碳纳米管/石墨烯复合结构的第一性原理计算

为了研究碳纳米管/石墨烯复合结构的电学性质,采用密度泛函理论(DFT)下的第一性原理,对四种T型复合结构进行了几何结构优化,分析了该复合结构的结合能,能带结构,电子态密度,Mulliken电荷分布及功函数.结果表明复合结构均表现出半导体性质,其稳定性及电子结构取决于碳纳米管类型和复合结构的连接方式,而且复合材料的功函数...     

一种考虑Wardrop均衡的行人流疏散模型

针对室内空间行人流的疏散问题,基于元胞自动机和Wardrop均衡原理提出了一种新的疏散模型。该模型首先基于位置吸引力、出口拥挤度、行人之间作用力和团队效应定义了行人移动概率的计算公式,并根据Wardrop均衡原理建立了疏散优化模型,同时对该优化模型进行求解。最后,利用实验平台进行仿真分析,深入研究了系统疏散时间、系统平均速度和行人流密度之间的关系。结果发现适当提高系统平均速度可以提高系统疏散效率,同时在不同行人流密度下,需要采取不同的疏散策略。     

一种低密度奇偶校验码矩阵的设计方法

提出一种以硬件实现的各种条件为约束设计准循环的低密度奇偶校验码的校验矩阵方法,以简化硬件结构,采用行列交换及寻找最大平均环提升译码性能的方法。设计码长为1200的校验矩阵,对该矩阵的译码电路进行RTL实现,采用SMIC0.13μm标准CMOS工艺综合实现660Mb/s吞吐率,面积为3.1mm2,以该方法设计的矩阵可用于实现低复杂度的LDPC译码电路。     

大口径光学系统的镜面视宁度检测

为了保证大口径光学镜面加工检测的质量和效率,提出了提高大口径光学系统镜面视宁度检测精度的方法。利用电子自准直仪以及平面镜确定波前斜率,推导了基于斜率信息与镜面视宁度之间的关系。为了提高测量精度,突破单台自准直仪精度限制,采用三台自准直仪进行互标校。为了进一步降低误差,使用六自由度平台支撑立方反射体,使精度提高至0.01″量级。另外,结合频响函数的相关理论,估计得到了六自由度平台在检测环境下所引入的误差。最后,引入标准化点源敏感性(PSSn)对结果进行评价,并开展了数值仿真实验。针对模拟镜面视宁度,分别计算两个方向的斜率功率谱以及原始波前功率谱,然后利用之前给出的功率谱与PSSn之间的关系得到了两个方向的PSSn均为0.999。该镜面视宁度测量方法可以在模拟望远镜实际工况下,完成对于系统主镜视宁度的定量预测。     

烟用香精调配稳定性的X质量控制图监控

为了监控二次调配烟用香精的稳定性,建立了采用检测相对密度、GC法测定各批次调配香精含水率、乙醇和丙二醇及某些特有成分含量的变化,并根据其X-质量控制图上、下控制限监控香精调配稳定性的方法。     

In situ Raman spectroscopic study towards the growth and excellent HER catalysis of Ni/Ni(OH)2 heterostructure

The electrochemical water splitting to produce H₂ in high efficiency with earth-abundant-metal catalysts remains a challenge. Here, we describe a simple “cyclic voltammetry + ageing” protocol at room temperature to activate Ni electrode (AC-Ni/NF) for hydrogen evolution reaction (HER), by which Ni/Ni(OH)₂ heterostructure is formed at the surface. In situ Raman spectroscopy reveals the gradual growth of Ni/Ni(OH)₂ heterostructure during the first 30 min of the aging treatment and combined with polarization measurements, it suggests a positive relation between the Ni/Ni(OH)₂ amount and HER performance of the electrode. The obtained AC-Ni/NF catalyst, with plentiful Ni–Ni(OH)₂ interfaces, exhibits remarkable performance towards HER, with the low overpotential of only 30 mV at a H₂-evolving current density of 10 mA/cm² and 153 mV at 100 mA/cm², as well as a small Tafel slope of 46.8 mV/dec in 1 M KOH electrolyte at ambient temperature. The excellent HER performance of the AC-Ni/NF could be maintained for at least 24 h without obvious decay. Ex situ experiments and in situ electrochemical-Raman spectroscopy along with density functional theory (DFT) calculations reveal that Ni/Ni(OH)₂ heterostructure, although partially reduced, can still persist during HER catalysis and it is the Ni–Ni(OH)₂ interface reducing the energy barrier of H1 adsorption thus promoting the HER performance.     

Carbon corrosion mechanism on nitrogen-doped carbon support — A density functional theory study

In this work, density functional theory (DFT) calculations were used to investigate the mechanism of carbon corrosion on nitrogen-doped carbon support. Free energy diagrams were generated based on three proposed reaction pathways to evaluate corrosion mechanisms. The most energetically preferred mechanism on nitrogen-doped carbon was determined. The results show that the step of water dissociation to form ^#OH was the rate-determining step for gra-G-1N (graphene doped with graphitic N) and pyrr-G-1N (graphene doped with pyrrolic N). As for graphene doped with pyridinic N, the step of C^#OC^#O formation was critical. It was found that the control of nitrogen concentration was necessary for precisely designing optimized carbon materials. Abundance of nitrogen moieties aggravated the carbon corrosion. When the high potential was applied, specific types of graphitic N and pyridinic N were found to be favorable carbon modifications to improve carbon corrosion resistance. Moreover, the solvent effect was also investigated. The results provide theoretical insights and design guidelines to improve corrosion resistance in carbon support through material modification by inhibiting the adsorption of surface oxides (OH, O, and OOH).     

高密度、低十六烷值柴油加氢改质生产优质清洁柴油工艺研究

以高密度、低十六烷值柴油为原料进行加氢改质研究,结果表明：在压力10.0-12.0 MPa、空速0.7-1.0 h-1、氢油比700-1 000及一定的温度条件下,柴油馏分质量收率较高,其十六烷值提高19.5-25.5个单位,密度大幅度降低,其它指标均有不同程度的改善,可作优质清洁柴油的调和组分。副产品石脑油馏分芳潜高,硫、氮含量低,是优质的重整原料。     

Predictions of phase stabilities,electronic structures and optical properties of potential superhard WB3

For better synthesis and use of WB₃ triborides surface coatings, structural, electronic and optical properties of hexagonal and trigonal hP4, hP8, hP16 and hR24-WB₃ triborides were predicted through the first-principles calculation. The formation enthalpies revealed that all of these WB₃ are energetically stable, and hR24-WB₃ is the best stable phase. Electronic properties showed that these WB₃ have strong B-B covalent bonds mixed with W-B covalent-ionic bonds. The calculated reflectivity that these WB₃ triborides can be used as optical shielding devices for FUV radiation. Moreover, Nd-YAG laser with wavelength of 1064?nm is available for synthetizing hP4, hP8 and hP16-WB₃ coatings, while the laser with wavelength of 532?nm is suitable for hR24-WB₃ coatings. The calculated static dielectric constants and refractive index indicated that the optical anisotropy for these WB₃ is in a sequence of hP8-WB₃ >?hP4-WB₃ >?hP16-WB₃ >?hR24-WB₃.     

比较不同来源钙剂对大鼠骨密度的影响

目的:研究纳米碳酸钙、微晶体羟磷灰钙、乳钙对大鼠骨密度和钙表观吸收率的影响。方法:SPF级4周龄雌性SD大鼠90只,随机分为9组,即纳米碳酸钙、微晶体羟磷灰钙、乳钙低、高剂量组和相应剂量碳酸钙对照组(低、高剂量组饲料钙含量分别为500mg/100g和1000mg/100g),以及低钙对照组(饲料钙含量为150mg/100g)。喂养13周,测钙表观吸收率、骨钙含量和骨密度。结果:不同钙剂组大鼠骨密度均明显高于低钙对照组(P0.05);不同钙剂低剂量组大鼠钙表观吸收率介于52.96%～68.16%之间,高剂量组吸收率介于41.78%～61.30%,均明显低于低钙对照组(P0.05)。结论:与低钙对照组相比,纳米碳酸钙、微晶体羟磷灰钙、乳钙均可明显改善大鼠的骨密度。