Direct Henry reactions with modified calcium oxide as solid catalyst

Commercial CaO was modified simply with benzyl bromide. The modified CaO had good water resistance, and characterization by FTIR and TG revealed the modifier was chemically bonded to the CaO surface. Commercial CaO and CaO modified with benzyl bromide were investigated as catalysts for the Henry reaction between benzaldehyde and nitromethane. It was found that the catalytic activity of the modified CaO was greatly improved, with high conversion of benzaldehyde to the (E)-phenyl nitroolefin and 1-phenyl-2-nitroethanol, and with different selectivity from commercial CaO. The effect of modification and reaction conditions on yield, selectivity, and mechanism were studied thoroughly.     

Effects of clouds, sea surface temperature, and its diurnal variation on precipitation efficiency

The effects of clouds, sea surface temperature, and its diurnal variation on precipitation efficiency are investigated using grid-scale data from nine equilibrium sensitivity cloud-resolving model experiments driven without large-scale vertical velocity. The precipitation efficiencies are respectively defined in surface rainfall, cloud, and rain microphysical budgets. We mathematically and physically demonstrate the relationship between these precipitation efficiencies. The 2℃ increases in spatiotemporal invariant sea surface temperature (SST) from 27℃ to 29℃ and from 29℃ to 31℃, and the inclusion of diurnal SST difference 1℃ and the 1℃ increase in diurnal SST difference generate opposite changes in the precipitation efficiency by changing ice cloud-radiation interactions. The radiative and microphysical processes of ice clouds have opposite effects on the precipitation efficiency because of the rainfall increase associated with the reduction in the saturation mixing ratio caused by the exclusion of radiative effects and the decrease in rainfall related to the reduction in net condensation caused by the exclusion of deposition processes. The radiative effects of water clouds on the precipitation efficiency are statistically insensitive to the radiative effects of ice clouds.     

BRD96N光调制吸收增强现象的实验研究

通过光谱响应特性实验和记录／读出图像实验，研究了基因变异型细菌视紫红质（BR_D96N）分子膜对单色光的光调制特性.发现BR_D96N分子膜在550nm—600nm范围内对调制光有吸收增强的现象，且对此范围内不同波长的单色光其调制程度有差异.利用曲线拟和方法发现550nm—600nm吸收增强的变化过程分为快过程和慢过程，其对应的时间常数分别为30s和5min.利用强度调制器的吸收强度与图像灰度之间的关系，分析了560nm—600nm范围内出现图像反转的实验现象. 关键词： 细菌视紫红质D96N分子膜 光谱响应 吸收增强现象 图像反转现象     

多铁材料BaCoF$lt;sub$gt;4$lt;/sub$gt;电子结构的第一性原理研究

采用基于密度泛函理论的广义梯度近似方法和赝势平面波法,对多铁材料BaCoF₄的铁电反铁磁相和可能的顺电相的电子结构进行了第一性原理研究.研究表明,反铁磁态很可能有利于低温下的铁电稳定性,F的强负电性使得体系内原子间主要是离子键相互作用.Co离子与在bc面上的F（2）,F（3）离子间完全是离子键作用,而与F（4）间有较弱的共价作用,与F（1）间作用介于两者之间.铁电畸变主要来源于Ba离子与F（1）, F（2）, F（3）离子沿着c轴方向的相对位移,F（4）对铁电性的贡献最少.铁电相中F（2）, F（3）离子的能量低于中心对称相,最大位移贡献者F（1）的化学键性由弱共价作用到离子键的变化也是最大的,这均有利于体系的稳定. 关键词： 第一性原理 铁电性 铁电畸变 反铁磁性     

泊松逆高斯回归模型的贝叶斯统计推断

本文研究泊松逆高斯回归模型的贝叶斯统计推断.基于应用Gibbs抽样,Metropolis-Hastings算法以及Multiple-Try Metropolis算法等MCMC统计方法计算模型未知参数和潜变量的联合贝叶斯估计,并引入两个拟合优度统计量来评价提出的泊松逆高斯回归模型的合理性.若干模拟研究与一个实证分析说明方...     

XAFS和XRD研究高能球磨对Fe70Cu30合金结构的影响

利用XRD和XAFS方法研究机械合金化Fe₇₀Cu₃₀二元金属合金随球磨时间的结构变化.XRD结果表明，球磨2 h后，部分金属Fe与Cu生成Fe-Cu合金；球磨20h后，金属Fe与Cu已完全合金化生成Fe-Cu合金，并只在2θ=44°处出现一个宽化的弱衍射峰，认为是在球磨20h后的Fe₇₀Cu₃₀合金中共存着fcc和bcc结构的Fe-Cu合金相.XAFS结果进一步表明，在球磨的初始阶段(2h)，fcc结构的Cu颗粒的晶 关键词： XAFS XRD 70Cu₃₀合金')" href="#">Fe₇₀Cu₃₀合金 机械合金化     

多个侧向链对横向量子线传输性质的调制

利用递推格林函数方法，研究了与多个量子点间无相互作用的量子链相耦合的横向量子线的电子输运特性，发现量子链上格点的个数N_U与侧向无限或有限量子链个数N对横向量子线输运性质的不同调制规律.由计算可知，利用格林函数可以方便的对传输构型及传输链中的格点数进行调解，从而得到各种人为量子器件的输运性质. 关键词： 递推格林函数 无限链 有限链 电子输运     

带有非线性收获和妊娠时滞的微分代数捕食者-食饵系统的稳定性及Hopf分支

本文研究了一类同时带有非线性食饵收获和捕食者妊娠时滞的微分代数捕食者-食饵系统的稳定性及Hopf分支问题.利用了分支理论和稳定性理论,以捕食者妊娠时滞作为系统的分支参数,获得了所提出的新系统在正平衡点处系统稳定性的相关判据条件和Hopf分支的产生条件.推广了一般带有线性收获和时滞的微分代数捕食者-食饵系统的结论.     

Pico-second photoelectric characteristic in manganite oxide La0.67Ca0.33MnO3 films

Ultrafast photoelectric characteristic has been observed in La_0.67Ca_0.33MnO₃ films on tilted SrTiO₃ substrates. A pico-second (ps) open-circuit photovoltage of the perovskite manganese oxide films has been obtained when the films were irradiated by a 1.064μm laser pulse of 25 ps duration. The rise time and full width at half-maximum of the photovoltage pulse are ～300 ps and ～700 ps, respectively. The photovoltaic sensitivity was as large as ～500 mV/mJ.     

Hydrogen Bonding Character Between the Glycine and BF4-

在B3LYP/6-31+G^*水平上研究BF₄^-与甘氨酸间氢键作用特征,并在B3LYP/6-311++G^**水平上计算单点能. 对二聚物几何结构、能量、氢键成键特征进行分析. 分子中的原子拓扑分析表明氢键成键原子间存在(3,-1)关键点,电子密度和Laplacian量落在氢键范围内. 进一步对氢键形成导致H原子净电荷、偶极矩、能量及体积的改变进行系统分析.