垃圾衍生燃料流化床燃烧过程中HCl和NOx的排放研究

在床总高为4040mm的变截面流化床中试规模装置内，研究垃圾衍生燃料(RDF)在气化和燃烧不同阶段中NOx和HCl的生成特性。含NaCl的垃圾衍生燃料在流化床内燃烧，燃烧低于640℃时，Ca(OH)2的脱氯效果比较好;但随着温度升高，烟气中HCl的体积分数迅速增长，但脱氯效果明显受到CaCl2化学反应平衡的限制。燃烧状况特别是氧的体积分数对NOx的生成影响比较大。含氮量高的RDF燃烧产生NOx的体积分数明显高于低含氮燃料所产生的。     

南桐煤镜质组非晶结构的X射线衍射研究

本文对经典煤核结构模型评述后，提出了多元非晶煤结构概念。用Ｘ射线衍射方法研究了南桐煤镜质组的原子径各分布，论证了煤大分子中同时存在芳香结构单元和脂环结构单元，它们对Ｘ射线射射强度均有贡献，非晶煤结构的有序性不在于１ｎｍ。     

Structure of MgSO_4 in Concentrated Aqueous Solutions by X-Ray Diffraction

Detailed time-and-space-averaged structure of MgSO4 in the concentrated aqueous solutions was investigated via X-ray diffraction with an X’pert Pro θ-θ diffractometer at 298 K, yielding structural function and radial distribution function(RDF). The developed KURVLR program was employed for the theoretical investigation in consideration of the ionic hydration and ion association. Multi-peaks Gaussian fitting method was applied to deconvolving the overlapping bands of Differential radial distribution function...     

An accurate theory for the square-well potential: from long to short well width

Density function theory (DFT) is combined with the first-order mean spherical approximation (FMSA) to study the radial distribution function (RDF) of the square-well (SW) potential. The combination (DFT + FMSA) is based on the direct correlation function (DCF) of the FMSA. Upon comparison with computer simulation data, DFT + FMSA is shown to give better performance than FMSA for mid- and long-range attractions. For short-range and very short-range attractions, the theory successfully corrects the deficiencies of the original FMSA. Comparisons include the evaluation of contact values, gap height at a discontinuity and profiles of the RDF. This work provides an accurate and consistent way to handle the SW potential.     

Radial distribution function of a hard-sphere fluid for the nearest neighbor surroundings

An expression for RDF as a function of two variables, the distance r and the packing factor η, was obtained by approximating the results of Monte Carlo simulation of a hard-sphere fluid. The mean square accuracy of the expressions presented is about ±0.0002 (1 ≤ r ≤ 1.5, 0 ≤ η ≤ 0.5). A continuous extension of RDF to the region of r < 1 is proposed, which provides the continuity of the first and second derivatives of RDF at the point r = 1. Analysis of the problem of determining the hard sphere diameter in WCA theory of simple liquids shows that the proposed expression makes it possible to directly calculate the hard sphere diameter without any simplifying approximations.     

A molecular dynamics study of the effect of Coulomb Buckingham Potential on equilibrium structural properties of calcium titanate perovskite

The demand on new and highly efficient energy conversion systems and many other advanced applications have suggested perovskites to be important future candidate materials. Though a lot of work has been done to understand and model their structure and properties, further investigation is still needed. Consequently, the development and enhancement of computational methods including molecular dynamics and quantum chemical calculations is one of the main issues regarding the understanding and optimization of perovskites. In this work, Coulomb Buckingham interatomic potential function is investigated to analyze the structure of Calcium Titanate CaTiO₃ through the application of Molecular Dynamics via LAMMPS open source code. The results are compared with the results of other potential functions representations, namely Vashishta-Rahman (VR) and Lennard-Jones (LJ) potentials. The understanding of the effect of potential representation on structural properties would lead to deduction of mechanical and thermal properties and to building a platform for adapting the different types of oxide perovskites, or even nonorganic halide perovskites, to enhance their technological aspects. The VR interaction potential was previously proven to be the most effective for describing the phase changes of perovskites and to match the experimental observations. It was also proven in previous studies that the radial distribution function (RDF) undergoes essential changes when replacing LJ with VR. According to the findings of this study, Buckingham potential is shown to produce much closer results to VR than LJ of the radial distribution function.     

酸洗对RDF热解动力学影响及半焦表面结构变化

以5W／％稀HCl溶液对各类城市生活垃圾衍生燃料（RDF）及其组分进行处理,考察在不同温度下快速热解生成半焦的动力学参数变化,并对半焦的比表面积和孔体积的变化和分形维数进行分析研究,试验结果发现酸洗后RDF热解速率提高,活化能降低,酸洗后半焦的比表面积和孔体积均有所减少,并随热解温度先升高而后下降,在450度附近出现极大值,对半焦的分形维数分析表明,酸洗后表面变得光滑,形成欧氏平面。     

非晶态物质径向分布函数的微机程序X－RDF（Ⅲ）

报导了一个通用性好,可信度高的径向分布函数程序,它可以根据X射线衍射数据计算实验径向分布函数,也可根据模型结构计算理论径向分布函数,还可给出结构参数。