N—苄基—单氮杂—18—冠—6与稀土（Ⅲ）硝酸盐在无水乙睛溶液中配位反应的量热滴定

用量热滴定法测定了Ｎ—苄基—单氮杂—１８—冠—６与稀土（Ⅲ）硝酸盐（Ｌａ～Ｅｒ，Ｙｂ）在无水乙睛溶液中，２９８．１５Ｋ时配位作用的热力学性质。臂型１８—冠—６对稀土硝酸盐的配位能力从Ｃｃ￣（３＋）到Ｇｄ￣（３＋）依次升高，从Ｇｄ￣（３＋）到Ｔｂ￣（３＋）有所减小。冠醚的Ｎ—苄基取代使得１８员环对Ｇｄ￣（３＋）显示了较强的配位能力和配位选择性。从热力学的观点讨论了冠醚的空腔直径和阳离子半径等对配位稳定性的影响。     

冠醚与金属离子配位作用的扩环效应

在冠醚与阳离子配位作用的热力学性质研究中，含苯并冠醚与金属离子配伍作用的能力低于母体冠醚[1]．一般认为，这是由于苯环的吸电子效应降低了邻近二个供电氧原子的电荷密度所致，而很少注意引入亚甲基降低苯环的吸电子效应对冠醚配伍作用的影响．我们近来的研究表明，在较阶队骨格冠醚分子中引入额外的亚甲基，与母体冠醚相比，对于键和钠离子具有高度的选择性．这对于设计和合成具有高选择性的功能冠醚，可作为一个较有力的。具［2-4］．为了进一步探索在给定供电氧原子的情况下，冠醚的扩环效应，我们研究了含二苯并冠醚（化合物I-m）…     

碳酸钙形成过程中重金属离子的配分问题研究（2）：研究进展和 …

本文为”碳酸钙形成过程中重金属离子的配分问题研究“的第二部分。上文介绍了配分问题的理论基础、实验方法和重金属离子的 发特征。本文则介绍配分问题的理论机制。作者综述了有关重金属离子在方解石晶面上选择吸附的最新实验；介绍了的子力显微镜观察晶面上单分子台阶分布的研究结果；评述了研究重金属离子酚问题的理论机制；了两阶段理论模型，多重表面座模型，表面薄模型和化学吸附层模型的应用；提出了深入开展杂质分凝理论研     

Cr/Cr2O3多层薄膜的制备、力学及摩擦学性能研究

为了提高Cr2O3陶瓷薄膜的韧性及摩擦学性能,设计制备了Cr/Cr2O3软硬交替的多层薄膜,通过复配韧性层提高Cr2O3陶瓷薄膜的韧性及摩擦学性能,同时研究了调制周期对Cr/Cr2O3薄膜力学性能及摩擦学性能的影响.研究结果表明多层薄膜的韧性和第一临界载荷随调制周期的减小而增大,而其硬度随调制周期的减小而降低.调制周期为1 075 nm的薄膜表现出了最好的综合性能,即薄膜具有较好的膜基结合强度、较高的韧性和硬度,同时薄膜具有最好的抗磨损性能.     

高温氧化处理前后Inconel 718高温合金摩擦学性能的探究

为了研究高温氧化处理前后Inconel 718高温合金摩擦学性能的差异,对Inconel 718高温合金在1 000℃大气环境下进行高温热处理,并进行25~800℃宽温域摩擦试验.利用扫描电子显微镜、三维轮廓仪、X射线衍射仪对Inconel 718高温合金的表面形貌、磨痕形貌、物相组成和结构进行分析.Inconel 718高温合金经热处理后物相组成发生了明显变化,晶化程度提高.在表面形成了类网状凸起结构,其组成主要为Cr_2Ti_7O_(17)和Cr_2O_3混合相,这是由于高温热处理使Inconel 718高温合金的Ti和Cr元素沿晶界发生了扩散,至表面后与大气中的氧反应,生成Cr_2Ti_7O_(17)和Cr_2O_3混合相.高温氧化后的Inconel 718高温合金摩擦系数和磨损率与未处理时相比有所降低,磨痕形貌有了明显变化,将这种变化归功于类网状凸起结构的减摩抗磨作用和其组成相中Cr_2Ti_7O_(17)的润滑作用.     

SAD phasing by OASIS at different resolutions down to 0.30 nm and below

Single-wavelength anomalous diffraction （SAD） phasing is increasingly important in solving de novo protein structures. Direct methods have been proved very efficient in SAD phasing. This paper aims at probing the low-resolution limit of direct-method SAD phasing. Two known proteins TT0570 and Tom70p were used as test samples. Sulfur-SAD data of the protein TT0570 were collected with conventional Cu-Kα source at 0.18 nm resolution. Its truncated subsets respectively at 0.21, 0.30, 0.35 and 0.40 nm resolutions were used in the test. TT0570 Cu-Kα sulfur-SAD data have an expected Bijvoet ratio 〈 ｜△F｜ 〉 / 〈 F 〉 ～ 0.55%. In the 0.21 nm case, a single run of OASIS-DM-ARP/wARP led automatically to a model containing 1178 of the total 1206 residues all docked into the sequence. In 0.30 and 0.35 nm cases, SAD phasing by OASIS-DM led to traceable electron density maps. In the 0.40 nm case, SAD phasing by OASIS-DM resulted in a degraded electron density map, which may be difficult to trace but still contains useful secondary-structure information. Test on real 0.33 nm selenium-SAD data of the protein Tom70p showed that even automatic model building was not successful, the combination of manual tracing and direct-method fragment extension was capable of significantly improving the electron-density map. This provides the possibility of effectively improving the manually built model before structure refinement is performed.     

A New Dopant of NaN3 for High-Concentration-Nitrogen Diamond Synthesized by HPHT

Nitrogen is successfully doped in diamond by adding sodium azide （NaN3 ） as the source of nitrogen to the graphite and iron powders. The diamond crystals with high nitrogen concentration, 1000-2200ppm, which contain the same concentrations of nitrogen with natural diamond, have been synthesized by using the system of iron-carbon- additive NAN3. The nitrogen concentrations in diamond increase with the increasing content of NAN3. When the content of NaN3 is increased to 0.7-1.3 wt. %, the nitrogen concentration in the diamond almost remains in a nitrogen concentration range from 1250ppm to 2200ppm, which is the highest value and several times higher than that in the diamond synthesized by a conventional method without additive NaN3 under high pressure and high temperature （HPHT） conditions.     

Vacuum current-carrying tribological behavior of MoS2-Ti films with different conductivities

Current-carrying sliding is widely applied in aerospace equipment, but it is limited by the poor lubricity of the present materials and the unclear tribological mechanism. This study demonstrated the potential of MoS₂-based materials with excellent lubricity as space sliding electrical contact materials by doping Ti to improve its conductivity. The tribological behavior of MoS₂-Ti films under current-carrying sliding in vacuum was studied by establishing a simulation evaluating device. Moreover, the noncurrent-carrying sliding and static current-carrying experiments in vacuum were carried out for comparison to understand the tribological mechanism. In addition to mechanical wear, the current-induced arc erosion and thermal effect take important roles in accelerating the wear. Arc erosion is caused by the accumulation of electric charge, which is related to the conductivity of the film. While the current-thermal effect softens the film, causing strong adhesive wear, and good conductivity and the large contact area are beneficial for minimizing the thermal effect. So the moderate hardness and good conductivity of MoS₂-Ti film contribute to its excellent current-carrying tribological behavior in vacuum, showing a significant advantage compared with the traditional ones.     

发挥核心概念“平衡常数”教学功能的化学平衡复习教学的研究

结合化学平衡复习课的教学现状,分析了化学平衡复习教学的定位和学生的已有认识,阐明了平衡常数是化学平衡复习教学中的核心概念,具有促进平衡知识结构化和解决分析平衡问题思路方法的功能。还进行了发挥核心概念"平衡常数"教学功能的化学平衡复习的教学设计和实践研究,取得了较好的教学效果,探讨了有效的教学策略。     

含氢碳膜的生长机制: 分子动力学模拟研究低能量CH基团的作用

探索等离子增强化学气相沉积(PECVD)技术中含氢碳膜的生长机理, 制备出常态超润滑含氢碳膜是表面工程技术领域的目标之一. 基于REBO势函数, 采用分子动力学模拟方法, 通过对比研究CH基团在清洁金刚石和吸氢金刚石表面的沉积行为, 发现低能量CH基团在清洁金刚石(111)面上的吸附效率大于98%, 而在吸氢金刚石(111)面上的吸附效率低于1%. 结果表明PECVD法制备含氢碳膜时, 低能量CH基团对薄膜生长的贡献主要来自于其在表面非饱和C位置的选择性吸附.