially reduce the Fano factor in the spectral region around U. These results indicate that the simultaneous tuning of $v_F$ and U in barrier regions can be explored to control the electronic transport in graphene-based nanoelectronics structures.     

A general analytical method for evaluation of the thermodynamic properties of matters using virial coefficients with Morse potential at high temperature

In this paper, we established an analytical formula for the second virial coefficient (SVC) with Morse potential without using any numerical methods, and the obtained formula is applied to the calculation of the speed of sound of some matter at high temperature. This approach is based on the series expansion formula and special functions, which allows the exact evaluations of any thermodynamic properties of matter using the SVC. As an application, the obtained analytical formula is used for evaluation of the SVC with Morse potential for high‐temperature gas and the plasma region of the intermolecular interactions of neutral atom gases of B, Si, Zn, H₂, N₂, O₂, NO, CO, He, Ne, Ar, Kr , and Xe . Based on the obtained formula of SVC, the speed of sound for gases of N₂, Ar , and Zn are also determined analytically. A specific maximum temperature is chosen for every gas to ensure that there are still neutral atoms in the gas, and low temperatures are avoided due to quantum effects. The results are compared with numerical data and another analytical data from the literature. The new analytical solution is shown to be in good agreement with the compared data and is verified to supply proper thermodynamic data.     

Metal ion capacitor composed of the thin-walled surfaces enabling high-rate performance and long cycling stability

Electrochemical capacitors (referred to as supercapacitors) have high power density, long cycling stability, and are eco-friendly for use in electronic applications. The proper and stable utilization of supercapacitor systems can expand the practical scope of energy-powering applications in various device platforms. Nevertheless, the low energy density of conventional oxide and sulfide electrode materials still limits the practical realization of supercapacitor devices in real electronic applications. This limitation results from the poor surface stability, structural collapse, and low electrical conductivity of the oxide and sulfide materials. Single metal electrodes with multivalent metal ions exhibit promising energy-storing kinetics and may be viable alternatives to these oxide and sulfide electrode materials. Here, we report a metal zinc (Zn) electrode supercapacitor (ZIC) consisting of a thin-walled architecture as an electrode by means of a voltage-controlled electroplating method. The optimized ZIC exhibited excellent pseudo-capacitive performance, excellent high-rate performance, and an outstanding cycling stability.     

三能级钾原子气体三维傅里叶变换频谱的解析解

利用投影切片定理、傅里叶位移定理和误差函数给出三能级钾原子气体三维傅里叶变换频谱在T=0界面的解析解.固定均匀线宽,非均匀展宽和对角线相关系数可以定量地识别,通过在适当方向上拟合三维傅里叶变换频谱谱峰的切片来确定.结果表明,非均匀展宽增大,频谱图沿着对角线方向延伸,对角线相关系数增大,频谱图逐渐变圆,振幅也逐渐变小.     

稳定分层湍流中逆梯度输运的关联分析研究

本文采用关联分析方法研究了稳定温度分层湍流中的结构特性、输运特性，以及热量、动量逆梯度输运现象的尺度效应及其参数演化．首先采用大涡模拟方法对稳定分层湍流中的结构特性和输运特性进行了分析，将逆梯度输运发生的时间尺度作为已知条件，结合关联量分析方法在波数空间中的解析解，对逆梯度输运现象的尺度效应进行了分析研究．结果发现，稳定分层强度较大的流动中发生垂向热量及动量逆梯度输运现象，发生的结构尺度与关联分析所发现垂向热量、动量逆梯度输运的波数形成了呼应．随着分层强度增加，热量、动量的输运强度均受抑制，与逆梯度输运关联的流场结构尺度减小，同样的效应也发生在流场结构向下游演化的过程中．     

Comparative study on transport properties of N-, P-, and As-doped SiC nanowires: Calculated based on first principles

According to the one-dimensional quantum state distribution, carrier scattering, and fixed range hopping model, the structural stability and electron transport properties of N-, P-, and As-doped SiC nanowires(N-SiCNWs, P-SiCNWs, and As-SiCNWs) are simulated by using the first principles calculations. The results show that the lattice structure of NSiCNWs is the most stable in the lattice structures of the above three kinds of doped SiCNWs. At room temperature,for unpassivated SiCNWs, the doping effect of P and As are better than that of N. After passivation, the conductivities of all doped SiCNWs increase by approximately two orders of magnitude. The N-SiCNW has the lowest conductivity. In addition, the N-, P-, As-doped SiCNWs before and after passivation have the same conductivity–temperature characteristics,that is, above room temperature, the conductivity values of the doped SiCNWs all increase with temperature increasing.These results contribute to the electronic application of nanodevices.     

Phonon-mediated heat dissipation in a monatomic lattice: case study on Ni

The recently introduced analytical model for the heat current autocorrelation function of a crystal with a monatomic lattice [Evteev et al., Phil. Mag. 94 (2014) p. 731 and 94 (2014) p. 3992] is employed in conjunction with the Green–Kubo formalism to investigate in detail the results of an equilibrium molecular dynamics calculations of the temperature dependence of the lattice thermal conductivity and phonon dynamics in f.c.c. Ni. Only the contribution to the lattice thermal conductivity determined by the phonon–phonon scattering processes is considered, while the contribution due to phonon–electron scattering processes is intentionally ignored. Nonetheless, during comparison of our data with experiment an estimation of the second contribution is made. Furthermore, by comparing the results obtained for f.c.c. Ni model to those for other models of elemental crystals with the f.c.c. lattice, we give an estimation of the scaling relations of the lattice thermal conductivity with other lattice properties such as the coefficient of thermal expansion and the bulk modulus. Moreover, within the framework of linear response theory and the fluctuation-dissipation theorem, we extend our analysis in this paper into the frequency domain to predict the power spectra of equilibrium fluctuations associated with the phonon-mediated heat dissipation in a monatomic lattice. The practical importance of the analytical treatment lies in the fact that it has the potential to be used in the future to efficiently decode the generic information on the lattice thermal conductivity and phonon dynamics from a power spectrum of the acoustic excitations in a monatomic crystal measured by a spectroscopic technique in the frequency range of about 1–20 THz.