In Silico Investigation of Potential Applications of Gamma Carbonic Anhydrases as Catalysts of CO2 Biomineralization Processes: A Visit to the Thermophilic Bacteria Persephonella hydrogeniphila,Persephonella marina,Thermosulfidibacter takaii,and Thermus thermophilus

Carbonic anhydrases (CAs) have been identified as ideal catalysts for CO₂ sequestration. Here, we report the sequence and structural analyses as well as the molecular dynamics (MD) simulations of four γ-CAs from thermophilic bacteria. Three of these, Persephonella marina, Persephonella hydrogeniphila, and Thermosulfidibacter takaii originate from hydrothermal vents and one, Thermus thermophilus HB8, from hot springs. Protein sequences were retrieved and aligned with previously characterized γ-CAs, revealing differences in the catalytic pocket residues. Further analysis of the structures following homology modeling revealed a hydrophobic patch in the catalytic pocket, presumed important for CO₂ binding. Monitoring of proton shuttling residue His69 (P. marina γ-CA numbering) during MD simulations of P. hydrogeniphila and P. marina’s γ-CAs (γ-PhCA and γ-PmCA), showed a different behavior to that observed in the γ-CA of Escherichia coli, which periodically coordinates Zn²⁺. This work also involved the search for hotspot residues that contribute to interface stability. Some of these residues were further identified as key in protein communication via betweenness centrality metric of dynamic residue network analysis. T. takaii’s γ-CA showed marginally lower thermostability compared to the other three γ-CA proteins with an increase in conformations visited at high temperatures being observed. Hydrogen bond analysis revealed important interactions, some unique and others common in all γ-CAs, which contribute to interface formation and thermostability. The seemingly thermostable γ-CA from T. thermophilus strangely showed increased unsynchronized residue motions at 423 K. γ-PhCA and γ-PmCA were, however, preliminarily considered suitable as prospective thermostable CO₂ sequestration agents.     

Fabrication and properties of the superhydrophobic ceria-based composite coating on magnesium alloy

A superhydrophobic ceria-based composite coating is developed to improve anticorrosion properties of AZ61 magnesium alloy, fabricating via chemical conversion method followed by hydrothermal treatment. The cerium conversion coating has a block structure with microcracks. After the hydrothermal treatment, a dense CeO₂ layer, porous CeO₂ nanorods, and stearic absorbing layers are grown stepwise on the conversion coating. And the composite coating is hydrophobic or even superhydrophobic and has almost no microcracks. As the hydrothermal reaction time increases, the water contact angle of the composite coating first increases and then decreases, and it reaches the maximum value of 152° after hydrothermal treatment for 4 h. Both the dense CeO₂ layer and the superhydrophobic stearic absorbing layer can effectively prevent the electrolyte from contacting the substrate; the corrosion current density of the superhydrophobic composite coating is lower than that of the hydrophilic composite coating and the cerium conversion coating, and has the best corrosion resistance.     

From modification to mechanism: Supercritical hydrothermal synthesis of nano-zirconia

Nano-zirconia has been widely applied due to its excellent physical and chemical properties (e.g., high strength, corrosion resistance, oxygen ion conductivity). Existing preparation methods of nano-zirconia tend to require long reaction time, and the sizes of final particles are large with uneven distributions. Sub-/supercritical hydrothermal synthesis of nanoparticles is favored by researchers owing to controllable reaction process, uniform particle size distribution, good reproducibility, short reaction time, high conversion rate and harmlessness to environment. In this paper, the characteristics and mechanisms of dissolution, crystallization and growth of nano-zirconia during sub-/supercritical hydrothermal synthesis are systematically reviewed. The influences of process and material parameters on the size and purity of particles are analyzed. Then, the reaction mechanism and product phase transition mechanism during hydrothermal synthesis of zirconia are summarized to provide a theoretical reference for the oriented preparation. Finally, the improvement and commercialization of sub-/supercritical hydrothermal synthesis technology are evaluated, and the future research topics are proposed.     

涪陵地区茅三段热液白云岩展布影响因素分析

针对热液白云岩展布非均质性强的问题,开展基底断裂与茅三段沉积演化关系研究,分析断裂样式与白云岩分布关系,建立沉积演化模式,预测白云岩的分布。研究结果表明:茅三段可划分为5个小层,1~3小层为白云岩发育主要时期,4~5小层为台地均一化时期,不发育白云岩;15-1、15-2和16号基底断裂控制了早期“台-洼”相间的沉积地貌,断裂附近的地貌高部位为生屑滩发育有利部位,为白云岩的发育提供物质基础;15-1、15-2号基底断裂样式为花状,周边生屑滩白云石化程度高,为白云岩发育最有利区;16号基底断裂为直立状,附近白云石化发育程度较低,为白云岩发育较有利区。研究成果可为热液白云岩领域的进一步勘探提供指导依据。     

渣油催化临氢热转化钼铁双金属催化剂的研究

Replacement of precious single metal catalysts with cost-effective, highly-dispersed composite catalysts for catalytic hydrothermal conversion of residue holds tremendous promise for the residue upgrading technologies. Organic metals were added to the feed as the oil-soluble precursors, and transformed into the catalytic active phases in this work. Physical properties and structures of the composite catalysts had been investigated by X-ray fluorescence spectroscopy, X-ray photoelectron spectroscopy, X-ray diffraction, scanning electron microscope and transmission electron microscopy. The composite catalysts were found to be highly efficient in the catalytic hydrothermal conversion of both model compound and residue. Increased metal dispersion and synergistic effects of two metals played indispensable roles in such catalytic system. Results showed that under the test conditions in the article, the catalyst had the best catalytic performance when the mass ratio of molybdenum to iron was 1.5.     

Couple-based particle swarm optimization for short-term hydrothermal scheduling

A novel couple-based particle swarm optimization (CPSO) is presented in this paper, and applied to solve the short-term hydrothermal scheduling (STHS) problem. In CPSO, three improvements are proposed compared to the canonical particle swarm optimization, aimed at overcoming the premature convergence problem. Dynamic particle couples, a unique sub-group structure in maintaining population diversity, is adopted as the population topology, in which every two particles compose a particle couple randomly in each iteration. Based on this topology, an intersectional learning strategy using the partner learning information of last iteration is employed in every particle couple, which can automatically reveal useful history information and reduce the overly rapid evolution speed. Meanwhile, the coefficients of each particle in a particle couple are set as distinct so that the particle movement patterns can be described and controlled more precisely. In order to demonstrate the effectiveness of our proposed CPSO, the algorithm is firstly tested with four multimodal benchmark functions, and then applied to solve an engineering multimodal problem known as STHS, in which two typical test systems with four different cases are tested, and the results are compared with those of other evolutionary methods published in the literature.     

微生物质水热碳锰复合材料对铀的吸附行为研究

以工业啤酒酵母为碳源，采用一步法合成了微生物质水热碳锰复合材料（MHTC），并利用XRD、FT-IR和SEM等对材料进行了表征。在此基础上，系统研究了不同C/Mn原子比、初始pH值、接触时间、初始铀浓度对MHTC吸附铀性能的影响。结果表明：C/Mn原子比为1∶10的碳锰复合材料（MHTC-10）对铀的吸附性能最优。在铀初始浓度为50 mg/L、初始pH=4.5条件下，12 h可达吸附平衡，最大吸附量为371 mg/g。吸附过程符合准二级动力学模型以及Freundlich等温模型。热力学数据表明，铀在MHTC-10上的吸附是一自发、放热的过程。该研究结果可为含铀环境中铀的分离富集提供新的思路。     

花状与颗粒状NiMn2O4纳米材料的制备及其超级电容性能

分别以尿素和氨水为沉淀剂，采用热溶剂法制备了多孔的花状NiMn₂O₄和颗粒状NiMn₂O₄纳米电极材料，采用 X射线衍射仪、扫描电镜、透射电镜和N₂ 吸附-脱附等手段对NiMn₂O₄材料的物相、形貌结构和孔径分布进行了表征，并通过循环伏安、恒电流充放电、交流阻抗等方法测试了所制备材料的电化学性能。研究了沉淀剂对NiMn₂O₄材料形貌、微观结构及电化学性能的影响。结果表明：以尿素为沉淀剂的NiMn₂O₄是由纳米片组成的花状结构，纳米片厚度为50～60nm，比表面积为104m²/g。在 1A/g 电流密度下比电容为1614F/g，在5A/g电流密度下，尿素为沉淀剂的花状NiMn₂O₄材料经1000次恒电流充放电后其比电容可达初始值的89%。以氨水为沉淀剂的多孔NiMn₂O₄为直径约30nm的纳米颗粒结构，颗粒间团聚严重，比表面积为91m²/g。在1A/g电流密度下比电容为1147F/g，在5A/g电流密度下，氨水为沉淀剂的颗粒状NiMn₂O₄材料经1000次恒电流充放电后其比电容可达初始值的80%。尿素为沉淀剂的花状NiMn₂O₄具有优越的超级电容性能。     

水热处理过程中伊敏褐煤微观结构的演变规律

褐煤水热处理可以脱除有害元素,降低n(O)/n(C)比,提高煤阶,有利于煤的洁净利用。利用高压反应釜对褐煤进行水热处理,采用拉曼光谱(Raman)和傅立叶红外光谱(FTIR)对处理后的煤样的化学结构进行分析,探索了不同温度水热处理后煤样微观结构的演变规律。结果表明:150℃水热处理时部分含氧官能团脱除,同时,部分脂肪族侧链断裂及不稳定大分子芳环结构分解形成小分子芳环结构,部分CO分解形成各类醚和羟基;当水热温度升至200℃,处理后褐煤的芳香度指数(R)和芳香结构稠合指数(DOC)上升,表明煤内缩合结构增加,同时,缺陷结构和杂环被去除,大分子芳环结构相对增加,CO大量分解;水热温度继续升高至250℃,褐煤发生氢转移反应导致脂肪族侧链增加;当水热温度达到300℃时,褐煤的芳环结构被破坏,交联结构和无定形碳增加。     

水热法制备Sr_2FeNiO_6催化剂及其催化性能研究

采用水热法制备双钙钛矿催化剂Sr_2FeNiO_6,考察不同浓度KOH溶液(4 mol·L~(-1)、6 mol·L~(-1)、8 mol·L~(-1)、10 mol·L~(-1)、12 mol·L~(-1)、14 mol·L~(-1))对催化剂性能的影响,利用X射线衍射、比表面积测定、程序升温还原和扫描电镜等对样品进行性能表征,并以催化甲烷燃烧为目标,考察催化剂催化性能。结果表明,矿化剂KOH浓度对样品性能影响较大,当浓度为10 mol·L~(-1)时,起燃温度最低,T_(10%)为430℃;浓度为8 mol·L~(-1)时,样品比表面积最大,为19.0 m~2·g~(-1),完全燃烧温度最低,T_(90%)为610℃。