Environmental Control of Triplet Emission in Donor–Bridge–Acceptor Organometallics

Carbene‐metal‐amides (CMAs) are a promising family of donor–bridge–acceptor molecular charge‐transfer (CT) emitters for organic light‐emitting diodes. A universal approach is demonstrated to tune the energy of their CT emission. A blueshift of up to 210 meV is achievable in solid state via dilution in a polar host matrix. The origin of this shift has two components: constraint of thermally‐activated triplet diffusion, and electrostatic interactions between guest and polar host. This allows the emission of mid‐green CMA archetypes to be tuned to sky blue without chemical modifications. Monte‐Carlo simulations based on a Marcus‐type transfer integral successfully reproduce the concentration‐ and temperature‐dependent triplet diffusion process, revealing a substantial shift in the ensemble density of states in polar hosts. In gold‐bridged CMAs, this shift does not lead to a significant change in luminescence lifetime, thermal activation energy, reorganization energy, or intersystem crossing rate. These discoveries offer new insight into coupling between the singlet and triplet manifolds in CMA materials, revealing a dominant interaction between states of CT character. The same approach is employed using materials which have been chemically modified to alter the energy of their CT state directly, shifting the emission of sky‐blue chromophores into the practical blue range.     

Double Mutant Cycles as a Tool to Address Folding,Binding, and Allostery

Quantitative measurement of intramolecular and intermolecular interactions in protein structure is an elusive task, not easy to address experimentally. The phenomenon denoted ‘energetic coupling’ describes short- and long-range interactions between two residues in a protein system. A powerful method to identify and quantitatively characterize long-range interactions and allosteric networks in proteins or protein–ligand complexes is called double-mutant cycles analysis. In this review we describe the thermodynamic principles and basic equations that underlie the double mutant cycle methodology, its fields of application and latest employments, and caveats and pitfalls that the experimentalists must consider. In particular, we show how double mutant cycles can be a powerful tool to investigate allosteric mechanisms in protein binding reactions as well as elusive states in protein folding pathways.     

Design optimization of grid-connected PV-Hydrogen for energy prosumers considering sector-coupling paradigm: Case study of a university building in Algeria

Integrating sector coupling technologies into Hydrogen (H₂) based hybrid renewable energy systems (HRES) is becoming a promising way to create energy prosumers, despite the very little research work being done in this largely unexplored field. In this paper, a sector coupling strategy (building and transportation) is developed and applied to a grid-connected PV/battery/H₂ HRES, to maximise self-sufficiency for a University campus and to produce power and H₂ for driving electric tram in Ouargla, Algeria. A multi-objective size optimization problem is solved as a single objective problem using the ε-constraint method, in which the cost of energy (COE) is defined as the main objective function to be minimized, while both loss of power supply probability (LPSP) and non-renewable usage (NRU) are defined as constraints. Particle swarm optimization and HOMER software are then employed for simulation and optimization purposes. Prior to the two scenarios investigated, a sensitivity study is performed to determine the effects of H₂ demand by tram and NRU on the techno-economic feasibility of the proposed system, followed by a new reliability factor introduced in the optimization, namely loss of H₂ supply probability (LHSP). The results of the first scenario show that by setting NRU^max = 100%, the system without H₂ provides the best solution with COE of 0.016 $/kWh that reaches grid parity and has 13% NRU. However, by setting NRU^max = 1% in the second scenario, an optimized configuration consisting of grid/PV/Electrolyzer/Fuel cell/Storage tank is obtained, which has 0% NRU and COE of 0.1 $/kWh. In the second scenario, it is also observed that an increased number of trams (i.e. increased H₂ demands) causes a significant reduction in LHSP, COE, NRU and CO₂ emissions. It is thus concluded that the grid/PV combination is the optimal choice for the studied system when considering economic aspects. However, taking into account the growing requirements of future energy systems, grid-connected PV with H₂ will be the best solution.     

主回路滞流分支管振动超标的原因分析与设计优化

在某核电厂热态功能试验中，巡视发现主回路的某滞流分支管振动超标。根据实测振动随温度变化的趋势、管道固有声模态分析和模态分析等，推测管道内流体的声振动激励引发管道共振。根据滞流管三通处流体的漩涡脱落频率计算和声振动频率计算，推测漩涡脱落与滞流管内流体的固有声振动频率锁定，引发声振动激励放大。综合分析计算和实测结果，确定滞流管振动超标的原因为流声固耦合振动。对管道支架进行了优化，以错开声固耦合共振频率，在三通处倒圆角削弱漩涡脱落，以降低流声耦合的声振动幅值。优化后的分支管振动会明显降低，以保证承压边界的安全。     

Study of crystal structure,dielectric, magnetic and magnetoelecrtic properties of xCoFe2O4-(1-x)Na0.5Bi0.5TiO3 composites

Multiferroic composites of spinel ferrite and ferroelectric xCoFe₂O₄ – (1-x)Na_0.5Bi_0.5TiO₃ (with x = 0.10,0.30,0.50) were efficiently prepared by standard solid state reaction mechanism. X-ray diffractometer was used to analyze crystal structure of the prepared composites. The observed XRD patterns of the composites comprise peaks of both the phases i.e. ferrite and ferroelectric, with no sign of secondary peaks. Rietveld refinement of XRD data further confirms the coexistence of these two phases with cubic (Fd3m) and rhombohedral (R3c) symmetry corresponding to ferrite and ferroelectric phase respectively. The 3-dimensional overview of crystal structure of pure CoFe₂O₄ and Na_0.5Bi_0.5TiO₃ and of composite 0.50CoFe₂O₄?0.50Na_0.5Bi_0.5TiO₃ is generated by using refined parameters. The dielectric constant (ε´) and dielectric loss (tanδ) values were recorded as a function of frequency ranging from 100?Hz to 7?MHz and at different temperatures. Both ε´ and tanδ follow dispersion pattern at lower frequencies while show frequency independent behavior at higher frequencies. The magnetic evaluation carried by analyzing M-H hysteresis loop reveals the ferrimagnetic characteristics of these composites. The highest value of magnetic moment is 1.12μ_B observed for composite 0.50CoFe₂O₄ – 0.50Na_0.5Bi_0.5TiO_3. Magnetoelectric (ME) voltage coefficient (α) was also demonstrated to observe the interaction between ferrite and ferroelectric phases. The highest value of α (72.72μV/Oe cm) is obtained for low ferrite composition 0.10CoFe₂O₄ – 0.90Na_0.5Bi_0.5TiO₃, which suggests the dependence of magnetoelectric response on the resistivity of the composites.     

Influence of hydrogen on electrochemical behavior of Ni-based superalloy 718

Numerous studies have shown that Ni-based superalloy 718 may be sensitive to hydrogen embrittlement and have highlighted the dominant roles played by the hydrogen solubility and the hydrogen trapping. Samples were hydrogenated by cathodic polarization in molten salts under different conditions to vary the diffusible hydrogen content and to saturate the different hydrogen traps present in the microstructure strengthened by precipitation. Open circuit potential and galvanic coupling measurements were conducted in order to characterize the effect of diffusible and trapped hydrogen on electrochemical behavior and to discuss the possibility of galvanic coupling between zones with different hydrogen contents.     

多场耦合下微波碳热氯化回收铟的动态仿真

以实验室微波反应器为研究对象,基于有限元软件COMSOL Multiphysics,采用多场耦合方法对微波强化碳热氯化回收In Cl3的反应过程进行了动态仿真,并分析了其影响因素。结合微波加热过程、计算流体力学和物质传输过程,建立了由射频、传热、传质和流场4个物理场耦合的数学物理模型。通过考察腔室内的电场强度,得到微波加热过程的热源项与样品体的温度分布。结果表明,本研究模型能够准确描述微波输入功率、HCl通入浓度等多因素对铟化物回收过程的影响,为微波碳热氯化提铟过程的分析提供新的方法与依据。     

多因素耦合作用下地下厂房施工进度风险分析及其应用

为深入分析地下厂房施工进度风险因素之间的耦合作用及耦合效应,采用WBS-RBS法识别了影响施工进度的人、物、环境、管理4类风险因素,基于系统动力学方法揭示了同质单因素和异质双-多因素耦合关系,在此基础上建立了同质单因素耦合度模型和异质双-多因素N-K模型,运用蒙特卡罗法模拟了各风险因素对进度影响的概率分布,分析耦合强度。工程实例应用表明,各类风险子系统中存在较大的同质单因素耦合风险,应加强针对性预防和控制;异质双-多因素耦合中,有管理因素参与耦合的风险较大,实际施工中应尽可能减少多因素参与耦合。     

单相并联型有源电力滤波器主电路参数耦合关系研究

单相并联型有源电力滤波器(SAPF)主电路参数之间存在一定的耦合关系,这对各参数值的合理选择有较大的影响。通过分析现有单/三相SAPF主电路交流侧电感以及直流侧电压、电容值等参数的计算方法,得到了具体的单相SAPF电路参数解析表达式。针对所得表达式各变量之间的耦合关系,在MATLAB中进行建模优化分析,得出一套完整的参数设计方案。保证在特定负载下补偿后谐波含量低于2%的综合优化目标。仿真和实验过程验证了所选参数的正确性。     

偶联剂对PLA/PBAT/WF复合材料3D打印性能的影响

以聚乳酸（PLA）和聚己二酸/对苯二甲酸丁二酯（PBAT）为基体，杨木粉（WF）为填充增强材料，使用混炼机熔融共混制备PLA/PBAT/WF复合材料，采用熔融沉积成型（FDM）技术制备标准实验试样，通过扫描电子显微镜、红外光谱分析、旋转流变测试以及力学试验等方法，研究不同含量的硅烷偶联剂KH550对PLA/PBAT共混物以及PLA/PBAT/WF的相容性、流变性及力学性能的影响。结果表明，在偶联剂用量为3 %（质量分数，下同）时，拉伸强度提高了136 %；偶联剂KH550与 PLA和PBAT共价键偶联生成接枝聚合物，二者相容性得到提高；同时偶联剂与WF表面羟基发生缩聚反应有效的改善了其与PLA/PBAT的基体相容性，PLA/PBAT/WF复合材料的FDM的制件力学性能得到较大提升；复合材料的黏度随偶联剂含量的增加呈下降的趋势，含量为3 %时线材的综合打印性能及制品质量最佳。