Diameter of Single-Walled Carbon Nanotubes (SWCNTs) as an Effective Factor in the Detection and Degradation of PCBs

Polychlorinated biphenyls (PCBs) are chlorinated organic compounds and well known carcinogenic and toxic pollutants. Currently, their detection and degradation to products with less risk are among environmental and health priorities. Passing 2,2′,4,4′,5,5′-Hexachlorobiphenyl (PCB-153) through the armchair single-walled carbon nanotubes (SWCNTs) (8, 8) and (10, 10) was investigated by Modified Neglect of Diatomic Overlap in the semi-empirical method. The analysis of results suggests that there are meaningful changes in the middle of the tubes. Based on the obtained evidence, the nanotubes have substantial potential to interact with the PCB-153 molecule effectively. The results show that the increased diameter in the armchair SWCNTs improves the detection and degradation potential of the tube to PCBs. According to the calculated thermodynamic parameters, the diameter of nano-structures is an effective factor in PCBs removal efficiency, as it could be helpful to make a more sensitive PCB nano-sensor.     

二次侧非能动余热排出系统流动不稳定性研究

二次侧非能动余热排出（ASP）系统是压水堆核电厂应对全厂断电事故的重要措施之一。为研究ASP系统的运行特性，设计建造了ASP系统试验装置（ASPTF）。在ASPTF上开展了ASP系统运行稳定性影响试验，并对试验结果进行了理论分析。试验研究与理论分析结果表明：低压低功率下ASP系统中出现流动不稳定性；增加蒸汽管线或回水管线阻力系数可抑制ASP系统出现流动不稳定性；降低加热功率时ASP系统更易出现流动不稳定性；主泵运行状态影响ASP系统的输入功率进而影响系统的流动不稳定性。     

我国放顶煤开采的工程实践与理论进展

系统总结了35年来我国放顶煤开采的工程实践历程，将其分为探索阶段、推广应用阶段、拓展阶段、成熟与输出阶段，放顶煤技术已经成为我国煤炭开采在世界上的标志性技术和成果。将放顶煤开采的理论研究与进展归纳为借鉴阶段、探索阶段和创新阶段，介绍了在放煤规律方面的创新性理论成果，提出了下一步放顶煤开采的理论研究要针对性地开展顶煤破碎机理、散体顶煤放出规律、支架与围岩关系、岩层移动规律、全煤巷道支护机理、放顶煤开采的经济学基础等方面研究，深入的理论研究可以进一步指导放顶煤技术完善和扩大应用范围。     

童氏曲线图版的理论完善及应用

童氏曲线图版法是注水开发油田标定可采储量的主要方法。随着中国注水开发油藏相继进入高含水期,出现许多实际油藏的含水率与采出程度关系与童氏曲线图版吻合性较差的现象。为此,在新的渗流特征方程的基础上,利用Welge方程,导出了童氏曲线的通式,完善了童氏曲线的理论基础。童氏曲线的通式在一定条件下,可以转化为经典的童氏曲线及其改进式,其对应的水驱特征曲线也可在一定条件下转化为马克西莫夫水驱特征曲线、校正马克西莫夫水驱特征曲线和沙卓罗夫水驱特征曲线,表明童氏曲线的通式具有较好的适应性。通过丘陵油田三间房组油藏的应用,给出了绘制实际油藏童氏曲线图版的方法和确定油藏特征参数的方法。     

打印层厚度对FDM薄板固有特性的影响

针对不同打印层厚度对熔融沉积成型(fused deposition modeling,简称FDM)薄板固有特性的影响规律及相应的机理进行了研究。首先,以悬臂边界条件下的FDM薄板为研究对象,创建了固有特性理论模型;其次,完成了薄板样件的制备,同时搭建了样件的动力学测试系统,实验研究了样件的固有特性参数;最后,对比分析理论与实验结果,以验证理论模型的正确性。研究结果表明,所建模型可以准确预测FDM薄板结构的固有特征参数;打印层越厚,样件的固有频率越高,但其模态振型不会随着打印层厚度的变化而变化。该研究为提高FDM产品动力学性能提供了理论基础和技术支持。     

金属薄板平面铣削形变分析与控制

由于初始残余应力的作用,金属薄板平面加工普遍存在加工难度大,加工变形严重等问题,难以保证板面的加工质量。以不锈钢薄板的平面加工为基础,通过理论分析、仿真模拟和实验验证的方式,对金属薄板的加工形变进行较为系统的研究,分析了金属薄板加工形变的关键因素,总结了金属薄板残余应力分布形式以及有效避免加工形变的工艺方法,为类似金属板材加工提供理论参考依据。     

Excited States and Photodebromination of Selected Polybrominated Diphenyl Ethers: Computational and Quantitative Structure—Property Relationship Studies

This paper presents a density functional theory (DFT)/time-dependent DFT (TD-DFT) study on the lowest lying singlet and triplet excited states of 20 selected polybrominateddiphenyl ether (PBDE) congeners, with the solvation effect included in the calculations using the polarized continuum model (PCM). The results obtained showed that for most of the brominated diphenyl ether (BDE) congeners, the lowest singlet excited state was initiated by the electron transfer from HOMO to LUMO, involving a π–σ* excitation. In triplet excited states, structure of the BDE congeners differed notably from that of the BDE ground states with one of the specific C–Br bonds bending off the aromatic plane. In addition, the partial least squares regression (PLSR), principal component analysis-multiple linear regression analysis (PCA-MLR), and back propagation artificial neural network (BP-ANN) approaches were employed for a quantitative structure-property relationship (QSPR) study. Based on the previously reported kinetic data for the debromination by ultraviolet (UV) and sunlight, obtained QSPR models exhibited a reasonable evaluation of the photodebromination reactivity even when the BDE congeners had same degree of bromination, albeit different patterns of bromination.     

Theoretical Prediction of Chiral 3D Hybrid Organic–Inorganic Perovskites

Hybrid organic–inorganic perovskites (HOIPs), in particular 3D HOIPs, have demonstrated remarkable properties, including ultralong charge‐carrier diffusion lengths, high dielectric constants, low trap densities, tunable absorption and emission wavelengths, strong spin–orbit coupling, and large Rashba splitting. These superior properties have generated intensive research interest in HOIPs for high‐performance optoelectronics and spintronics. Here, 3D hybrid organic–inorganic perovskites that implant chirality through introducing the chiral methylammonium cation are demonstrated. Based on structural optimization, phonon spectra, formation energy, and ab initio molecular dynamics simulations, it is found that the chirality of the chiral cations can be successfully transferred to the framework of 3D HOIPs, and the resulting 3D chiral HOIPs are both kinetically and thermodynamically stable. Combining chirality with the impressive optical, electrical, and spintronic properties of 3D perovskites, 3D chiral perovskites is of great interest in the fields of piezoelectricity, pyroelectricity, ferroelectricity, topological quantum engineering, circularly polarized optoelectronics, and spintronics.