10B丰度变化对可溶硼浓度监测计算的影响分析

在机组运行过程中,硼表硼浓度与化学分析硼浓度会出现一定偏差,根据秦山第二核电厂几台机组的实际运行数据整理出该硼浓度偏差的具体数据,并通过对比对应时间内的10B丰度变化情况,分析10B丰度变化对该偏差的影响,得出该偏差主要是受10B变化的影响且在机组寿期中达到最大的结论,并针对该现象对机组运行提出建议。同时采用ORIENT对考虑了10B丰度变化的理论硼浓度进行计算,并通过与化学分析硼浓度的对比得出该计算结果是可靠的,由此可以更加准确地预测、跟踪计算堆芯硼浓度的变化。     

高压热处理石墨-六角氮化硼微晶混合物的结果分析

 为了进一步研究用球磨法制备B-C-N物质的规律性,在4.5~5.8 GPa压力、800~1 300 ℃温度条件下,对用球磨法获得的石墨-六角氮化硼微晶混合物进行高压热处理。热处理后产物的XRD、XPS及FT-IR测试表明：在4.5 GPa、800 ℃时,样品中出现部分hBN晶化现象,但石墨仍然保持微晶状态;当温度升到1 300 ℃时,样品中不仅存在晶化的hBN,而且出现一种类石墨结构的B-C-N三元化合物。与相关研究资料对比后认为：这一新化合物近似于BC₃N。压力增加到5.8 GPa而温度保持1 300 ℃时,结果变化不大。     

选相原位法合成立方氮化硼的关键影响因素

利用选相原位法在水溶液中成功制备出了立方氮化硼晶体，对反应条件进行了优化。结果表明，利用选相原位法合成立方氮化硼的最佳实验条件是：反应压力为10.0 MPa，在氯离子加入下利用混合氮源进行反应。在该条件下得到了纯相的立方氮化硼晶体。     

石墨-六角氮化硼微晶混合物与水高压反应产物分析

 利用球磨法制备石墨-六角氮化硼微晶混合物，并在6.1 GPa、800~1 500 ℃条件下与水进行高压反应，以便研究用水作触媒合成B-C-N三元化合物的可能性。通过对反应产物的XRD、XPS谱分析发现：高压下随着温度的升高，反应产物中出现再结晶石墨，其晶化程度逐渐提高；但没有出现再结晶六角氮化硼，也未出现立方氮化硼。在球磨不充分条件下，石墨-六角氮化硼混合物的XRD谱没有完全弥散，它们与水高压反应时，能观察到石墨与立方氮化硼分别结晶的现象，但都没有形成B-C-N晶化结构。     

Boryl (Hetero)aryne Precursors as Versatile Arylation Reagents: Synthesis through CH Activation and Orthogonal Reactivity

(Pinacolato)boryl ortho‐silyl(hetero)aryl triflates are presented as a new class of building blocks for arylation. They demonstrate unique versatility by delivering boronate or (hetero)aryne reactivity chemoselectively in a broad range of transformations. This approach enables the unprecedented postfunctionalization of fluoride‐activated (hetero)aryne precursors, for example, as substrates in transition‐metal catalysis, and offers valuable new possibilities for aryl boronate postfunctionalization without the use of specialized protecting groups.     

无自旋混杂的耦簇理论

本文用APCCSD(T)，自旋投影方法消除CCSD中的自旋混杂，自旋投影算符^P用自旋湮灭算符^As 1和^As 2的乘积近似表出，提高了计算精度。     

Boron‐Double‐Ring Sheet,Fullerene, and Nanotubes: Potential Hydrogen Storage Materials

Similar to carbon‐based graphene, fullerenes and carbon nanotubes, boron atoms can form sheets, fullerenes, and nanotubes. Here we investigate several of these novel boron structures all based on the boron double ring within the framework of density functional theory. The boron sheet is found to be metallic and flat in its ground state. The spherical boron cage containing 180 atoms is also stable and has I symmetry. Stable nanotubes are obtained by rolling up the boron sheet, and all are metallic. The hydrogen storage capacity of boron nanostructures is also explored, and it is found that Li‐decorated boron sheets and nanotubes are potential candidates for hydrogen storage. For Li‐decorated boron sheets, each Li atom can adsorb a maximum of 4 H₂ molecules with g_d=7.892 wt %. The hydrogen gravimetric density increases to g_d=12.309 wt % for the Li‐decorated (0,6) boron nanotube.     

Base‐Stabilized Boryl and Cationic Haloborylene Complexes of Iron

The synthesis of base‐stabilized boryl and borylene complexes is reported. An N‐heterocyclic carbene (NHC)‐stabilized iron–dihydroboryl complex was prepared by two different routes including methane liberation and salt elimination. A range of base‐stabilized iron–dichloroboryl complexes was prepared by addition of Lewis bases to boryl complexes. Base‐stabilized, cationic monochloroborylene complexes were synthesized from these boryl complexes by halide abstraction by using weakly coordinating anions.     

氢原子在Ti(0001)表面吸附的密度泛函理论研究

用密度泛函理论研究了氢原子的污染对于Ti(0001)表面结构的影响. 通过PAW总能计算研究了p(1×1)、p(1×2)、3^1/2×3^1/2R30[deg]和p(2×2)等几种氢原子覆盖度下的吸附结构, 以及在上述结构下Ti(0001)面fcc格点和hcp格点的氢原子吸附. 结果表明, 在p(1×1)-H、p(1×2)-H、3^1/2×3^1/2R30[deg]-H和p(2×2)-H几种H原子覆盖度下, 以p(1×1)-H结构的单个氢原子吸附能为最大. 在p(1×1)-H吸附结构下, 由于氢原子吸附导致的Ti(0001)表面Ti原子层收缩的理论计算数值分别为-2.85%(hcp吸附)和-4.31%(fcc吸附), 因此实际上最有可能的情况是两种吸附方式都有一定的几率. 而实验中观察到的所谓“清洁”Ti(0001)表面实际上是有少量氢原子污染的表面. 不同覆盖度和氢分压下, 氢原子吸附的污染对Ti(0001)表面结构有极大的影响, 其表面的各种特性都会随覆盖度的不同而产生相应的变化.