Hydrogeochemical Processes and Inverse Modeling for a Multilayer Aquifer System in the Yuaner Coal Mine,Huaibei Coalfield,China

Coal mining can dramatically change hydrogeological conditions and induce serious environmental problems. Fifty groundwater samples were collected from the main aquifers in the Yuaner coal mine (Anhui Province, China). The results show that the main hydrogeochemical processes in the mine include dissolution, precipitation, pyrite oxidation, desulfurization, and cation exchange. The Neogene porous aquifer is affected by groundwater flow conditions; its main hydrogeochemical processes are dissolution of carbonate minerals and gypsum, and cation exchange. The Permian coal measure’s fractured sandstone aquifer was confirmed to be controlled by the region’s geological structure; its main hydrogeochemical processes are desulfurization and cation exchange. The Carboniferous Taiyuan limestone aquifer was determined by both groundwater flow conditions and regional geological structure; its main hydrogeochemical processes are dissolution of carbonate minerals and gypsum, pyrite oxidation, and cation exchange. Additionally, hydrogeochemical inverse modeling of the groundwater flow path confirm the hydrochemistry results and principal component analysis.

     

中药桂枝总黄酮的提取工艺研究

优化桂枝总黄酮的提取工艺，建立桂枝的提取和含量测定方法。通过单因素试验，考察提取方法、提取溶剂浓度、提取体积、提取时间对药材总黄酮含量的影响，采用正交试验，优化提取工艺条件，筛选出桂枝总黄酮的最佳提取工艺。总黄酮最佳提取工艺为75%乙醇、料液比1:40、回流提取时间60 min。该方法能有效测定桂枝药材总黄酮的含量，为该药材的质量标准研究提供一定的科学依据。本方法重复性较好、方法稳定、可行。     

Theoretical study on a kind of cyclization mechanism of boron trichloride and hexamethyldisilazane to form the borazine ring for SiBCN ceramics precursor

Borazine rings act as a pivotal part in siliconboroncarbonitride ceramics (SiBCN) for high-temperature stability and great resistance to crystallization. A detailed investigation of the ring formation mechanism will guide the design and synthesis of SiBCN to meet application requirements under extreme conditions. Boron trichloride (BCl₃) and hexamethyldisilazane (HN(SiMe₃)₂) are common raw materials for the synthesis of precursors for SiBCN. In this paper, quantum chemical calculation was used to study the cyclization reaction mechanism between BCl₃ and HN(SiMe₃)₂ to form trichloroborazine (TCBZ) at the MP2/6-31G (d,p) level of theory. We discussed the structure properties, reaction pathways, energy barriers, reaction rates, and other aspects in detail. The results show that BCl₃ and HN(SiMe₃)₂ alternately participate in the reaction process, accompanied by the release of trimethylchlorosilane (TMCS), and that the entire reaction shows an absolute advantage in terms of energy. In the Step by step reaction, lower reaction barriers are formed due to the introduction of BCl₃ with more heat released compared to that for the introduction of HN(SiMe₃)₂. The final single-molecule cyclization and TMCS elimination steps are found to be faster compared to all previous bimolecular reactions.     

一株产羧酸酯酶菌的鉴定及酯酶特征的研究

目的:鉴定中国白酒发酵过程中的微生物种类，研究关键酶的特征与作用机制有利于提高白酒的优质品率。方法:本研究用形态学和生理学、16S rRNA、gyr B基因和antiSMASH分析的方法对酒曲中的一株微生物进行了验证；对该菌株的特性进行了研究，采用分子建模的方法获得了羧酸酯酶的3D模型，用分子对接的方法探讨了该菌株的羧酸酯酶的机理。结果:该菌株为产羧酸酯酶的革兰氏阴性菌Pb1（MW580690）；该菌株呈现典型的S型生长曲线，产物曲线为S型，羧酸酯酶活化最优pH范围为5.0~9.0。分子对接结果显示Phe21A为该酶具有催化活性的主要氨基酸，水解三丁酸甘油酯为丁酸和甘油。分子对接结果显示三丁酸甘油酯经过构象变化被转移到催化中心后，进一步被加工；酶的亲水性和疏水性的相互作用表面有利于配体向下转移，进而从疏水性通道释放产物到的酶表面。结论:产羧酸酯酶的菌株为贝莱斯芽胞杆菌，并为羧酸酯酶水解三丁酸甘油酯类物质的底物识别、转移和催化机理提供了新的见解。     

Maximum likelihood-based adaptive differential evolution identification algorithm for multivariable systems in the state-space form

Parameter estimation plays an important role in the field of system control. This article is concerned with the parameter estimation methods for multivariable systems in the state-space form. For the sake of solving the identification complexity caused by a large number of parameters in multivariable systems, we decompose the original multivariable system into some subsystems containing fewer parameters and study identification algorithms to estimate the parameters of each subsystem. By taking the maximum likelihood criterion function as the fitness function of the differential evolution algorithm, we present a maximum likelihood-based differential evolution (ML-DE) algorithm for parameter estimation. To improve the parameter estimation accuracy, we introduce the adaptive mutation factor and the adaptive crossover factor into the ML-DE algorithm and propose a maximum likelihood-based adaptive differential evolution algorithm. The simulation study indicates the efficiency of the proposed algorithms.     

Synthesis of Ionic Ultramicroporous Polymers for Selective Separation of Acetylene from Ethylene

The design of highly stable and efficient porous materials is essential for developing breakthrough hydrocarbon separation methods based on physisorption to replace currently used energy-intensive distillation/absorption technologies. Efforts to develop advanced porous materials such as zeolites, coordination frameworks, and organic polymers have met with limited success. Here, a new class of ionic ultramicroporous polymers (IUPs) with high-density inorganic anions and narrowly distributed ultramicroporosity is reported, which are synthesized by a facile free-radical polymerization using branched and amphiphilic ionic compounds as reactive monomers. A covalent and ionic dual-crosslinking strategy is proposed to manipulate the pore structure of amorphous polymers at the ultramicroporous scale. The IUPs exhibit exceptional selectivity (286.1–474.4) for separating acetylene from ethylene along with high thermal and water stability, collaboratively demonstrated by gas adsorption isotherms and experimental breakthrough curves. Modeling studies unveil the specific binding sites for acetylene capture as well as the interconnected ultramicroporosity for size sieving. The porosity-engineering protocol used in this work can also be extended to the design of other ultramicroporous materials for the challenging separation of other key gas constituents.     

寒冷地区某既有办公建筑围护结构优化改造研究

既有公共建筑能耗中,围护结构节能潜力巨大。以兰州某既有办公建筑为例,采用DeST-C软件模拟围护结构不同材料厚度、窗型,得出系列负荷,通过对数据分析、比较,得出如下结论:外墙外保温适宜材料为50mm的挤塑板,最大热负荷节能率为45.66%;屋面适宜保温材料为65mm的挤塑板,最大热负荷节能率为4.25%;外窗各个朝向全部更换玻璃,推荐选用内张膜中空玻璃(双膜),最大热负荷节能率为7.36%;单独更换南向外窗材料,推荐选用真空镀膜复合中空玻璃,最大热负荷节能率为1.78%。     

亲子乐园空调送风方式的数值模拟研究

大型综合室内亲子乐园属于高大空间,设有游乐设施和游戏的特殊性使得对空间的舒适性要求一致,但是送风气流遇阻严重,室内存在较多气流死角,影响室内空气质量和儿童健康。因此其空调设计不仅需要考虑温度、风速的空间均匀度,还要考虑各点的空气龄和PMV-PPD指标。以天津某亲子乐园为研究对象,利用scSTREAM软件对适用于该房间的辐射供冷加新风、置换通风、混合通风三种空调方式的送风效果进行数值模拟分析,从流场的均匀性、人员的热舒适性等方面对模拟结果进行探讨,研究结果表明辐射供冷加新风方式的空间均匀性和PMV指标最佳,混合通风方式的空气龄最小。     

陕南山地烟田不同植烟年限土壤养分的变化

为给陕南山地烟草生产布局及有针对性的施肥措施提供依据,分析了陕南山地烟田不同植烟年限(0~15年)与土壤养分含量的关系。结果表明:随着植烟年限延长,有机质线性下降,全氮和速效钾显著上升,有效磷先上升后下降;氯、有效铁、有效锰、有效硼和有效铜无显著变化或变化很小,有效锌则在第1年急剧下降,之后保持稳定,10年后再次显著下降。认为陕南山地烟区烟叶生产中应适当增加有机肥的施用而合理控制氮肥、磷肥和钾肥的施用,并要注意锌肥的补充。