Structural Consequences of the 1,2,3-Triazole as an Amide Bioisostere in Analogues of the Cystic Fibrosis Drugs VX-809 and VX-770

Although the 1,2,3-triazole is a commonly used amide bioisostere in medicinal chemistry, the structural implications of this replacement have not been fully studied. Employing X-ray crystallography and computational studies, we report the spatial and electronic consequences of replacing an amide with the triazole in analogues of cystic fibrosis drugs in the VX-770 and VX-809 series. Crystallographic analyses quantify subtle differences in the relative positions and conformational preferences of the R¹ and R² substituents attached to the amide and triazole bioisosteres. Computational studies derived from the X-ray data highlight the improved hydrogen bonding donor and acceptor capabilities of the amide in comparison to the triazole. This analysis of the spatial and electronic differences between the amide and 1,2,3-triazole will inform medicinal chemists as they consider using the triazole as an amide bioisostere.     

煤制天然气中氢对X80钢螺旋焊管力学性能的影响

近年来,我国多项煤制天然气示范工程投入运行,X80钢螺旋焊管常用于天然气长输管道建设,其与煤制天然气的相容性直接影响了长输管道的服役寿命和安全可靠性。为研究煤制天然气对国产X80钢螺旋焊管的力学性能影响,分别从埋弧螺旋焊管的母材和螺旋焊缝处取样,在总压为12 MPa,氢气分数为0,1vol%,2.2vol%,5vol%的模拟环境中分别进行慢应变速率拉伸试验和疲劳裂纹扩展速率试验。试验结果表明:含氢量5vol%以下时,煤制天然气对国产X80管线钢强度性能影响很小,但对塑性性能有一定影响,对疲劳裂纹扩展性能影响很大,煤制天然气中氢对母材的疲劳裂纹扩展性能劣化影响比螺旋焊缝严重。     

离子液体的溶液热力学模型研究进展

离子液体是近年来发展起来的一种绿色介质，在化工反应和分离过程中具有广泛的应用前景。离子液体的溶液热力学性质和相平衡数据是其相关工艺过程设计的基础。本文从如下几个方面综述了离子液体溶液热力学模型的研究进展，即溶液热力学研究方法、溶液热力学模型的构建、离子液体的结构和分子间作用力、离子液体的溶液热力学模型及其在相平衡计算中的应用。重点分析了适用于离子液体溶液热力学性质计算的状态方程模型和过量Gibbs自由能模型或活度系数模型，离子液体的电解质和非电解质溶液模型，以及这些模型对ILs结构、氢键和静电作用的处理方法。分析了这些模型的优缺点，并对今后离子液体的溶液热力学研究提出了建议。     

高强不锈钢绞线网与ECC黏结-滑移关系模型

高强不锈钢绞线网与ECC的黏结是二者协同工作的基础，且黏结 滑移关系模型是其黏结性能的综合反映，故通过对17组51个高强不锈钢绞网增强ECC薄板试件进行单边拉拔试验，研究横向钢绞线间距、纵向钢绞线直径和相对锚固长度等因素对钢绞线网在ECC中黏结性能的影响规律。试验结果表明，横向钢绞线的设置可使黏结破坏由脆性破坏转变为延性破坏；高强不锈钢绞线网与ECC的黏结滑移曲线可分为5个阶段，分别为上升段、微降段、延性强化段、下降段和残余段。基于试验结果，对钢绞线网在ECC中的黏结破坏特征和黏结 滑移机理进行分析，在相关黏结-滑移关系模型的基础上，提出钢绞线网与ECC的黏结 滑移关系模型，并进行模型参数分析。所提模型及模型参数计算公式与试验结果吻合良好，能较好地反映钢绞线网与ECC的界面黏结滑移特征。     

Opportunities and challenges for thermally driven hydrogen production using reverse electrodialysis system

Ongoing and emerging renewable energy technologies mainly produce electric energy and intermittent power. As the energy economy relies on banking energy, there is a rising need for chemically stored energy. We propose heat driven reverse electrodialysis (RED) technology with ammonium bicarbonate (AmB) as salt for producing hydrogen. The study provides the authors’ perspective on the commercial feasibility of AmB RED for low grade waste heat (333 K–413 K) to electricity conversion system. This is to our best of knowledge the only existing study to evaluate levelized cost of energy of a RED system for hydrogen production. The economic assessment includes a parametric study, and a scenario analysis of AmB RED system for hydrogen production. The impact of various parameters including membrane cost, membrane lifetime, cost of heating, inter-membrane distance and residence time are studied. The results from the economic study suggests, RED system with membrane cost less than 2.86 €/m², membrane life more than 7 years and a production rate of 1.19 mol/m²/h or more are necessary for RED to be economically competitive with the current renewable technologies for hydrogen production. Further, salt solubility, residence time and inter-membrane distance were found to have impact on levelized cost of hydrogen, LCH. In the present state, use of ammonium bicarbonate in RED system for hydrogen production is uneconomical. This may be attributed to high membrane cost, low (0.72 mol/m²/h) hydrogen production rate and large (1,281,436 m²) membrane area requirements. There are three scenarios presented the present scenario, market scenario and future scenario. From the scenario analysis, it is clear that membrane cost and membrane life in present scenario controls the levelized cost of hydrogen. In market scenario and future scenario the hydrogen production rate (which depends on membrane properties, inter-membrane distance etc.), the cost of regeneration system and the cost of heating controls the levelized cost of hydrogen. For a thermally driven RED system to be economically feasible, the membrane cost not more than 20 €/m²; hydrogen production rate of 3.7 mol/m²/h or higher and cost of heating not more than 0.03 €/kWh for low grade waste heat to hydrogen production.     

Optimization of self-regulated hydrogen production from photovoltaic energy

The use of photovoltaic energy (PV) for the production of hydrogen by using autonomous modular self-regulated systems is studied. Results are compared with those obtained for controlled systems. It was proved that for small and low-cost applications, it is possible to eliminate any control system with yields as high as 91.2% in the PV-electrolyzer interface for a sunny day. Self-regulated systems are thus an excellent, safe, cheap and environmentally friendly alternative for applications in isolated sites, especially in emerging countries.     

Performance investigation of a combined biomass gasifier-SOFC plant for compressed hydrogen production

As an alternative, clean and sustainable solution, a biomass-based integrated power plant is designed and studied both thermodynamically and parametrically. Due to the environmental, economic and performance related advantages, the design of multigeneration energy plants is now increasing and becoming widespread technology. Biomass, which is one of the renewable power sources, is selected for the plant to be more sustainable and environmentally friendly. The proposed system using biomass as an energy source consists of several sub-plants integrated to utilize the waste thermal energy and to generate useful products which are electricity, hydrogen, fresh and hot water, heating, and cooling. In this paper, comprehensive work is carried out for plant modeling and simulation. The thermodynamic assessment results reveal that both energetic and exergetic effectiveness of the whole plant are 56.17% and 52.83%, which are affected positively by varying the reference state conditions, combustor temperature, biomass gasifier temperature, SOFC temperature and pressure, and biomass mass flow rate. In addition, the lowest energy and exergy efficiencies occur in the ORC combined ejector refrigeration cycle with 21.87% and 18.26%, respectively.     

离子液体/低共熔溶剂在煤基液体分离中的应用

为了实现煤基液体各组分利用价值最大化，本文综述了离子液体和低共熔溶剂对组分组成复杂的煤基液体进行高效萃取分离的研究进展。首先介绍了离子液体和低共熔溶剂的性质及分类；其次根据分离目标的不同，将离子液体和低共熔溶剂对煤基液体典型组分的萃取分离分为四个方面进行阐述：煤基液体提酚、燃料油萃取脱硫、燃料油萃取脱氮、芳烃和脂肪烃的分离。分析表明，离子液体和低共熔溶剂对实际煤基液体的提酚效果较好，能分离出绝大多数的酚类化合物；燃料油萃取脱硫时，离子液体和低共熔溶剂对实际煤基液体的单次脱硫率均不高，需3～5次重复萃取后才能获得理想效果；燃料油中的碱性及非碱性含氮化合物很难被同一种离子液体或低共熔溶剂一次性分离出，导致实际油品的脱氮率较低；大多数离子液体和低共熔溶剂进行芳烃和脂肪烃的分离时不能获得理想的分配系数和选择性，尚无法用于实际芳烃和脂肪烃的分离。氢键、π-π、CH-π、范德华力等分子间相互作用的差异是实现离子液体或低共熔溶剂进行煤基液体典型组分分离的主要原因。依据分离对象，设计合适的离子液体和低共熔溶剂，提高实际煤基液体分离时的萃取率和选择性；分析并解决离子液体和低共熔溶剂用于实际煤基液体各组分分离时可能出现的问题，势必会推进煤基液体高值化分离的工业化进程。     

基于SnO2中空纳米球的低温氢气传感器的研究

采用水热法一步合成SnO2纳米材料,采用XRD、SEM、TEM和氮吸附-脱附对材料的结构和形貌进行表征。表征结果表明所制备SnO2纳米材料是由直径150~200 nm的中空纳米球组成,且具有较大比表面积(82.6 m2/g)。采用丝网印刷技术将SnO2气敏浆料涂覆到叉指电极上,制成厚膜型气体传感器器件,研究其对氢气的气敏性能。结果表明SnO2中空纳米球在较低温度(200℃)下对5~200μl/L氢气具有较高的响应值及较快的响应速度,这归因于所制备的SnO2材料的中空结构和较大比表面积,利于氢气气体的吸附与扩散。