GW/BSE级别下的非绝热动力学模拟揭示桥连化学键对调控酞菁锌-富勒烯给体-受体复合物激发态弛豫过程的重要作用

本文采用基于多体格林函数方法和Bethe-Salpeter方程(GW/BSE)的电子结构计算方法和非绝热动力学模拟研究了两种不同桥连化学键构型(5-6构型和6-6构型)的酞菁锌-富勒烯(ZnPc-C₆₀)给受体复合物的激发态性质及其弛豫过程. 对于6-6构型,ZnPc-C₆₀的最低激发态S₁态为光谱明态,即ZnPc的局域激发(LE)态,因此,6-6构型的ZnPc-C₆₀在光激发之后几乎不会发生电荷分离过程. 相比之下,5-6构型的ZnPc-C₆₀的S₁态是C₆₀的LE态,为光谱暗态,而作为光谱明态的ZnPc的LE态的能量更高. 而且,在ZnPc和C₆₀的LE态之间还存在若干电荷转移(CT)态. 因此,电荷转移会在从高能的ZnPc的LE态到低能的C₆₀的LE态的弛豫过程中发生. GW/BSE级别的非绝热动力学模拟结果进一步验证了电子结构计算的结论,并给出了相关过程的时间尺度：从ZnPc到C₆₀的超快激发态能量转移过程在前200 fs完成;随后发生的是由C₆₀到ZnPc的超快空穴转移过程. 本工作表明不同的桥连化学键模式(即5-6和6-6构型)可用于调节ZnPc-C₆₀给体-受体复合物的激发态性质及其光电性质. 与此同时,本工作证明了GW/BSE级别的非绝热动力学方法是探索非周期性给体-受体复合物、有机金属配合物、量子点、纳米团簇等复杂体系的光诱导动力学的可靠工具.     

二元体相分离模型的静态分歧

运用非线性分歧理论,研究二元体相分离模型的静态分歧,给出了一个与该模型线性问题第一特征值相关的临界值。当参数超过该临界值时,二元体相分离模型有静态分歧发生,此时相应的二元体有相分离现象发生。此外,提出影响二元体相分离现象发生的主要因素是晶格间距和二元体所在区域的形状。     

聚合物结构与其膜的气体渗透性

对聚合物结构与膜的气体渗透性之间的关系进行了简要综述，并就高性能分离膜材料应该具备的高分子链结构及聚集态结构作了进一步探讨。     

适用于挂飞投放试验的高可靠分离检测系统设计

挂飞投放试验在新型型号的研制过程中作为考核性试验项目应用的逐步广泛,分离检测作为挂飞试验的关键步骤,直接关系试验成败,因此对于分离系统提出了高可靠的要求,针对分离机构、拓扑逻辑设计及信号检测设备等方面开展了详细的设计,采取了双冗余等多种设计措施提升全系统的可靠性,设计结果可以吸收三度故障及部分四度故障,通过多次试验考核,表明该系统设计具有良好的可靠性。     

Extended Group Foliation Method and Functional Separation of Variables to Nonlinear Wave Equations

Generalized functional separation of variables to nonlinear evolution equations is studied in terms of the extended group foliation method, which is based on the Lie point symmetry method. The approach is applied to nonlinear wave equations with variable speed and external force. A complete classification for the wave equation which admits functional separable solutions is presented. Some known results can be recovered by this approach.     

Multi-linear Variable Separation Approach to Solve a (2+1)-Dimensional Generalization of Nonlinear Schrödinger System

By using a Bäcklund transformation and the multi-linear variable separation approach, we find a new general solution of a (2+1)-dimensional generalization of the nonlinear Schrödinger system. The new “universal” formula is defined, and then, rich coherent structures can be found by selecting corresponding functions appropriately.     

Review of proton conductors for hydrogen separation

There is a global push to develop a range of hydrogen technologies for timely adoption of the hydrogen economy. This is critical in view of the depleting oil reserves and looming transport fuel shortage, global warming, and increasing pollution. Molecular hydrogen (H₂) can be generated by a number of renewable and fossil-fuel-based resources. However, given the high cost of H₂ generation by renewable energy at this stage, fossil or carbon fuels are likely to meet the short- to medium-term demand for hydrogen. In view of this, effective technologies are required for the separation of H₂ from a gas feed (by-products of coal or bio-mass gasification plants, or gases from fossil fuel partial oxidation or reforming) consisting mainly of H₂ and CO₂ with small quantities of other gases such as CH₄, CO, H₂O, and traces of sulphur compounds. Several technologies are under development for hydrogen separation. One such technology is based on ion transport membranes, which conduct protons or both protons and electrons. Although these materials have been considered for other applications, such as gas sensors, fuel cells and water electrolysis, the interest in their use as gas separation membranes has developed only recently. In this paper, various classes of proton-conducting materials have been reviewed with specific emphasis on their potential use as H₂ separation membranes in the industrial processes of coal gasification, natural gas reforming, methanol reforming and the water–gas shift (WGS) reaction. Key material requirements for their use in these applications have been discussed.     

微珠析相微萃取-石墨炉原子吸收法测定岩石样品中痕量铬

采用二苯碳酰二肼为络合剂,正戊醇为萃取剂,乙醇为助溶剂,建立了微珠析相微萃取-石墨炉原子吸收法测定地质样品中痕量Cr的分析方法。实验详细探讨了微珠析相微萃取的析相条件、石墨炉原子吸收工作参数及共存离子的干扰,优化了体系萃取条件。实验结果表明：微珠析相微萃取既起到了分离富集的作用,在石墨炉升温程序中又起到了基体改进剂的作用;当萃取剂用量为0.2～1.5 mL时,使之与水完全互溶所需助溶剂体积约为水相体积的0.2～0.5倍;方法线性范围为0～10 μg·L-1,检出限为0.057 μg·L-1,相对标准偏差（RSD）为3.3%（c= 2.5 μg·L-1,n=11）;当萃取剂用量为1.5 mL、水相体积15 mL时,与直接溶液进样相比其灵敏度可提高10倍。所建立的方法用于地质标准参考物质AGV-2和G-2中Cr的测定,测定值与参考值具有较好的一致性。     

低温太阳热能与化学链燃烧相结合控制CO2分离动力系统

本文探索并提出控制CO2分离的低温太阳热能与清洁合成燃料甲醇-三氧化二铁化学链燃烧相结合的新颖能源动力系统。基于图象(?)分析方法,明确地指出甲醇化学链燃烧能量释放过程燃烧堋损失减小和低温太阳热能品位提升的机理。从能源有效利用和环境相容出发,研究和揭示化学链燃烧与太阳能有机整合共同减小CO2分离能耗的特性规律。相比不分离常规联合循环,新系统(?)效率提高约6．2个百分点;与分离CO2的联合循环相比,新系统媚效率提高约14．2个百分点。同时,低温太阳热能热转功效率可达到22．5％。     

Simple and universal method in designs of high-efficiency diffractive optical elements for spectrum separation and beam concentration

Diffractive optical elements(DOEs) with spectrum separation and beam concentration(SSBC) functions have important applications in solar cell systems. With the SSBC DOEs, the sunlight radiation is divided into several wave bands so as to be effectively absorbed by photovoltaic materials with different band gaps. A new method is proposed for designing high-efficiency SSBC DOEs, which is physically simple, numerically fast, and universally applicable. The SSBC DOEs are designed by the new design method, and their performances are analyzed by the Fresnel diffraction integral method.The new design method takes two advantages over the previous design method. Firstly, the optical focusing efficiency is heightened by up to 10%. Secondly, focal positions of all the designed wavelengths can be designated arbitrarily and independently. It is believed that the designed SSBC DOEs should have practical applications to solar cell systems.