Metal-Polymer Nanocomposites Based on Pyrolyzed Polyacrylonitrile with Fe–Ni–Co Inclusions

Russian Physics Journal - The paper presents the results of the computational modeling and quantum-chemical investigations of metal-polymer composites based on pyrolyzed polyacrylonitrile (PAN)...     

A study of gas-sensitive properties of cobalt-modified polyacrylonitrile films by the methods of molecular modeling and quantum chemistry

The results of a theoretical study of the gas-sensitive properties of polyacrylonitrile (PAN) modified with cobalt compounds by using the methods of molecular modeling and quantum chemistry are presented. A surface cluster of cobalt-containing PAN formed by infrared heat treatment is simulated. The most stable configuration of the cluster has been determined, in which molecules of cobalt oxide and cobalt metahydroxide are located between two layers of PAN macromolecules without interacting with each other and with PAN molecules. This explains a composite structure of cobalt-containing PAN films. Molecular modeling demonstrated that the cobalt-modified PAN cluster is selectively sensitive to the molecules of chlorine, nitrogen dioxide, and carbon monoxide.     

Sulfur composite cathode materials: comparative characterization of polyacrylonitrile precursor

The electrochemical behavior of the sulfur composite cathode material for rechargeable lithium batteries and the characteristic of the polyacrylonitrile precursor were investigated. The samples of different polyacrylonitrile precursors were characterized by thermogravimetric analysis, nuclear magnetic response, Fourier transform infrared spectrometer, and differential scanning calorimetry. The electrochemical performance of the sulfur composite cathode material made from the polyacrylonitrile precursor was also tested. The analysis showed that the molecular weight distribution and the impurity of the polyacrylonitrile precursor affected the electrochemical performance of the sulfur composite cathode material made from the precursor. The polyacrylonitrile precursor with the narrower distribution of the molecular weight and the higher structural purity of the polyacrylonitrile precursor led the better electrochemical performance of the sulfur composite cathode material made from the precursor.     

Structure and optical properties of the silver/polyacrylonitrile nanocomposites

Small-angle X-ray scattering is used to prove the formation of silver nanoparticles with sizes of 5–11 nm in siver/polyacrylonitrile nanocomposites synthesized via photopolymerization of a mixture containing silver, acrylonitrile, and photoinitiator. Optical spectra of nanocomposites obtained under different conditions are studied. The absorption spectra exhibit maxima at wavelengths of 420–450 nm related to the surface plasmon resonance of silver nanoparticles. IR spectra of the nanocomposites prove the formation of polyacrylonitrile in the course of the photopolymerization of monomer. The formation of metal nanoimpurities in polymer matrix leads to an increase in the intensity of photoluminescence and Raman scattering of polyacrylonitrile.     

Improving the Sound Absorption Properties of Flexible Polyurethane (PU) Foam using Nanofibers and Nanoparticles

Polyurethane foam as the most well-known absorbent materials has a suitable absorption coefficient only within a limited frequency range. The aim of this study was to improve the sound absorption coefficient of flexible polyurethane (PU) foam within the range of various frequencies using clay nanoparticles, polyacrylonitrile nanofibers, and polyvinylidene fluoride nanofibers. The response surface method was used to determine the effect of addition of nanofi- bers of PAN and PVDF, addition of clay nanoparticles, absorbent thickness, and air gap on the sound absorption coefficient of flexible polyurethane foam (PU) across different frequency ranges. The absorption coefficient of the samples was measured using Impedance Tubes device. Nano clay at low thicknesses as well as polyacrylonitrile nanofibers and polyvinyl fluoride nanofibers at higher thicknesses had a greater positive effect on absorption coefficient. The mean sound absorption coefficient in the composite with the highest absorption coeffi- cient at middle and high frequencies was 0.798 and 0.75, respectively. In comparison with pure polyurethane foam with the same thickness and air gap, these values were 2.22 times at the middle frequencies and 1.47 times at high frequencies, respectively. Surface porosity rose with increasing nano clay, but decreased with increasing polyacrylonitrile nanofibers and polyvinyl fluoride nanofibers. The results indicated that the absorption coefficient was elevated with increasing the thickness and air gap. This study suggests that the use of a combination of nanoparticles and nanofibers can enhance the acoustic properties of flexible polyurethane foam.     

Modeling of methane steam reforming in a microchannel with a heat flow distributed in length

Numerical modeling of a flow of a high-temperature mixture of methane with water vapors in a two-dimensional plane microchannel with activation of chemical conversions on the channel wall has been performed. The modeling was performed within the framework of Navier-Stokes equations for a laminar flow of a multicomponent compressible gas. The influence of the external heat flux supplied to the gas mixture and its distribution along the channel length on the properties of the methane steam reforming have been investigated. It has been shown that not only the amount of heat supplied to the reaction zone but also the method of heat supply along the channel length are important. All the reactions with the residence time of the mixture on the order of tens of milliseconds terminate several centimeters downstream from the channel inlet, which makes it possible to optimize a compact reactor for obtaining a synthesis gas.     

Synthesis and properties of thermally reduced graphene oxide/polyacrylonitrile composites

Graphene oxide (GO) was prepared from graphite using a modified Hummers method. The GO dispersed in dimethyl sulfoxide (DMSO) was incorporated into polyacrylonitrile (PAN) dissolved in DMSO to prepare composite films using a conventional solution-casting method. DSC results showed a significant decrease in the cyclization temperature of polyacrylonitrile (PAN) in the presence of GO because the functional groups of GO initiated cyclization at lower temperature by an ionic mechanism. Heat treatment in air at 250 °C for 3 h led to stabilization of PAN and a simultaneous partial reduction of GO. A significant decrease in the electrical resistivity of the GO/PAN composite films was observed because the partially reduced GO acted as a conducting filler.     

Stochastic modeling of evaporating sprays within a consistent hybrid joint PDF framework

In the present study, a framework for modeling two-phase evaporating flow is presented, which employs an Eulerian–Lagrangian–Lagrangian approach. For the continuous phase, a joint velocity-composition probability density function (PDF) method is used. Opposed to other approaches, such PDF methods require no modeling for turbulent convection and chemical source terms. For the dispersed phase, the PDF of velocity, diameter, temperature, seen gas velocity and seen gas composition is calculated. This provides a unified formulation, which allows to consistently address the different modeling issues associated with such a system. Because of the high dimensionality, particle methods are employed to solve the PDF transport equations. To further enhance computational efficiency, a local particle time-stepping algorithm is implemented and a particle time-averaging technique is employed to reduce statistical and bias errors. In comparison to previous studies, a significantly smaller number of droplet particles per grid cell can be employed for the computations, which rely on two-way coupling between the droplet and gas phases. The framework was validated using established experimental data and a good overall agreement can be observed.     

反向载气注入下等离子体反应器二维数值模拟

本文对有反向载气注入条件下等离子体反应器内的传热与流动特性进行了二维数值模拟.数值计算结果表明,由于反向载气的注入,在等离子体发生器喷嘴出口与载气喷口之间的空间区域会形成一个滞止层,而且该滞止层的位置随着反向注入的载气速度(流量)的增加向等离子体发生器出口移动,数值模拟结果与实验观察结果定性一致.     

燃气轮机机理建模与性能监测

燃气轮机电厂是电网调峰和分布式能源系统中的重要组成部分,其安全稳定运行和快速响应对燃气轮机性能要求较高,因此对燃气轮机进行性能监测有着重要意义。本文采用了模块化机理建模的方法,基于MATLAB平台,建立了简单循环单轴燃气轮机数学模型,并以某典型9E燃气轮机的实际运行数据进行了模型验证,结果表明本文所建模型可以较准确地反映燃气轮机性能。此外,本文所建数学模型具有一定的普适性,通过输入不同的设计参数,可以用于不同等级、不同型号燃气轮机的性能研究。     

Permeability,Solubility, and Diffusivity of Methane and Butane in Diphenylsiloxane-Dimethylsiloxane Copolymer Membranes

Permeation and sorption of methane and n-butane gases in polydimethylsiloxane (PDMS) and diphenylsiloxane-dimethylsiloxane (DPh-DM) block copolymer membranes were studied at room temperature and different upstream pressures. The membranes were prepared via room temperature vulcanization of vinyl terminated siloxanes through platinum catalyzed hydrosilylation reactions by mixing stoichiometric amounts of polymer, crosslinker, and catalyst, and casting of the mixture solutions with hexane. Composite membranes of polysiloxanes on a polyacrylonitrile microporous support were synthesized for permeation experiments and single layer dense films were used in sorption experiments. The effect of upstream pressure on permeability, solubility, and diffusivity of these membranes was evaluated. It was found that selectivity of the DPh-DM copolymer membrane for n-C₄H₁₀ relative to CH₄ was up to 19% higher than that in PDMS membrane. Both solubility and diffusivity selectivities had positive contributions in permselectivity improvement. The improvement in selectivity was attained with less than a 6% decrease in permeability of n-C₄H_10. Up to 11% improvement in selectivity was also obtained in mixed gas experiment.     

Phase transformations in the material of a polyacrylonitrile filament during thermomechanical treatment

The changes in the phase composition, the average coherent-scattering domain (CSD) sizes, and the texture of a polyacrylonitrile (PAN) filament during thermomechanical treatment are studied by X-ray diffraction. At the initial stage of treatment, the CSD sizes and the filament material texture increase. An increase in the tensile load improves the texture. The phase transformation of the structure of a PAN filament into the structure of a thermostabilized fiber proceeds via the formation of a new fine ∼1-nm phase in local microvolumes. An increase in the number of such local microvolumes is accompanied by gradual fragmentation of CSDs and a break in the texture of noninteracting polyacrylonitrile.     

Gas dynamic model of the expansion of a supercritical carbon dioxide pulse jet: A self-similar solution

The unsteady-state isentropic expansion of an initially homogeneous spherical cloud of a van der Waals gas into a vacuum is considered as a dynamic part of the problem of modeling a real gas pulse jet. A self-similar solution of the gas dynamic equations is obtained. The parameters of the pulse jet (density and temperature) that simulate the conditions of a real experiment are calculated.     

聚丙烯腈PAN分子链的第一性原理研究

利用RHF方法,选择基组STO3G,对聚丙烯腈PAN分子链CH3(CHCNCH2)9CH2CN的10个单体进行理论研究.在结构优化方面,PAN分子链稳定结构为反式构象.主链C-C平均键长155.6pm,支链C-C平均键长149.7pm,C-N平均键长115.5pm.在电荷分布方面,主链C原子电荷分布呈现出一定的周期性,与C-N键相连的主链C原子电荷量小于相邻的主链C原子的电荷量,两者的电负性有一定的差异.存在这种差异的原因在于支链N原子的存在,支链N原子具有更强的电负性.最后对PAN结构链的振动模式进行分析得出,在对PAN进行预氧化及碳化处理时,先发生的是脱氢反应,随着温度的升高,产生环化,从而使环化与脱氢同时存在.     

Determination of temperature and concentration of a vapor–gas mixture in a wake of water droplets moving through combustion products

Characteristic temperatures and concentrations of a vapor–gas mixture in a wake of water droplets moving through combustion products (initial temperature 1170 K) were determined using the Ansys Fluent mathematical modeling package. We investigated two variants of motion: motion of two droplets (with sizes from 1 mm to 3 mm), consecutive and parallel, and motion of five staggered droplets. The influence of the relative position of droplets and also of distances between them (varied from 0.01 mm to 5 mm) on temperatures and concentrations of water vapor was established. The distances determine the relation between the evaporation areas and the total volume occupied by a droplet aggregate in the gas medium. The results of modeling for conditions that take into account vaporization on the droplet surface at average constant values of evaporation rate and also with consideration of the change in the latter, depending on the droplet temperature field, are compared. We determined conditions under which the modeling results are comparable for the assumption of a constant vaporization rate and with regard to the dependence of the latter on temperature. The earlier hypothesis on formation of a buffer vapor layer (“thermal protection”) around a droplet, which decreases the thermal flow from the external gas medium, was validated.     

Focusing of explosion waves: Three-dimensional mathematical modeling

The propagation and focusing explosionlike waves in a cubic volume filled with a gas was considered. The wave is generated by the expansion of a small volume of a gas with enhanced parameters located at different points inside the cube. This formulation of the problem simulates the process initiated by an explosion in a volume filled with a gas and the character of loading on the walls of the volume. 3D calculations of the propagation and cumulation of explosion waves with a short positive phase were performed for the first time. The results can be used in analyzing experiments aimed at modeling the initiation of combustion by the waves generated by a primary source in closed volumes with complex geometry.     

Formation of a Corrugated Surface on a Carbon Fiber under High-Fluence Irradiation with Nitrogen Ions

Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques - The behavior of the surface of carbon fibers based on polyacrylonitrile, which reinforce the KUP-VM composite, upon...     

The effect of high temperature induced variation of specific heat on the hypersonic turbulent boundary layer and its computation

For hypersonic vehicles,as the temperature in its boundary layer usually exceeds 600 K,for which the molecular vibrational degree of freedom is excited,the perfect gas model is no longer valid.In this paper,the effect of high temperature induced variation of specific heat on the hypersonic turbulent boundary layer of flat plates is investigated by direct numerical simulations with the perfect gas model,i.e.with constant specific heat,as well as with a variable specific heat gas model.The comparison of the results from the two gas models has found that the effect of the variation of specific heat on the velocity of the turbulent boundary layers is relatively small,while its effect on temperature,such as the mean temperature,the temperature fluctuations,is appreciable.It is also found that the mean specific heat is quite close to the specific heat calculated by using the mean temperature,indicating that it is possible to do turbulence modeling.The modeling is done under the variable specific heat gas model with the mean temperature as the variable.The feasibility of such consideration is verified by applying the SST model for variable specific heat turbulence computation.     

川西致密气藏二维核磁共振测井优化设计与应用

二维核磁共振（NMR）测井在储层参数计算与流体性质判别应用中的作用逐渐受到重视.然而在川西致密气藏开展二维NMR测井应用之初,遇到了现有观测模式下资料采集效率较低、测井结果与地质条件不匹配等难题.通过对比两种常用的二维NMR测井方法,开展致密气藏二维NMR测井观测模式设计方法研究,结合致密气藏实际应用效果分析,明确了横向弛豫时间-纵向弛豫时间（T₂-T₁）方法比横向弛豫时间-自扩散系数（T₂-D）方法更适用于致密气藏,总结了一套致密气藏二维NMR测井观测模式设计流程与参数取值方法,设计出了适用于致密气藏的观测模式TGR01（tight gas reservoir 01）.新设计的观测模式在致密气藏的应用效果优于现有的二维NMR测井观测模式,结合T₂-T₁方法可以有效识别储层中的流体信号,解决致密气藏综合评价难题.