Nanoarchitectonics of CdS/ZnSnO3 heterostructures for Z-Scheme mediated directional transfer of photo-generated charges with enhanced photocatalytic performance

The construction of heterostructure is an effective strategy to synergetically couple wide-band-gap with the narrow-band-gap semiconductor with a mediate optical property and charge transfer capability. Herein, the Z-Scheme CdS/ZnSnO₃ (CdS/ZSO) heterostructures were constructed by anchoring CdS nanoparticles on the surface of double-shell hollow cubic ZnSnO₃ via the hydrothermal method. The direct recombination of excited electrons in the conduction band (CB) of ZSO and holes in the valence band (VB) of CdS via d-p conjugation at the interface greatly accelerated the internal electric field (IEF). The transfer mode follows the Z-Scheme mechanism, where CdS/ZSO synergistically facilitates the efficient charges transfer from CdS to ZnSnO₃ through the intimate interface. Here, ZnSnO₃ and CdS serve as an oxidation photocatalyst (OP) and reduction photocatalyst (RP), respectively. Thus, it can promote synergistically the oxidation half-reaction and reduction half-reaction of H₂ evolution. The density-functional theory (DFT) calculation further confirms the charges transfer from CdS to ZnSnO₃. The hydrogen evolution of 5% CdS/ZSO heterostructure reached 1167.3 μmol g^?1, which was about 8 and 3 folds high compared to pristine ZSO (141.9 μmol g^?1) and CdS (315.5 μmol g^?1), during 3 h of reaction respectively. Furthermore, the CdS/ZSO heterostructures could suppress the photo corrosion of CdS, resulting in its high stability. This work is expected to enlighten the rational design of heterostructure for OP and RP to promote the hybrid heterostructures photocatalytic H₂ evolution.     

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.     

Evaluation of Scale and Corrosion Inhibition of Modified Polyaspartic Acid

Amino acid modified polyaspartic acids were evaluated as calcium-scale inhibitors. Feasibility of scale inhibition experiments was analyzed by molecular dynamics simulation and Gaussian optimization, and the scale inhibition mechanism was theoretically analyzed. Scale inhibition performance was studied by scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, static scale inhibition experiments, and electrochemical performance testing, which provided an experimental basis for the molecular dynamics simulation. The experimental results showed that Arg-SA-PASP has better scale inhibition and corrosion inhibition performance than His-SA-PASP. The scale inhibition effect increased with increasing concentration. Electrochemical tests indicated that Arg-SA-PASP is an excellent scale and corrosion inhibitor.     

水平岩层软弱基座危岩体演化过程研究

以重庆市甄子岩29号危岩体为研究对象，基于现场调查和分析解剖，建立UDEC离散元数值计算模型，对其演化变形过程进行模拟分析。研究表明，在巨大的自重作用下，由于基座岩体岩质软，岩体较破碎，且基座外侧为直立的陡崖，具有完整的临空面，从而使基座岩体易发生压缩流变及剪切流变，进而使危岩体存在滑移垮塌的危险。     

裸眼井中扩张式封隔器力学行为研究

封隔器在石油天然气开采中起着非常重要的作用,而扩张式封隔器在裸眼井中广泛应用。本文采用有限元软件建立了裸眼封隔器与地层的模型,对胶筒在坐封过程中与井壁接触应力的变化进行了研究,并研究了在不同摩擦系数下接触压力的变化,结果表明,建立粗糙井壁面能够更加符合实际情况,胶筒肩部为应力集中的区域,地层与胶筒的接触应力会随着摩擦系数的增加而减小。研究结果为裸眼扩张式封隔器的设计和改进提供了理论依据。     

压裂水平井产能预测方法研究进展

水平井压裂技术在低渗透及非常规储层中得到了广泛应用,压裂后水平井的产能预测关系到油田开发方案的制定,因此,国内外学者对压后渗流模型的建立和求解方法做出了不懈的努力。本文详细回顾了国内外学者所建压裂水平井产能预测模型及求解方法,指出了不同模型和求解方法的优缺点,并展望了压裂水平井产能模型的发展方向。     

水力旋冲钻井工具破岩影响因素模拟及应用

常规的冲击钻井工具不能满足井眼轨迹控制要求、使用寿命有限、缓解脱压不显著等问题,影响了在定向井钻井中的推广应用。建立ø215.9 mm PDC钻头和岩石的有限元模型,分析钻井参数对破岩效率的影响规律,结果表明:冲击频率为17.5 Hz和35 Hz时,破岩效率最优; 破岩效率随钻压增大而增加,而后变化逐渐平缓; 破岩效率随钻头转速增大而增加; 破岩效率随冲击载荷的增加变化平缓。据此研制了新型水力旋冲钻井工具。现场试验表明,该工具符合定向水平井“一趟钻”工艺要求,使机械钻速提高56%,使用寿命达150 h,MWD信号正常。     

高温氢工质热物理性质计算分析

氢工质在新能源与动力、航天推进、化工材料等领域有着广泛应用。通过开展高温氢工质热力学与输运性质研究，建立了原子态氢、分子态氢、热解平衡态氢的热物理性质计算模型，开发了热物性计算程序Prop_H_H2，适用范围为温度100~3 500 K、压力104~5×107 Pa 。验证表明，Prop_H_H2在适用范围内计算氢工质的物性参数合理可靠，在温度200~3 000 K、压力104~107 Pa范围内，程序预测值更加准确，相对偏差在±5%左右。本研究可为氢工质相关的航天推进、应用物理学、能源动力等行业的科研和应用提供支持借鉴。     

公路隧道喷射混凝土套拱加固结构力学特性

为研究喷射混凝土套拱加固前后二次衬砌与混凝土套拱的受力状况,依托陕西汉中至留坝段八里关隧道,运用有限元软件建立隧道混凝土结构套拱加固分析模型,并通过现场监测获取二次衬砌与套拱间的接触压力、套拱格栅拱架钢筋应力、套拱混凝土应力,将数值模拟结果与现场测试结果相结合,得出套拱结构的一般受力变化规律。结果表明:套拱加固前衬砌结构的最不利荷载位置位于施工缝附近的拱顶、拱肩与拱脚处; 由于衬砌局部变形与温度应力的影响,套拱混凝土应力变化呈现反复“上升-下降-上升”最后趋于稳定的特点; 套拱的作用是控制二次衬砌的进一步变形,套拱施作后所承受荷载较小,套拱反作用力远小于围岩作用于衬砌的应力,在应力计算中不应将衬砌与套拱作为整体计算; 套拱结构数值模拟所得的结果与现场测试套拱结构内力(轴力、弯矩)的大小及分布相似度高,但在衬砌裂损严重部位,数值模拟所得结果误差较大,应以现场测试结果为准。     

Ultimate bearing capacity of strip footing resting on clay soil mixed with tire-derived aggregates

This study investigated the use of recycled tire-derived aggregate (TDA) mixed with kaolin as a method of increasing the ultimate bearing capacity ( UBC) of a strip footing. Thirteen 1g physical modeling tests were prepared in a rigid box of 0.6 m × 0.9 m in plan and 0.6 m in height. During sample preparation, 0%, 20%, 40%, or 60% (by weight) of powdery, shredded, small-sized granular (G 1–4 mm) or large-sized granular (G 5–8 mm) TDA was mixed with the kaolin. A strip footing was then placed on the stabilized kaolin and was caused to fail under stress-controlled conditions to determine the UBC. A rigorous 3D finite element analysis was developed in Optum G-3 to determine the UBC values based on the experimental test results. The experimental results showed that, except for the 20% powdery TDA, the TDA showed an increase in the UBC of the strip footing. When kaolin mixed with 20% G (5–8 mm), the UBC showed a threefold increase over that for the unreinforced case. The test with 20% G (1–4 mm) recorded the highest subgrade modulus. It was observed that the UBC calculated using finite element modeling overestimated the experimental UBC by an average of 9%.