Langmuir-Schaefer Film Investigation and Density Functional Theory Band Gap Calculations of Calix[n]arene-Para-Aminobenzoic Acid for Drug Nanosensor Application

Calix[n]arenes was utilized to detect PABA,the primary sunscreen component.This study investigates the interaction of calix[4]arene(C4),calix[6]arene(C6),and PABA using the Langmuir method and first-principle density functional theory(DFT).Using the Langmuir-Schaefer(LS)technique,an ultrathin film composed of calix[n]arenes and their complexes with PABA was deposited on various substrates.Based on the Langmuir study,the PABA molecule was bonded to the lower rims of both C4 and C6 with the host-guest ratio of 1:1.All of the LS films formed were then characterized by ultravioletvisible spectroscopy(UV-Vis),Fourier-transform infrared spectroscopy(FTIR)and carbon,hydrogen,nitrogen,sulfur elemental analyzer(CHNS).The band gap reduction obtained in the DFT study denotes the charge transfer interaction with promising reactivity between the calix[n]arenes and PABA.The sensing of PABA by C4 and C6 is successful based on the formation of bonding between them due to the hosts’effective trapping capacity.The outcomes of this study could be applied to drug delivery systems for future pharmaceutical and medical applications.

Study on the interannual variability of the Kerama Gap transport and its relation to the Kuroshio/Ryukyu Current system

An analysis of a 68-year monthly hindcast output from an eddy-resolving ocean general circulation model reveals the relationship between the interannual variability of the Kerama Gap transport(KGT)and the Kuroshio/Ryukyu Current system.The study found a significant difference in the interannual variability of the upstream and downstream transports of the East China Sea-(ECS-)Kuroshio and the Ryukyu Current.The interannual variability of the KGT was found to be of paramount importance in causing the differences between the upstream and downstream ECS-Kuroshio.Additionally,it contributed approximately 37%to the variability of the Ryukyu Current.The interannual variability of the KGT was well described by a two-layer rotating hydraulic theory.It was dominated by its subsurface-intensified flow core,and the upper layer transport made a weaker negative contribution to the total KGT.The subsurface flow core was found to be mainly driven by the subsurface pressure head across the Kerama Gap,and the pressure head was further dominated by the subsurface density anomalies on the Pacific side.These density anomalies could be traced back to the eastern open ocean,and their propagation speed was estimated to be about 7.4 km/d,which is consistent with the speed of the local first-order baroclinic Rossby wave.When the negative(positive)density anomaly signal reached the southern region of the Kerama Gap,it triggered the increase(decrease)of the KGT towards the Pacific side and the formation of an anticyclonic(cyclonic)vortex by baroclinic adjustment.Meanwhile,there is an increase(decrease)in the upstream transport of the entire Kuroshio/Ryukyu Current system and an offshore flow that decreases(increases)the downstream Ryukyu Current.

Study the Structural, Electronic, Optical Properties of CZTS Compound after Doping Ba at Zn Site and Si at Sn Site Using Density Functional Theory (DFT)

The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice parameters remained the same, that is tetragonal crystal structure for 0% and 100% doping concentration. The electronic band gap of Cu2Zn1−xBaxSn1−ySiyS4 compounds has been gradually increased for continuous increment of doping concentration where the highest electronic band gap is 1.117 eV for Cu2BaSiS4 structure. Moreover, the band gap changes from direct to indirect band gap with the increase of doping concentration in the parent compound. The absorption coefficient has been found to be high (> 104 cm−1) in UV-region for all the doping concentration which makes the studied compound as a potential candidate of absorber layer in the UV detector. The theoretical study of the effect of double doping in the CZTS compound is very interesting for improving the quality of it and it would be a reference for the theoretical and experimental researchers.

基于Info-Gap决策的结构抗震稳健性优化设计

针对结构抗震设计中存在严重不确定性问题,基于Info-Gap理论建立一种考虑地震设计谱参数不确定的结构抗震稳健性优化设计方法.该设计方法采用Info-Gap模型来描述地震设计谱中反映地面运动强度的水平地震影响系数最大值αmax和场地特征周期Tg的不确定,通过嵌套优化使结构设计满足结构的临界性能要求的同时实现最大化不确定的稳健性.通过对一个6层3跨的钢框架的抗震稳健性优化设计验证分析表明:这种基于满足性能的结构抗震设计需在满足结构性能需求和提高不确定稳健性之间进行权衡取舍;同时也证实该方法为在不易得到不确定性因素足够信息情况下的基于性能结构抗震可靠性设计提供了一条新思路.

基于Info-Gap理论的基桩下伏岩溶顶板稳定性的主动分析方法

针对因不能获得足够数据信息量而无法准确描述不确定参量的分布形态问题,引入Information-Gap(简称为Info-Gap)理论,首先,通过对不确定参量的不确定性程度度量方法和满足预定功能的不确定参量的允许不确定性程度变化幅度确定方法的研究,建立基桩下伏岩溶顶板稳定性的不确定性分析的稳健可靠度分析模型;然后,基于现有岩溶顶板安全系数在不同失稳模式下的极限平衡分析方法,建立基桩下伏岩溶顶板功能输出响应模型,并在此基础上,基于区间组合分析法,建立基桩下伏岩溶顶板稳定性的稳健可靠度指标确定方法,从而提出基于Info-Gap理论的基桩下伏岩溶顶板稳定性的不确定性分析新方法。该方法对数据信息量要求低,无需掌握不确定参量的分布形态,是对现有相关理论与方法的补充与完善;而且,由于该方法将不确定参量区分为设计变量和设计参数,实现基桩下伏岩溶顶板稳定性在不同设计变量下不确定设计参数的允许不确定性程度的动态分析,因而,使该新方法既具有被动应对功能,又具有主动处置功能。最后,通过工程实例分析,表明所提方法的可行性与合理性。

Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory

The phase transition of gallium phosphide （GAP） from zinc-blende （ZB） to a rocksalt （RS） structure is investigated by the plane-wave pseudopotential density functional theory （DFT）. Lattice constant a0, elastic constants cij, bulk modulus B0 and the pressure derivative of bulk modulus B0 are calculated. The results are in good agreement with numerous experimental and theoretical data. From the usual condition of equal enthalpies, the phase transition from the ZB to the RS structure occurs at 21.9 GPa, which is close to the experimental value of 22.0 GPa. The elastic properties of GaP with the ZB structure in a pressure range from 0 GPa to 21.9 GPa and those of the RS structure in a pressure range of pressures from 21.9 GPa to 40 GPa are obtained. According to the quasi-harmonic Debye model, in which the phononic effects are considered, the normalized volume V/Vo, the Debye temperature 8, the heat capacity Cv and the thermal expansion coefficient a are also discussed in a pressure range from 0 CPa to 40 GPa and a temperature range from 0 K to 1500 K.

Dynamic development model for long gap discharge streamer-leader system based on fractal theory

Establishing a long air gap discharge model considering the streamer-leader transition and randomness of the discharge path is of great signiflcance to improve the accuracy of discharge characteristic prediction and optimize external insulation design.Based on fractal theory and thermal ionization theory of streamer-leader transition,this work establishes a dynamic development model for the long air gap discharge streamer-leader system,which includes streamer inception,streamer development,leader inception,development of streamer-leader system and flnal jump.The positive discharge process of a 3 m rod plate is simulated to obtain the fractal distribution of the discharge path and the law of leader development for comparison with the discharge test results.The results show that the simulation model is similar to test results in the development characteristics of leader path distribution,each stage time and leader velocity.Finally,a simulation calculation of a 50%breakdown voltage of the rod-plate gap and ball-plate gap is carried out,with results fairly consistent with test data,proving the effectiveness and practicality of the model.

Boundary Hamiltonian Theory for Gapped Topological Orders

We report our systematic construction of the lattice Hamiltonian model of topological orders on open surfaces, with explicit boundary terms. We do this mainly for the Levin-Wen string-net model. The full Hamiltonian in our approach yields a topologically protected, gapped energy spectrum, with the corresponding wave functions robust under topology-preserving transformations of the lattice of the system. We explicitly present the wavefunctions of the ground states and boundary elementary excitations. The creation and hopping operators of boundary quasi-particles are constructed. It is found that given a bulk topological order, the gapped boundary conditions are classified by Frobenius algebras in its input data. Emergent topological properties of the ground states and boundary excitations are characterized by （bi-） modules over Frobenius algebras.

Translation Quality Assessment： Bridge the Gap between Theory and Practice

Translation Quality Assessment （TQA） is a central concern for both academic research and translation practice. Yet consensus on the issue has almost never been reached among theorists and practitioners. In this paper, a detailed comparison between academic and professional assessment has been made mainly in terms of text type, assessment criteria and models. It is believed that a ＂one size fits all＂ model across academy and industry is neither possible nor necessary. However, the gaps in between could be narrowed down by increasing communication and cooperation between theorists and practitioners, who are advised to turn their focus to translator＇s competence and evaluation process.

基于Info-Gap的重力式挡土墙的鲁棒性分析

由于岩土力学参数的变异性及其数据信息获取的有限性,致使现有重力式挡土墙稳定性的不确定性分析方法难以反映其真实的安全性能和失效水平。拟在现有重力式挡土墙稳定性分析方法中引入Information-Gap(Info-Gap)理论,通过分析不确定参量允许不确定性程度的变化幅值及其度量方法,建立重力式挡土墙稳定性的不确定性分析的鲁棒可靠度评价模型;基于重力式挡土墙功能输出响应模型,利用区间组合法确定相应的鲁棒可靠度指标,进而建立了基于Info-Gap理论的重力式挡土墙鲁棒性设计方法。为了验证所提出的鲁棒性分析方法的有效性和重要性,结合某工程实例加以说明。在鲁棒性设计方法和可靠性设计方法的基础上对该设计进行了比较研究。该方法为因缺乏足够数据样本和信息量的工程问题的不确定性分析提供了新的途径。

计及不确定性的风光抽蓄发电系统容量优化

风光等新能源的大规模利用是实现双碳目标的重要途径,其不确定性影响电力系统稳定运行和对新能源的消纳能力。对此,本文提出了一种计及不确定性的风光抽蓄联合发电系统容量优化配置方法。首先,采用不同的随机分布函数来描述风电、光伏发电的出力特性和负荷分布情况,建立了互补发电系统数学模型;其次,构建了基于信息间隙决策理论与熵权法的双层容量优化配置模型;最后,采用多元宇宙优化算法求解容量优化配置方案。算例结果表明,投资者可以根据投资意愿,对源荷不确定性采取不同的配置策略,所得的运行结果均能很好地满足不同运行模式和多种运行场景的要求;能有效地降低综合成本、提高新能源消纳能力,并且能保持抽蓄电站的长久运行。

绿色技术转移:内涵特征、理论框架及研究展望

绿色技术转移是绿色创新所产生的技术和知识发挥作用的关键环节,它对解决环境问题具有重要的意义。基于对绿色技术转移相关文献的梳理分析,总结了绿色技术转移的内涵特征、相关理论、影响因素及作用结果。研究发现:绿色技术转移的要素包含五个方面,可以采用专利、文本、问卷等方法对其进行测量;以往研究基于制度理论、技术差距理论等,探究了环境政策、财税政策、技术差距等对绿色技术转移的影响作用;绿色技术转移对绿色技术创新、经济绩效和环境绩效具有促进作用,绿色增长和竞争优势起到了中介作用,而吸收能力是影响绿色技术转移绩效作用的调节变量。未来研究除了继续探索绿色技术转移的测量和影响因素以外,也需要加深对绿色技术转移作用结果的内在机制研究。

基于信息间隙决策理论的含碳捕集−电转气综合能源系统优化调度

【目的】为科学统筹综合能源系统运行经济性、稳定性和低碳性优化目标,采用何种技术手段以提升能源转化效率,减少系统能源浪费和区域环境污染,是当下综合能源系统合理优化的主要问题。为此,提出一种基于场景生成与信息间隙决策理论的含碳捕集与封存(carbon capture and storage,CCS)—两段式电转气(power to gas,P2G)综合能源系统低碳优化策略。【方法】在技术层面,通过对电P2G两阶段精细化建模,提高氢能利用效率,建立热电联产(combined heating and power,CHP)-CCS-P2G耦合模型;在市场机制层面,引入阶梯型碳交易模型以降低系统中CO_(2)排放量。最终,基于信息间隙决策理论(IGDT)构建不同风险偏好下的优化调度模型。【结果】以典型综合能源系统进行算例分析,仿真结果表明所提模型可提高风光消纳率,实现系统低碳、经济、稳定运行。【结论】该优化策略可有效帮助决策者根据其风险偏好制定风险规避与风险追求策略下的调度方案,实现系统不确定性与经济性的平衡。

基于IGDT的含广义储能的独立直流微网日前优化调度

微电网的能量管理与优化调度作为构建新型电力系统的重要环节,提高其可再生能源的消纳水平、降低源荷不确定性风险以及优化系统运行成本具有重要意义。因此,文中提出一种基于信息间隙决策理论(information gap decision theory,IGDT)的含广义储能的独立直流微电网日前优化调度模型。首先,构建含超级电容的混合储能系统,以降低蓄电池运行成本,将具备虚拟储能特性的柔性负荷与混合储能相结合,形成广义储能,充分发挥微电网系统内灵活性资源特性;其次,考虑系统风光荷不确定性,引入IGDT模型,在确定性模型基础上建立风险规避策略下的鲁棒模型和风险投机策略下的机会模型,从2种决策角度追求降低风险与最大化收益;最后,基于算例仿真分析,证明该调度策略在降低微电网运行成本的基础上可量化不确定性因素对系统调度决策的影响,验证了模型的有效性和可参考性。

基于声子晶体的周期性基础机器振动波衰减性能分析

文章利用COMSOL多物理场程序计算不同参数周期性基础的衰减域特性,探讨周期性基础对机器振动波的衰减和阻隔作用。利用商业有限元ABAQUS软件建立周期性基础机器振动有限元模型,对不同厚度、材料的周期性基础模型进行频域分析,得到周期性基础的频散关系;通过时程分析研究周期性基础机器的动力响应和振动衰减效果。结果表明:当输入波的频率处于周期性基础频率带隙内时,可以有效地减小上部机器的动力响应;当输入波的主频处于周期性基础频率带隙外时,无法减小上部机器的动力响应;不同厚度和材料的周期性基础的带隙以及对于上部机器振动的减振效果不同。研究结果为周期性基础在工业厂房机器减振中的应用提供了新的思路和方法。

基于计划行为理论的环保服装购买意愿与行为差距的影响因素

本文旨在探讨消费者环保服装购买意愿与行为之间的差距。基于414名消费者的问卷调查数据,扩展了计划行为理论,在行为态度、主观规范及感知行为控制的基础上引入环境知识,并考察了感知审美风险和环保服装可得性的调节作用。结果表明,环境知识显著正向影响行为态度;主观规范和感知行为控制正向影响购买意愿;感知审美风险对购买意愿与行为的关系有负向调节作用,而环保服装可得性则有正向调节作用。这些发现为环保服装企业提供了策略参考,可提升环境知识、减少审美风险感知、提高产品可得性,以促进购买意愿向行为的转化,推动可持续时尚发展。

文旅融合背景下公共图书馆旅游信息服务质量的影响因素研究

文章基于信息生态理论和服务质量差距理论,在文旅融合背景下探究公共图书馆旅游信息服务质量的影响因素及路径关系,构建公共图书馆旅游信息服务质量影响因素理论模型,对公共图书馆旅游信息服务质量的影响因素及相互关系进行分析与评价。根据研究结果,文章从信息、信息人、信息技术、信息环境四个维度提出相应的对策建议,为提升公共图书馆旅游信息服务的高质量发展动能提供参考和借鉴。

基于信息差距决策理论的虚拟电厂报价策略

为进一步提升分布式能源的调节潜力,基于信息差距决策理论,将探讨虚拟电厂(virtual power plant,VPP)在参与需求响应(demand response,DR)策略时的竞价方式分为平衡型、保守型和进取型3种策略模型,并为每种策略设计鲁棒函数和机会函数,分别实现对不同类型决策的优化。同时,设置ε约束模型,考虑了碳排放和利润的权衡关系。采用IEEE 18节点系统作为仿真环境,验证了所提方法的优点和必要性。仿真结果表明,保守型VPP能够保证在未来价格落入最大鲁棒性区间时获得最小关键利润;进取型VPP能够从意外的价格波动中获益,并实现期望的利润。

考虑碳捕集与光热电站的综合能源系统优化调度

为高效处理综合能源系统IES(integrated energy system)中因热电供需矛盾导致的弃风及碳排放问题,构建了考虑碳捕集与封存CCS(carbon capture and storage)技术以及光热CSP(concentrating solar power)电站的优化调度模型。首先,利用CCS技术对热电联产CHP(combined heat and power)机组进行低碳化改造,建立碳捕集热电联产机组的数学模型;然后,在此基础上引入CSP电站,构成CSP-CHP-CCS协同框架,并建立含CSP-CHPCCS的IES低碳经济调度模型;接着,针对系统中的源、荷不确定性,采用信息间隙决策理论进行模拟分析,构建风险规避鲁棒模型;最后,通过算例仿真对比,验证了所提模型在促进新能源消纳和降低碳排放方面的有效性。

基于信息间隙决策理论的卡车式移动充电站协同调度策略

卡车式移动充电站(TMCS)由于具有良好的移动储能及调度灵活性已经引起国内外业界的高度关注,而其潜在的应用价值尚未得到充分挖掘。为此,提出一种基于信息间隙决策理论(IGDT)的TMCS协同优化调度策略,以协调其在为电动汽车充电服务和电网能量套利之间的协同运行。根据运营商对风险的偏好程度,分别建立鲁棒IGDT模型和机会IGDT模型,在不同风险态度下,探讨了电动汽车充电需求以及电网注入功率的不确定性对运营商优化调度方案的影响。算例分析表明,所提方法能够为考虑多重不确定因素的TMCS优化调度决策提供有效支撑,在兼顾充电服务质量的同时保障充电设施运营商的收益。