Hartree-Fock解多重性的研究

本文利用推广的三能级可解模型对Hartree-Fock(HF)单粒位的自洽求解做了详细考察,指出求解过程中出现的多解性应当引起注意.此外,本文还讨论了HF解在力参数的某些区域发生突变的原因,它的稳定性以及它和两体相互作用强度的关系.     

PtCu二元金属催化剂抗CO中毒性能的理论研究

基于密度泛函第一性原理研究了M-graphene(M=Pt,Cu,PtCu;graphene:pristine,Stonewales,Single-vacancy graphene)催化剂的抗CO中毒能力.对于纯Pt和纯Cu吸附在石墨烯上时,Pt的吸附能力最强,吸附结构最稳定.当Pt中掺杂Cu后,PtCu二元金属催化剂在石墨烯上的吸附结构的稳定性进一步增强.通过对M-graphene-CO吸附结构的研究,发现以缺陷石墨烯为载体的金属催化剂的抗CO中毒能力优于以原始石墨烯为载体的同种金属催化剂,PtCu二元金属催化剂抗CO中毒能力明显好于纯Pt和纯Cu的抗毒性.因此,缺陷石墨烯载体以及掺杂Cu的PtCu二元金属催化剂,对于提高催化剂的稳定性和抗CO中毒能力起到了重要的作用.     

高功率激光器抗失调谐振腔的实验研究

为简化高功率激光器谐振腔结构,提高激光谐振腔的稳定性,增加基模体积,改善光束质量,提出了两种新型激光谐振腔结构,分别是带角隅反射镜的激光谐振腔和直角内圆锥面反射镜激光谐振腔。使用高功率脉冲CO2激光器,研究了这两种激光谐振腔的输出特性和腔镜失调的关系,并结合平凹稳定腔,对三种激光谐振腔的抗失调稳定性进行了对比。实验结果表明,随着全反镜或平面输出镜失调角的增加,角隅腔激光器的单脉冲输出能量下降速度小于直角内圆锥面全反镜腔。两种新型谐振腔全反镜的抗失调稳定性都超过平面输出镜。角隅全反镜谐振腔和直角内圆锥面全反镜谐振腔的抗失调稳定性均大大超过平凹稳定腔。     

Cu、Nb对Sanicro 25钢结构稳定性及力学性能影响的第一性原理研究

奥氏体耐热钢Sanicro 25由于其优异的组织稳定性和高温力学性能,有望用于630-650 ℃等级超超临界电站锅炉的关键材料如过热器和再热器中.Sanicro 25钢合金元素种类多,含量高,合金元素对其组织稳定性和力学性能的影响复杂,难以从实验过程直观分析,因此根据Sanicro 25钢的主要化学成分,以Fe-Cr-Ni体系为基础,利用第一性原理计算方法分析了以沉淀硬化作用为主的元素Cu、Nb对Sanicro 25钢结构稳定性、热力学稳定性和力学性能的影响.形成能、结合能、吉布斯自由能计算结果表明Cu、Nb在Sanicro 25钢中具有较好的结构稳定性,且在630-650 ℃使用温度下结构稳定性更好.通过分析弹性模量,发现Cu、Nb会降低Sanicro 25钢的强度、抗压缩能力、抗剪切应变能力和刚度.泊松比、B/G和派纳力计算结果表明Cu会降低Sanicro 25钢的塑性和延展性,而Nb会提高Sanicro 25钢的塑性和延展性.     

Mon(n=2-13)和MonC(n=1-12)团簇的几何结构和电子结构

结合遗传算法和CALYPSO软件，采用密度泛函理论，对Mo_n(n=2-13)及Mo_nC(n=1-12)团簇基态的几何结构与电子结构展开详细研究.通过计算其基态结构的平均键长、平均结合能、二阶差分能、分裂能和前线轨道能级，对基态结构的稳定性随总原子数变化的关系展开了研究.计算结果表明，Mo_n团簇基态结构的稳定性可通过掺杂单个C原子而提高.综合团簇的二阶差分能、分裂能可知，n=6,9时Mo_n团簇的稳定性较高，n=4,7,10时Mo_nC团簇的稳定性较高.     

氦氖激光在红霉素链霉菌和龟裂链霉菌灭活原生质体融合中的应用Ⅱ──融合子的分析鉴定

通过比较He－Ne激光和聚乙二醇（PEG）对红霉素链霉菌（s．erythreus简称SE）和龟裂链霉菌（S．rimosus简称SR）灭活原生质体的诱导融合，筛选得到几株红霉素产量与亲本相比有明显差异的融合子，通过对融合子酯酶同工酶谱、产抗能力及遗传稳定性分析，结果表明：融合子酯酶同工酶谱与亲本相比，酶带条纹数、迁移率等特征发生了显著的改变，表明其遗传物质发生了杂交重组，融合子产抗能力与亲本的相比，最多提高了28．04％，融合子具有良好的遗传稳定性．     

NiTi形状记忆合金马氏体相变的第一性原理研究

为了理解NiTi形状记忆合金马氏体相变的机理，基于密度泛函的第一性原理研究了温度和应力对电子结构的稳定性的影响.通过对态密度的分析，发现随着温度的降低和变形的增加，B2相的态密度升高，能级兼并性提高，从而导致结构的稳定性降低，促进相变的发生. 关键词： NiTi 电子结构 第一性原理计算 相变     

Nb原子链的结构稳定性和电子性质

使用基于密度泛函理论的第一性原理平面波赝势法，研究了Nb原子链的结构稳定性和电子结构性质.计算表明，Nb原子可以形成线性链，平面之字形，二聚化以及梯子形等一系列的一 维链式结构.结果也显示，其中之字形结构最为稳定，其他结构均为亚稳的.通过第一性原理 计算的电子结构和Jahn-Teller效应，讨论了这些结构的相对稳定性以及各链式结构的电子 能带、态密度和电荷密度等性质. 关键词： Nb原子链 结构稳定性 电子结构 从头计算     

近红外多普勒差分干涉仪稳定性结构研究

针对现有结构无法满足大尺寸差分干涉仪稳定性固定，以星载近红外差分干涉仪稳定性结构为研究目标，优化选择光学材料实现实体差分干涉仪的热补偿，提高了光学元件温度稳定性；以支撑结构的最大结构应力和光机粘接面处最大剪切应力小于许用应力为优化目标，建立数学模型，优化设计支撑结构参数，调节组件基频，提高了组件的力学稳定性。有限元分析支撑结构最大应力65.56 MPa，小于材料的抗拉强度，光机粘接面最大剪切应力3.4 MPa；环境温度变化5℃，分光棱镜面形RMS最大变化量1.671 nm，热应力带来的干涉图畸变可忽略。力学振动试验前后，光学测试干涉条纹频率（50个条纹数）未发生变化，差分干涉仪结构满足星载力学环境条件。该方法也适用于棱镜式干涉仪稳定性支撑结构。     

Cr含量对Ti-Nb-Cr合金抗腐蚀性影响的电子结构计算

许多实验报道中表明合金化元素Cr能够提高Ti基合金的抗腐蚀性.为了解Cr元素含量对Ti-Cr-Nb合金的影响,本文计算了不同Cr含量的Ti-Cr-Nb合金的内聚能、形成能、费米能级和态密度等参数.分析了Cr含量对合金的电子结构稳定性以及腐蚀性能的影响.结果表明:随着Cr含量的增加,体系内聚能升高,形成能增加,体系稳定性略有下降,且材料形成条件变得苛刻;费米能级明显降低,体系不易失去电子,抗腐蚀性能增强;体系金属键增强,失电子能力降低,抗腐蚀性能提高;态密度与差分电荷密度研究表明, Cr含量的增加使得体系金属键增强,表明体系抗腐蚀性的提高.从费米能级和态密度图中发现,当Cr含量约为18.75 at.%时,合金的耐腐蚀性最优.     

超声自冲铆复合连接成形性及力学行为研究

该文选用6061和2A12航空铝合金薄板材料,进行自冲铆接和超声自冲铆复合连接试验,基于拉伸-剪切和电子显微镜测试,研究超声自冲铆接成形性及力学行为。结果表明：超声自冲铆接头较自冲铆接头的内锁量提升了44.8%;其钉头高度下降了34.4%;超声自冲铆接头的静载强度提升了18.1%,缓冲吸震性能提升了17.5%;超声焊接致使自冲铆接头的铆钉颈部与上板接触区域、铆钉腿部与上板接触区域形成固相焊;超声焊接可有效提高自冲铆接头的稳定性。     

Physical and chemical characteristics of ultrasonically-prepared water-in-diesel fuel: Effects of ultrasonic horn position and water content

An ultrasonic technique was applied to preparation of two-phase water-in-oil (W/O) emulsified fuel of water/diesel oil/surfactant. In this study, an ultrasonic apparatus with a 28 kHz rod horn was used. The influence of the horn tip position during ultrasonic treatment, sonication time and water content (5 or 10 vol%) on the emulsion stability, viscosity, water droplet size and water surface area of emulsion fuels prepared by ultrasonication was investigated. The emulsion stability of ultrasonically-prepared fuel significantly depended on the horn tip position during ultrasonic irradiation. It was found that the change in the stability with the horn tip position was partly related to that in the ultrasonic power estimated by calorimetry. Emulsion stability, viscosity and sum of water droplets surface area increased and water droplet size decreased with an increase in sonication time, and they approached each limiting value in the longer time. The maximum values of the viscosity and water surface area increased with water content, while the limiting values of the emulsion stability and water droplet size were almost independent of water content. During ultrasonication of water/diesel oil mixture, the hydrogen and methane were identified and the cracking of hydrocarbon components in the diesel oil occurred. The combustion characteristics of ultrasonically-prepared emulsion fuel were studied and compared with those of diesel oil. The soot and NOx emissions during combustion of the emulsified fuel with higher water contents were significantly reduced compared with those during combustion of diesel oil.     

Degradation,isomerization and stabilization of three dicaffeoylquinic acids under ultrasonic treatment at different pH

Dicaffeoylquinic acids (diCQAs) are found in a variety of edible and medicinal plants with various biological activities. An important issue is the low stability of diCQAs during extraction and food processing, resulting in the degradation and transformation. This work used 3,5-diCQA as a representative to study the influence of different parameters in ultrasonic treatment on the stability of diCQAs, including solvent, temperature, treatment time, ultrasonic power, duty cycle, and probe immersion depth. The generation of free radicals and its influence were investigated during the treatment. The stability of three diCQAs (3,5-diCQA, 4,5-diCQA and 3,4-diCQA) under the certain ultrasonic condition at different pH conditions was evaluated and found to decrease with the increase of pH, further weakened by ultrasonic treatment. Ultrasound was found to accelerate the degradation and isomerization of diCQAs. Different diCQAs showed different pattern of degradation and isomerization. The stability of diCQAs could be improved by adding epigallocatechin gallate and vitamin C.     

Effect of multi-frequency ultrasound thawing on the structure and rheological properties of myofibrillar proteins from small yellow croaker

The influence of multi-frequency combined ultrasound thawing on primary, secondary, and tertiary structures, electrophoresis pattern, particle size distribution, zeta potential values, thermal stability, rheological behavior, and microstructure of small yellow croaker myofibrillar proteins (MPs) were studied. Four treatments were used for thawing small yellow croakers: flow water thawing (FWT), mono-frequency ultrasonic thawing (MUT), dual-frequency ultrasonic thawing (DUT), and tri-frequency ultrasonic thawing (TUT). Compared with fresh samples (FS), the MPs of the sample pretreated by DUT had non-significant effect on protein primary (including free amino groups and surface hydrophobicity), secondary, tertiary structures, electrophoresis pattern, and microstructure. MPs pretreated by DUT had less aggregation and degradation. Besides, DUT treatment increased the thermal stability of MPs. The ultrasound had significant effects on the rheological properties of MPs. Overall, DUT effectively minimized the changes in MPs structure and protected the protein thermal stability and rheological behavior during the thawing process.     

Effects of ultrasonic pretreatment of soybean protein isolate on the binding efficiency,structural changes,and bioavailability of a protein-luteolin nanodelivery system

The combination of protein and flavonoids can ameliorate the problems of poor solubility and stability of flavonoids in utilization. In this study, soybean protein isolate pretreated by ultrasonication was selected as the embedding wall material, which was combined with luteolin to form a soybean protein isolate-luteolin nanodelivery system. The complexation effect and structural changes of soybean protein isolate (SPI) and ultrasonic pretreatment (100 W, 200 W, 300 W, 400 W and 500 W) of soybean protein isolate with luteolin (LUT) were compared, as well as the changes in digestion characteristics and antioxidant activity in vitro. The results showed that proper ultrasonic pretreatment increased the encapsulation efficacy, loading amount and solubility to 89.72%, 2.51 μg/mg and 90.56%. Appropriate ultrasonic pretreatment could make the particle size and the absolute value of ζ-potential of SPI-LUT nanodelivery system decrease and increase respectively. The FTIR and fluorescence results show that appropriate ultrasonic pretreatment could reduce α-helix, β-sheet and random coil, increase β-turn, and enhance fluorescence quenching. The thermodynamic evaluation results indicate that the ΔG < 0, ΔH > 0 and ΔS > 0, so the interaction of LUT with the protein was spontaneous and mostly governed by hydrophobic interactions. The XRD results show that the LUT was amorphous and completely wrapped by SPI. The DSC results showed that ultrasonic pretreatment could improve the thermal stability of SPI-LUT nanodelivery system to 112.66 ± 1.69 °C. Digestion and antioxidant analysis showed that appropriate ultrasonic pretreatment increased the LUT release rate and DPPH clearance rate of SPI-LUT nanodelivery system to 89.40 % and 55.63 % respectively. This study is a preliminary source for the construction of an SPI nanodelivery system with ultrasound pretreatment and the deep processing and utilization of fat-soluble active substances.     

Applications of ultrasound in processing of liquid foods: A review

Ultrasonic processing of a variety of liquids, drinks and beverages has generated much interest with published literature papers increasing within this area in recent years. Benefits include enhanced emulsification with improved homogenization and fat globule size reduction being recorded. In dairy systems increased creaming rates are observed on sonication in a process known as fractionation. Whilst fruit juices exhibit retention or enhancement of quality parameters whilst increasing levels of bioactive compounds. Sterilization of liquids is a large feature of ultrasonic treatment with microbial activity of a range of fruit juices being monitored over time as increased stability and reduced spoilage is observed. Progress has also been made towards scale up of ultrasonic processes with several examples of batch and continuous processes being studied with reduced processing times and temperatures being quoted as a result of ultrasonic treatment. This short review covers the effect of sonication on liquids and beverages with a specific focus towards dairy and fruit juices and covers emulsification, fractionation, sterilization and some pilot scale initiatives.     

Ultrasound-enhanced extraction of lignin from bamboo (Neosinocalamus affinis): characterization of the ethanol-soluble fractions

Bamboo was submitted to ultrasound-assisted extraction in aqueous ethanol to evaluate the effect of ultrasonic irradiation on the dissolution of lignin. In this case, the dewaxed bamboo culms were subjected to ball milling for 48 h, and then were suspended in 95% ethanol followed by ultrasonic irradiations for varied times at 20 °C to obtain ethanol-soluble fractions. The structural and thermal properties of the ethanol-soluble fractions were comparatively investigated by chemical analysis including alkaline nitrobenzene oxidation, bound carbohydrate determination, FT-IR spectra, HSQC spectra, TG, and DTA. The results showed that the yields of the ethanol-soluble fractions were between 4.29% and 4.76% for the fractions prepared with ultrasonic irradiation time ranging from 5 to 55 min, as compared to 4.02% for the fraction prepared without ultrasonic irradiation. It was found that the lignin content of the fraction increased with the increase of the ultrasonic irradiation time. There was a slight increase of the molecular weight of the lignin with the increase of the ultrasonic irradiation time. Alkaline nitrobenzene oxidation coupled with HSQC analysis indicated that the lignin in the fractions was mainly composed of G S H type units as well as minor amounts of ferulic acids. In addition, the fraction prepared with ultrasonic irradiation exhibited a slightly higher thermal stability as compared to the fraction prepared without ultrasonic irradiation.     

Improvement in properties of coal water slurry by combined use of new additive and ultrasonic irradiation

Coal water slurry (CWS) was prepared with a newly developed additive from naphthalene oil. The effects of ultrasonic irradiation on coal particle size distribution (PSD), adsorption behavior of additive in coal particles and the characteristics of CWS were investigated. Results showed that ultrasonic irradiation led to a higher proportion of fine coal in CWS and increased the saturated adsorption amount of additive in coal particles. In addition, the rheological behavior and static stability of CWS irradiated by ultrasonic wave were remarkably improved. The changes on viscosity of CWS containing 1% and 2% additive are qualitatively different with the increasing sonication time studied. The reason for the different effect of sonication time on CWS viscosity is presented in this study.     

超声C扫描用喷水系统设计及其检测稳定性*

摘要：本文针对列车车体复合材料构件检测用超声C扫设备喷水系统的检测稳定性问题开展研究。基于喷水式超声耦合检测原理,设计了一种喇叭段+直管段的喷嘴,以使水流形成变径约束的层流,从而缩短喷嘴长度。结合实验分析了工艺参数对检测性能的影响。结果表明：喷嘴结构、耦合水流速、射水距离及检测方式等因素均对超声耦合稳定性及检测性能产生影响。试验结果可为喷水式耦合超声C扫技术在车体构件检测中的实际应用提供参考。     

Effect of slit dual-frequency ultrasonic emulsification technology on the stability of walnut emulsions

A highly hygienic walnut emulsion beverage was prepared by using a slit dual-frequency emulsification technique. The optimal ultrasonic parameters were studied as a model system: the ultrasonic time of 50 min, the ultrasonic power density of 260 W/L, and a dual-frequency ultrasonic combination of 28/68 kHz. Walnut emulsion with an average mean volume diameter of 2.05 µm, a Zeta potential absolute value of 40 mV was obtained after ultrasonic treatment, and the emulsion stability could be maintained for more than 14 days without phase separation. At the lowest ultrasonic energy input, the vibrating emulsion could promote droplet aggregation. However, excessive energy input could result in sample overtreatment and reduced emulsion activity. The laser scanning confocal microscope (LSCM) and transmission electron microscope (TEM) confirmed that walnut emulsion processed by slit dual-frequency ultrasonic had pretty high stability. Therefore, the slit dual-frequency ultrasonic emulsification technique was found to be well suited for the preparation of complex and fine oil-in-water food emulsions.