A density functional theory study on the adsorption of CO and O₂ on Cu-terminated Cu₂O（111） surface

The adsorptions of CO and O2 molecules individually on the stoichiometric Cu-terminated Cu2O(111) surface are investigated by first-principles calculations on the basis of the density functional theory.The calculated results indicate that the CO molecule preferably coordinates to the Cu2 site through its C atom with an adsorption energy of -1.69 eV,whereas the O2 molecule is most stably adsorbed in a tilt type with one O atom coordinating to the Cu2 site and the other O atom coordinating to the Cu1 site,and has an adsorption energy of -1.97 eV.From the analysis of density of states,it is observed that Cu 3d transfers electrons to 2π orbital of the CO molecule and the highest occupied 5σ orbital of the CO molecule transfers electrons to the substrate.The sharp band of Cu 4s is delocalized when compared to that before the CO molecule adsorption,and overlaps substantially with bands of the adsorbed CO molecule.There is a broadening of the 2π orbital of the O2 molecule because of its overlapping with the Cu 3d orbital,indicating that strong 3d-2π interactions are involved in the chemisorption of the O2 molecule on the surface.     

非球面检测中最佳入射球面波和最佳参考球面波的确定

为了能够对非球面光学元件面型进行高精度的干涉检测,提出了一种确定最佳入射球面波和最佳参考球面波的新方法。该方法通过计算分析入射球面波与非球面反射波干涉条纹密度,确定最佳入射球面波的波源位置;通过计算分析在干涉图记录平面CCD上干涉条纹的密度,确定非球面检测时参考球面波波源的最佳位置。应用该理论与方法,不仅可明确非球面检测时CCD等光路元件选型的具体策略,而且可用于指导非球面检测调试过程,并能够通过对干涉图的深入分析,获得更多被测非球面的信息。     

爆炸载荷作用下钢-混凝土-钢组合板的动态响应数值模拟

钢-混凝土组合结构的抗爆性能已成为防护工程和反恐防爆等领域的研究热点。以钢-混凝土-钢组合板为例,利用有限元软件ABAQUS对爆炸载荷作用(爆距为2.5~7.5 m,TNT炸药量为50~100 kg)下该结构的破坏形态和动力学性能进行了数值模拟。研究结果表明,组合板的破坏形态与炸药量和爆距有关。炸药量越大,爆距越小,组合板的破坏程度越明显。当TNT炸药量为100 kg、爆距为2.5 m时,组合板发生明显的翘曲,出现了塑性铰。钢板的存在有效地抑制了核心混凝土的剥落。在爆距相同的条件下,炸药量越大,组合板的变形越明显,跨中挠度和峰值速度也越大。当炸药量相同(100 kg)时,与爆距为7.5 m相比,爆距为5.0 m时组合板的跨中挠度为其1.53倍,爆距为2.5 m时组合板的跨中挠度为其5.01倍。     

热重分析法测定矿产品中的吸附水及烧失减量

采用热重分析法(TGA)测量矿产品中的吸附水及烧失减量,验证了方法的准确性及精密度。对多种矿产品样品采用TGA法和常规马弗炉加热法进行测量,对比结果表明,这两种方法没有显著性差异。TGA法具有方便快捷、准确可靠等优点,是矿产品吸附水及烧失减量检验的首选。     

新显色剂1-(6-羟基-2-嘌呤基)-3-[4-(苯基偶氮)苯基]-三氮烯的合成及与镉的显色反应

合成了新显色剂1 (6 羟基 2 嘌呤基) 3 [4 (苯基偶氮)苯基] 三氮烯(简称HPAPT),研究了它的性质及其与镉显色反应的条件。实验表明,试剂的分子式为C17H13N9,相对分子质量为359,熔点127～129℃,各级酸离解常数为pKa1=4.1,pKa2=7.2,pKa3=10 7。在pH9.0～11.0的Na2B4O7 NaOH缓冲介质中,试剂与镉形成2∶1的红色络合物,表观摩尔吸光系数为2 25×105L·mol-1·cm-1,镉质量浓度在0～0.6mg/L范围内符合比耳定律,在联合掩蔽剂的作用下,可不经分离直接测定环境水样和工业废水中微量镉。     

交联壳聚糖多孔微球对染料的吸附平衡及吸附动力学分析

研究了交联壳聚糖多孔微球对染料的吸附平衡规律,探讨了染料溶液在不同的初始浓度、pH值及不同吸附剂用量条件下吸附动力学规律及吸附动力学控制机理。结果表明,壳聚糖微球对染料的吸附规律可较好地符合Langmuir吸附等温式,吸附动力学模型可以用表观二级速率方程来描述。     

湍流预混火焰中的浮力效应

本文利用数值模拟研究了浮力对湍流预混V形火焰平均速度场的影响,发现浮力效应主要体现在远场区域,而在火焰刷附近非常有限;利用落塔和 OH-PLIF 方法在正常重力和微重力下观测了火焰皱褶,发现浮力压制火焰皱褶的程度与湍流强度密切相关。分析表明斜压机理是浮力影响火焰皱褶的重要原因。     

Modeling longevity risks using a principal component approach: A comparison with existing stochastic mortality models

This research proposes a mortality model with an age shift to project future mortality using principal component analysis (PCA). Comparisons of the proposed PCA model with the well-known models—the Lee-Carter model, the age-period-cohort model (Renshaw and Haberman, 2006), and the Cairns, Blake, and Dowd model—employ empirical studies of mortality data from six countries, two each from Asia, Europe, and North America. The mortality data come from the human mortality database and span the period 1970-2005. The proposed PCA model produces smaller prediction errors for almost all illustrated countries in its mean absolute percentage error. To demonstrate longevity risk in annuity pricing, we use the proposed PCA model to project future mortality rates and analyze the underestimated ratio of annuity price for whole life annuity and deferred whole life annuity product respectively. The effect of model risk on annuity pricing is also investigated by comparing the results from the proposed PCA model with those from the LC model. The findings can benefit actuaries in their efforts to deal with longevity risk in pricing and valuation.     

基于员工行为差异的元胞自动机演化模拟与机制设计

提出了企业员工的正行为、零行为和负行为概念,分析了员工中不同行为间的相互影响.对传统元胞自动机方法进行了改进,建立了基于员工传播性和保持性的元胞自动机模型,并对员工不同的初始比例、不同的行为传播性和保持性以及企业不同奖励和惩罚性政策下的员工行为演化进行了模拟,得到了一些合理和有益的结论,并对不同情形下的人员管理提供了针对性建议.     

带有非线性传染率的具有阶段结构的SI传染病模型

对带有非线性传染率的具有阶段结构的SI传染病模型进行了讨论,得到了传染病最终消除和成为地方病的条件.