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本文选用密度泛函理论中的B3LYP杂化泛函,在B3LYP/6-311++G(d, p)水平下,优化了2-巯基-5-甲基苯并咪唑分子(MMBI)的结构,优化结果表明,2-巯基-5-甲苯并咪唑分子是一个近平面结构.通过频率计算,获得了2-巯基-5-甲基苯并咪唑分子(MMBI)的拉曼光谱,并和实验获得的拉曼光谱图进行了对比,实验和理论计算获得的拉曼光谱图基本上是一致的,表明本文选取的DFT理论计算方法是可靠的.结合VEDA4软件对2-巯基-5-甲基苯并咪唑分子的拉曼谱带简正振动模式进行了指认.此外,分析并讨论了2-巯基-5-甲基苯并咪唑分子(MMBI)前线轨道,HOMO和LUMO轨道能级差为4.51 eV,电子有从HOMO跃迁到LUMO的趋势.采用含时密度泛函理论(time dependent density functional theory, TDDFT)对2-巯基-5-甲基苯并咪唑分子(MMBI)的激发态进行了计算分析,计算结果表明乙醇溶剂中2-巯基-5-甲基苯并咪唑分子(MMBI)理论计算的吸收波长为226 nm, 288 nm.对研究2-巯基-5-甲基苯并咪唑分子的性质,提供了理论... 相似文献
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理想的石墨烯具有二维平面结构,其具有良好的机械性能、热导率、高电子迁移率和量子霍尔效应。本文以改进的Hummers法制得氧化石墨烯(Graphene Oxide),超声处理和水热法制备了氧化石墨烯(GO)负载量分别为1.0 wt%、1.5 wt%,2.0 wt%,2.5 wt%的TiO_2/GO复合材料,并通过XRD、TEM等表征手段观察了复合材料的晶相和结构,探讨光催化降解亚甲基蓝性能。结果表明:较之TiO_2,复合材料均具有更大的表面积、更好的亲水性和更强的光催化性能;反应浓度均为2 g·L~(-1)的复合材料,光催化降解10 ppm亚甲基蓝,氧化石墨烯负载量为1.5 wt%的TiO_2/GO复合材料,1 h光催化降解率可达86%,效果最佳。TiO_2/GO复合材料吸附容量大,稳定性良好,能够高效光催化降解偶氮型染料,有望在进一步改良性能后广泛应用于降解工业废水领域。 相似文献
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This paper deals with the consensus problem for heterogeneous multi-agent systems. Different from most existing consensus protocols, we consider the consensus seeking of two types of agents, namely, active agents and passive agents. The objective is to directly control the active agents such that the states of all the agents would achieve consensus. In order to obtain a computational approach, we subtly introduce an appropriate Markov chain to cast the heterogeneous systems into a unified framework. Such a framework is helpful for tackling the constraints from passive agents. Furthermore, a sufficient and necessary condition is established to guarantee the consensus in heterogeneous multi-agent systems. Finally, simulation results are provided to verify the theoretical analysis and the effectiveness of the proposed protocol. 相似文献
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Generation of minimally persistent circle formation for a multi-agent system 总被引:1,自引:0,他引:1 下载免费PDF全文
In this paper, two methods of generating minimally persistent circle formation are presented. The proposed methods adopt a leader-follower strategy and all followers are firstly motivated to move into the leader's interaction range. Based on the information about relative angle and relative distance, two numbering schemes are proposed to generate minimally persistent circle formation. Distributed control laws are also designed to maintain the desired relative distance between agents. The distinctive features of the proposed methods are as follows. First, only 2n - 3 unilateral communication links for n agents are needed during the circle formation process and thus the communication complexity can be reduced. In addition, the formation topology is kept fixed for the whole motion and achieves a self-stability property. Finally, each follower keeps a regualr interval with its neighbors and the formation converges to a uniform circle formation. Simulation results are also provided to demonstrate the effectiveness of the proposed methods. 相似文献
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As part of the design and machining of the RFQ accelerator in the Compact Pulsed Hadron Source (CPHS) project at Tsinghua University, the design process of the undercuts and dipole stabilizer rods is presented in this paper. In particular, the relationship between the inter-vane voltage slope and the local frequency of the undercut section is described quantitatively. With the identification of modes existing in the cavity, the specific parameters are optimized by the SUPERFISH and MAFIA codes. In addition, the water-cooling requirement of the dipole stabilizer rods is briefly discussed. 相似文献
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A dynamical Lie algebraic method has been applied to treating the quantum dynamics of dissociative adsorption of H_2 on a static flat metal surface. An LEPS potential energy surface has been used to describe the interaction of H_2 with Ni(100) surface. The dependence of the initial state-selected dissociation probability was obtained analytically on the initial kinetic energy and time. A comparison with other theoretical calculations and experiments is made. The results show that the method can be effectively used to describe the dynamics of reactive gas-surface scattering. 相似文献