基于适宜性的西安市水源热泵开发潜力评估

依据适宜性评价,综合考虑水质、回灌率、已运行情况以及环境条件对水源热泵开发的影响,对西安市水源热泵开发利用潜力进行评估。结果表明:西安市适宜性面积占研究区总面积31.52%;将西安市水源热泵开发潜力划分为5类潜力类型区:Ⅰ、Ⅱ类潜力区主要分布于西安市北部,以平原为主,为开发潜力优、良区;Ⅲ类潜力区主要分布于临潼中部、阎良东部、长安南部、户县和周至南部等地,为适度开发潜力区;Ⅳ类潜力区主要分布于蓝田西南、临潼南部以及长安丘陵区,为不宜开发潜力区;Ⅴ类地区为秦岭山地和禁采区,应限制水源热泵的开发利用。研究可确定西安市不同地域的水源热泵开发利用潜力,研究结果可为编制西安市水源热泵开发规划提供参考。     

地下水化学成分的时空变化规律分析

分析了地下水化学成分的时空变化规律,指出气候、地貌和岩性等因素对地下水化学成分分带性有影响,说明了地下水化学成分分带异常的原因;同时也阐明了影响地下水化学的因素在一定的时期内不会有显著改变,地下水化学的演化具有趋势性,否则,地下水演化方向就会变化。     

1,4-二硝基咪唑的合成及其热分解

用二步反应合成1,4-二硝基咪唑(1,4-DN I),即先用乙酸酐对4-硝基咪唑3位上的N进行N-酰化,再通过硫酸-乙酸酐-硝酸钠混合液对酰化产物进行硝化合成1,4-二硝基咪唑,通过正交实验对合成工艺进行了优化,得到了较优的工艺条件:4-硝基咪唑、浓硫酸、硝酸钠、乙酸酐的摩尔比为2∶3∶8∶15,反应温度30~40℃,反应时间3 h。用DSC研究了1,4-DN I的热分解。     

Design of new catalysts for ecological high-quality transportation fuels by combinatorial computational chemistry and tight-binding quantum chemical molecular dynamics approaches

Recently, we introduced a concept of combinatorial chemistry to computational chemistry and proposed a new method called “combinatorial computational chemistry”, which enables us to perform a theoretical high-throughput screening of catalysts. In the present paper, we reviewed our recent application of our combinatorial computational chemistry approach to the design of new catalysts for high-quality transportation fuels. By using our combinatorial computational chemistry techniques, we succeeded to predict new catalysts for methanol synthesis and Fischer–Tropsch synthesis. Moreover, we have succeeded in the development of chemical reaction dynamics simulator based on our original tight-binding quantum chemical molecular dynamics method. This program realizes more than 5000 times acceleration compared to the regular first-principles molecular dynamics method. Electronic- and atomic-level information on the catalytic reaction dynamics at reaction temperatures significantly contributes the catalyst design and development. Hence, we also summarized our recent applications of the above quantum chemical molecular dynamics method to the clarification of the methanol synthesis dynamics in this review.     

季戊四醇的超分子化学

介绍季戊四醇的超分子化学,包括超分子网状结构、螺环冠醚、非常规液晶、富勒烯衍生物、固相光催化反应、Janus树枝状分子等等。     

Towards an Environmentally Acceptable Heterogeneous Catalytic Method of Producing Adipic Acid by the Oxidation of Hydrocarbons in Air

A survey is given of the catalytic methods potentially available for the production of adipic acid by the oxidation of readily available hydrocarbon precursors under environmentally benign conditions. Encouraging results are reported using H₂O₂ as oxidant and microporous FeAlPO-5 as catalyst at moderate temperatures.     

Understanding heterogeneous catalysis on an atomic scale: a combined surface science and reactivity investigation for the dehydrogenation of ethylbenzene over iron oxide catalysts

In order to study the dehydrogenation of ethylbenzene to styrene, epitaxial iron oxide model catalyst films with Fe₃O₄(111), -Fe₂O₃(0001) and KFe _x O _y (111) stoichiometry were prepared in single crystal quality on Pt(111). They were investigated using surface science techniques before and after atmospheric pressure reaction experiments in a newly designed single crystal flow reactor. As expected from low-pressure measurements, Fe₃O₄(111) is catalytically inactive. The catalytic activity of -Fe₂O₃(0001) starts after an activation period of about 45 min. After that, the surface is essentially clean but shows a high concentration of defects. On the potassium-promoted films, however, the activation period is much longer, the activity then is higher and the surface gets covered completely with carbon and oxygen during reaction. This indicates a different reaction pathway on the promoted films with a carbon–oxygen species as catalytically active species.     

宁波市蛇蟠岛应急水源地建设与环境效应

在评价宁波市蛇蟠岛淡水资源量的基础上,估算其应急供水规模。通过构建地下水数值模型,预测在应急开采条件下地下水位恢复能力,并对应急开采产生的地下水降落漏斗、地面沉降和咸水入侵等环境效应进行了评价。结果表明,蛇蟠岛地下淡水具有应急水源地建设可行性,为该地区进一步勘查应急水源地提供了依据。     

湍流化学反应的分形数值模拟

基于涡串唯象概念和分形理论,建立了能够表达湍流多尺度结构物理特性的分形湍流化学反应模型,针对Steckler室内燃烧过程进行了数值模拟研究.湍流流动采用浮力修正的κ-ε双方程模型来模拟,辐射由Rosseland模型描述,整个模拟过程由ANSYS-CFX10.0实现.将模拟结果与Steckler的燃烧实验数据进行对比,并与EDC燃烧模型及文献中EBU燃烧模型的模拟结果进行对比.结果表明,FM燃烧模型模拟得出的温度、速度场分布与实验数据能够较好地吻合,是一种有前途的湍流化学反应模拟方法.     

基于同位素水化学分析的松嫩平原大布苏湖流域地下水补给源研究

采用同位素与水化学分析方法研究了大布苏湖湖水的补给源,结果表明,大布苏湖水主要来自地下水的补给。大布苏湖水、地下水与松花江中游的江水同位素δ2H-δ18O关系点分布在相同的区域,且受到了一定程度的蒸发。泉水中的氟-砷关系表明,补给湖泊的地下径流主要发生在20~30m的粉细砂层,火山岩风化物细颗粒沉积层构成了主要的透水层,火山岩细颗粒中的砷通过氧化还原反应溶解到地下水中,形成了高砷含水层。据此推断,大布苏湖水来自于松花江等周边河流的渗漏,渗漏水通过黄土层下伏的高砷粉细砂层向大布苏湖中排泄。湖心钙华表明同时存在深层承压水的越流补给。