我国水-能源-粮食耦合关系及影响因素

为缓解我国水、能源和粮食资源紧张问题，促进资源可持续利用，构建水-能源-粮食系统，利用耦合协调度模型对我国的30个省（自治区、直辖市）进行测算,并利用空间杜宾模型分析主要影响因素。结果表明：2003—2017年，我国能源、粮食评价[JP]指数高于水资源评价指数，系统综合评价指数逐年递增；大部分省份耦合协调度处于初级协调水平且呈现逐年上升的态势，个别省份耦合协调度濒临失调；耦合协调度空间自相关性较强，虽有明显波动，但是呈现逐年加强的态势；影响耦合协调度的主要因素有从业人口数、固定资产投资额、人均生产总值、人口总数、[JP]文盲人口占比、工业污染排放、城镇化。     

Matrix Manipulation of Directly-Synthesized PbS Quantum Dot Inks Enabled by Coordination Engineering

The direct-synthesis of conductive PbS quantum dot (QD) ink is facile, scalable, and low-cost, boosting the future commercialization of optoelectronics based on colloidal QDs. However, manipulating the QD matrix structures still is a challenge, which limits the corresponding QD solar cell performance. Here, for the first time a coordination-engineering strategy to finely adjust the matrix thickness around the QDs is presented, in which halogen salts are introduced into the reaction to convert the excessive insulating lead iodide into soluble iodoplumbate species. As a result, the obtained QD film exhibits shrunk insulating shells, leading to higher charge carrier transport and superior surface passivation compared to the control devices. A significantly improved power-conversion efficiency from 10.52% to 12.12% can be achieved after the matrix engineering. Therefore, the work shows high significance in promoting the practical application of directly synthesized PbS QD inks in large-area low-cost optoelectronic devices.     

载铜树脂处理高含盐氨氮废水的性能

针对高含盐氨氮废水，选择具有不同功能基团的树脂为载体，进行负载Cu2+改性制得载铜树脂并对其处理高含盐氨氮废水的性能进行研究。在筛选出最佳载铜树脂的基础上，研究pH及Na+浓度、树脂投加量、反应时间对载铜树脂处理高含盐氨氮废水效果的影响，通过对吸附氨氮前后的载铜树脂进行SEM和EDS表征分析并构建吸附动力学模型以进一步探究配位吸附的过程。结果表明，Cu2+可与螯合树脂D751稳定结合且在宽pH值下均表现出耐盐性和良好的氨氮吸附效果；在室温(25℃)、pH=11及Na+浓度4 g/L、树脂投加量8 g/L、反应时间60 min的条件下，D751载铜树脂对氨氮的去除率为34.8%。D751载铜树脂吸附氨氮后其表面出现明显的晶状结构物质，该物质可能为铜氨络合物。D751载铜树脂对高含盐氨氮的吸附符合准二级动力学模型。     

Materials Design of Solar Cell Absorbers Beyond Perovskites and Conventional Semiconductors via Combining Tetrahedral and Octahedral Coordination

Tetrahedral coordination structures, e.g. crystalline Si, GaAs, CdTe, and octahedral coordination structures, e.g. perovskites, represent two classes of successful crystal structures hitherto for solar cell absorbers. Here, via first‐principles calculations and crystal symmetry analysis, the two classes of semiconductors are shown exhibiting complementary properties in terms of bond covalency/ionicity, optical property, defect tolerance, and stability, which are correlated with their respective coordination number. Therefore, a spinel structure is proposed, which combines tetrahedral and octahedral coordination into a single crystal structure, as an alternative to perovskite and conventional semiconductors for potential photovoltaic applications. The case studies of a class of 105 spinel AB₂X₄ systems identify five spinel compounds HgAl₂Se₄, HgIn₂S₄, CdIn₂Se₄, HgSc₂S₄, and HgY₂S₄ as promising solar cell absorbers. In particular, HgAl₂Se₄ has suitable bandgap (1.36 eV by GW0 calculation), small direct–indirect bandgap difference (24 meV), appropriate carrier effective mass (m_e = 0.08 m₀, and m_h = 0.69 m₀), strong optical absorption, and high dynamic stability. This study suggests that crystal systems with mixed tetrahedral and octahedral coordination may open a viable route for emerging solar cell absorbers.     

SBS Thermoplastic Elastomer Based on Dynamic Metal-Ligand Bond: Structure,Mechanical Properties,and Shape Memory Behavior

A Cooper(II) (Cu²⁺)-nitrogen coordination-crosslinked network is designed in poly(styrene-co-butadiene-co-styrene) (SBS) to change commercial elastomers into advanced soft materials. Herein, ligand groups into SBS molecular chains by the 3,6-di(2-pyridyl)-1,2,4,5-tetrazine (DPT) click reaction are first introduced. The results from fourier transform infrared (FT-IR), 1H-nuclear magnetic resonance, and X-ray photoelectron spectroscopy (XPS) are verified the successful modification of SBS. The DPT-grafted SBS could then coordinate with copper sulfate (CuSO₄) to form a Cu²⁺-nitrogen bond, which is further characterized using FT-IR, XPS, atomic force microscope, scanning electron microscope, and geometric structure calculations. After modifying SBS to form an SBS-DPT/CuSO₄ composite (SBS-DPT2-Cu10), the tensile stress is improved from 11.43 to 23.25 MPa, while the elongation at break is remained almost unchanged, and the corresponding toughness is increased from 33.21 to 63.26 MJ m^–3. Moreover, the dynamic nature of the Cu²⁺-nitrogen coordination bonds enables the SBS-DPT/CuSO₄ composite to exhibit sustained thermoplastic performance and excellent shape memory behavior under an external thermal stimulus.     

First principles computational studies of spontaneous reduction reaction of Eu(III) in eutectic LiCl‐KCl molten salt

Using first principles calculations, we study fundamental mechanism of spontaneous reduction reaction of Eu³⁺ to Eu²⁺ in eutectic LiCl‐KCl molten salt. We decouple the reaction Gibbs free energy into enthalpy and entropy contributions by using rigorous thermodynamic formalism. Key structural features of the solvation shell are characterized by the radial distribution function and the coordination number. Compared with Eu²⁺, the Eu³⁺ ion has a more rigid framework of the solvation shells, corroborating its stronger electrostatic interaction with neighboring ligands of Cl^? ions and a more favorable state on the aspect of enthalpy. Computations on vibrational frequency, however, pose significant contribution of vibrational entropy to the reaction Gibbs free energy for the reduction. Vibration frequency of Eu²⁺ is smaller than that of Eu³⁺, driving a more positive change of the entropy in the reduction reaction. Furthermore, an Eu²⁺ diffuses more quickly than an Eu³⁺ in the LiCl‐KCl molten salt with switching mechanism of ligand Cl^? ions in the solvation shell. Our results propose that the spontaneity of the reduction reaction is driven by the entropic contribution by overcoming the penalty of the reaction enthalpy.     

pH调控合成U型配体介导的八核铀酰草酸网络

本工作报道了一种含新型八核铀酰(U8)团簇单元([(UO₂)₈O₄(μ₃-OH)₂(μ₂-OH)₂] ⁴⁺)的草酸铀酰配合物, 该化合物中, U型有机配体链可以增强铀酰之间的交联度, 具有稳定多核铀酰团簇的作用。通过与另外两种含单核和双核的铀酰配位化合物比较, 发现八核铀酰团簇单元的形成是一个pH调控的过程。理化性质分析显示, 荧光、红外、拉曼的信号峰都出现了不同程度的重叠和宽化, 表明八个铀酰离子具有较高的相似度, 这与此多核铀酰团簇的近平面分子构型密切相关。     

A General Strategy for Antimony-Based Alloy Nanocomposite Embedded in Swiss-Cheese-Like Nitrogen-Doped Porous Carbon for Energy Storage

Due to its suitable working voltage and high theoretical storage capacity, antimony is considered a promising negative electrode material for lithium-ion batteries (LIBs) and has attracted widespread attention. The volume effect during cycling, however, will cause the antimony anode to undergo a severe structural collapse and a rapid decrease in capacity. Here, a general in situ self-template-assisted strategy is proposed for the rational design and preparation of a series of M Sb (M = Ni, Co, or Fe) nanocomposites with M N C coordination, which are firmly anchored on Swiss-cheese-like nitrogen-doped porous carbon as anodes for LIBs. The large interface pore network structure, the introduction of heteroatoms, and the formation of strong metal N C bonds effectively enhance their electronic conductivity and structural integrity, and provide abundant interfacial lithium storage. The experimental results have proved the high rate performance and excellent cycling stability of antimony-based composite materials. Electrochemical kinetics studies have demonstrated that the increase in capacity during cycling is mainly controlled by the diffusion mechanism rather than the pseudocapacitance contribution. This facile strategy can provide a new pathway for low-cost and high-yield synthesis of Sb-based composites with high performance, and is expected to be applied in other energy-related fields such as sodium-/potassium-ion batteries or electrocatalysis.     

Multi-stage power source and grid coordination planning method considering grid uniformity

Given the increasing uncertainties in power supply and load, this paper proposes the concept of power source and grid coordination uniformity planning. In this approach, the standard deviation of the transmission line load rate is considered as the uniformity evaluation index for power source and grid planning. A multi-stage and multi-objective optimization model of the power source and grid expansion planning is established to minimize the comprehensive cost of the entire planning cycle. In this study, the improved particle swarm optimization algorithm and genetic algorithm are combined to solve the model, thus improving the efficiency and accuracy of the solution. The analysis of a simple IEEE Garver’s 6-node system shows that the model and solution method are effective and feasible. Moreover, they are suitable for the coordinated planning of the power source and grid under a diversified nature of power supply and load.     

Optimal configuration of cluster supply chains with augmented Lagrange coordination

Enterprises in an industrial cluster could dynamically alliance in the form of cluster supply chains to share inner-cluster resources and services, and respond to the ever-fluctuating customer demands in a cost-effective way. However, an effective and feasible method enabling such dynamic cluster supply chain configuration (CSCC) lags behind practice due to the conflict of interests. Researchers are designing All-in-One theoretic models to optimize CSCC with the assumed decision details of all enterprises, while in fact clustered enterprises are seeking effective decentralized decision mechanisms which protect their decision autonomy in the frequently re-configured CSC. A newly emerged multi-disciplinary optimization method, Augmented Lagrangian Coordination (ALC), which supports the open-structure collaboration with strict optimization convergence, is thoroughly investigated in this paper and applied to solve the conflict. Through a complete analysis of CSC’s configuration policies in typical stages, a generic CSCC model is proposed and then partitioned into an ALC-based decentralized decision model by the typical decision autonomy distribution in clusters. Clustered enterprises collaborate vertically and laterally along the ALC model through multi-dimensional couplings to achieve the overall consistency and optimality. Results have proved the effectiveness of ALC for CSCC problem. A set of sensitivity analysis is also conducted to find out the condition in which an order has to be fulfilled in a CSC and the most appropriate configuration.