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Three-layer artificial neural network with BP algorithm and bond parameters as inputs has been used to investigate the regularities of ternary phase diagrams of molten salt system .The results indicate that not only the formability and properties of intermedicate compounds,but also the type of phase diagramsand and the temperatures of eutectic points can be estimated by the trained ANN. 相似文献
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金属卤化物熔盐系相图的规律及计算机预报 总被引:1,自引:0,他引:1
Rules of molten salt phase diagrams of binary system MeX-Me’X4 (Me is monovalent metal, Me’ quadrivalent metal, X halides) were investigated using chemical bond parameter and pattern recognition-artificial neural networks method. Formability of intermediate compounds, chemical stiochiometry, melting type (congruent or incongruent) of intermediate compounds Me2Me’X6 and MeMe’X5 were summarized and predicted, the results were of good reliability. 相似文献
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根据已取得的实验数据和间接论据,通过熔度对比、相关系分析和KAlF4熔态电化学分析结果,对KAlF4的熔态结构特征进行了探讨。结果表明,KAlF4在液相和气相中均比较稳定,整个熔融体的结构重要表现为分子态的KAlF4和分子基因。 相似文献
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柱后缓冲电导法采用柱后调节pH值,电导检测器检测的方法检测有机酸,它避免了经常使用的紫外法选择性差,直接电导法灵敏度低的缺点,是可以实现有机酸准确定量的一种新型分析方法.本文比较了这三种方法的分析结果. 相似文献
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近年来,若干作者根据几种粒子间函数,对ZnCl2熔盐结构做过分子动力学模拟[1-3]其出的Zn-Cl和Cl-Cl离子间的偏径向分布函数与中子衍射实测值符合较好,但Zn-Zn离子间距以及Zn-Zn间配位数计算值多偏高.鉴于Busing势函数在多价卤化物馆盐的分子动力学计算中应用效果较好[4],我们试用Busing势函数为基础对ZnCl2熔盐结构和能量做分子动力学计算.1研究方法计算所用粒子势为Busing势函数此处,Zi为离子的电行数(ZZn。+=2,Zcl-=1),几;是离子有效半径,人为*离子的“硬度”参数·据文献问,f二0.005071,尸zn。十二0.… 相似文献
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用Busing离子间势对YCl3熔盐作分子动力学计算机模拟,得到的偏径向分布函数与中子衍射实验测量结果大致符合。Cl-Y-Cl的角度分布表明熔体中存在YCl^3+5类似正八面体结构或其“碎片”。 相似文献
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研究发现, 通过熔盐中熟化处理可以显著地提高BiFeO3的可见光催化活性. 相似文献
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模式识别—人工神经网络在化学中的若干新应用 总被引:2,自引:0,他引:2
本文通过我们应用模式识别-人工神经网络方法预报新化合物、熔盐相图以及复杂化学反应体系的研究,展示应用模式识别-人工神经网络方法与物理化学理论相结合,研究化学现象的可能性和应用价值。 相似文献
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The phase diagrams of NaF-BeF2, NaF-ThF4and NaF-UF4systems were assessed based on thermodynamic principles, and diverse thermodynamic models were adapted to different systems. Associate solution model (ASM) was used to describe the Gibbs energies of liquid phase of the NaF-BeF2system, whereas other systems(NaF-ThF4and NaF-UF4) were treated with the substitutional solution model(SSM) and intermediate compounds were described as stoichiometric compounds according to the Neumann-Kopp rule. All the thermodynamic model parameters were optimized by the least squares procedure until good coincidence was achieved between the calculated results and the experimental data. The derived thermodynamic parameters will be merged into the NaF-BeF2-ThF4-UF4 database to develop the thorium molten salt reactor(TMSR) project.< 相似文献
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研究了773 K时GdCl3在LiCl-KCl熔盐体系中在Mo和Al 电极上的电化学行为和热力学特性. 利用开路计时电位曲线得到了Gd(III)/Gd(0)体系在723-873 K温度范围的平衡电极电位和表观电极电位. 结果表明: 平衡电极电位和表观电极电位随着温度的升高而变正. 通过吉布斯自由能变进一步计算得到了GdCl3在LiCl-KCl熔盐体系中不同温度下的活度系数. 结合稳态极化曲线, 求得去极化值, 并通过热力学计算, 求得773 K时Gd的理论提取效率. 在773 K时, 在LiCl-KCl-GdCl3体系中, 以Al 为工作电极在-1.5 V左右通过恒电位电解提取Gd, 电解20 h后实际电解提取效率为94.22%. 对电解沉积物进行X射线衍射(XRD)分析, 检测到了Al3Gd合金相. 相似文献
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二氧化碳浓度持续升高导致的温室效应已在全球范围内引发极端天气、冰川融化等一系列生态环境问题。为降低二氧化碳含量,改善气候变暖带来的恶劣影响,研发高效、绿色、安全的二氧化碳处理技术,促进碳资源循环可持续发展刻不容缓。熔盐离子液体作为一种良好的电化学转化介质,为二氧化碳还原提供了一条极具应用前景的技术路线。综述了国内外近几年高温熔盐中二氧化碳的捕获与电化学还原的研究,简述了熔盐电沉积碳的电化学机理和热力学机制,对不同形貌高附加值碳材料:无定形碳、碳球和碳纳米管的制备进行了总结,最后对未来发展方向做出展望。 相似文献
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LIU Ming HU Lei XU Pengfei ZHAO Kun ZONG Lingbo YU Ranbo CHEN Jun XING Xianran 《高等学校化学研究》2015,31(3):342-346
A molten salt method was developed for the synthesis of ACeO3(A=Sr, Ba) with perovskite structure at 750 ℃(SrCeO3) and 850 ℃(BaCeO3) in the eutectic NaCl-KCl. The synthetic temperature was much lower than that of the conventional method(generally>1000 ℃). The structure and morphology of the product were characterized by means of X-ray diffraction(XRD), field emission scanning electron microscopy(FESEM) and transmission electron microscopy(TEM). The results show that the synthesized octahedral SrCeO3 crystallizes in the orthorhombic system with the unit cell parameters of a=0.85855 nm, b=0.61523 nm, c=0.60059 nm, and the synthesized cuboid BaCeO3 crystallizes in the cubic system with the unit cell parameter of a=0.43962 nm. The result of X-ray photoelectron spectroscopy(XPS) analysis indicates that both Ce4+ and Ce3+ exist in the two structures, and the Ce4+/Ce3+ peak area ratios for SrCeO3 and BaCeO3 are 1.93 and 2.12, respectively. Meanwhile, the adsorbed/lattice oxygen ratios(1.87 for SrCeO3 and 3.04 for BaCeO3) indicate the existence of a lot of oxygen vacancies in the structures of SrCeO3 and BaCeO3, which indicates a far-reaching significance to study the corresponding physicochemistry performance. 相似文献