A Quantum Chemical Study on Recognition of Nitro-phenols by Calix[n]arenes

A PM3 calculation in vacuum of the inclusion complexation ofo-, m-, p-nitro-phenol with calix[n]arenes is performedsuccessfully. The pathways for inclusion process are describedand the most probable structures of the 1:1 complex are soughtthrough a potential energy scan. The energy differences betweenthe inclusion complexes and the hosts, by calculation, show thatthe most stable complexation is calix[4]-p-nitro phenol andcalix[6]-m-nitro phenol.     

Relationship between the dynamic softening transition and wet sliding friction of elastomer compounds

For properly chosen elastomer compounds, thermorheological characterization is combined with an examination of the variation of the wet sliding friction with temperature. A conceptual argument leads to the assumption that the wet sliding friction should maximize at the energy dissipation peak associated with the dynamic softening transition at a characteristic frequency determined by the sliding speed and the effective smallest surface asperity scale. The dynamic softening transition is characterized with the peak in tan δ/G′ⁿ, where tan δ is the loss tangent, G′ is the elastic modulus, and n is a constant between 0 and 1. The William–Landel–Ferry transform is uncritically applied for extrapolating the position of the peak in tan δ/G′ⁿ at high frequencies. Even based on the criterion of tan δ, the results obtained on a concrete surface indicate that the effective smallest asperity scale is of order of 100 μm. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 2467–2478, 2004     

Baker＇s Yeast Mediated Reduction of Optically Active Diketone

Baker‘s yeast mediated reduction of optically active diketone is described. The two keto groups are efficiently differentiated and the ee value of the recovered material is considerably raised. It affords highly optically active key intermediates efficiently for the synthesis of natural polyhydroxylated agarofuran products.     

Normalization and Fermi–Coulomb and Coulomb hole sum rules for approximate wave functions

For approximate wave functions, we prove the theorem that there is a one‐to‐one correspondence between the constraints of normalization and of the Fermi–Coulomb and Coulomb hole charge sum rules at each electron position. This correspondence is surprising in light of the fact that normalization depends on the probability of finding an electron at some position. In contrast, the Fermi–Coulomb hole sum rule depends on the probability of two electrons staying apart because of correlations due to the Pauli exclusion principle and Coulomb repulsion, while the Coulomb hole sum rule depends on Coulomb repulsion. We demonstrate the theorem for the ground state of the He atom by the use of two different approximate wave functions that are functionals rather than functions. The first of these wave function functionals is constructed to satisfy the constraint of normalization, and the second that of the Coulomb hole sum rule for each electron position. Each is then shown to satisfy the other corresponding sum rule. The significance of the theorem for the construction of approximate “exchange‐correlation” and “correlation” energy functionals of density functional theory is also discussed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

浙江中部夏熟作物田主要杂草生态相似性的数量分析

应用七级目测法对浙江中部地区27个夏熟作物田样点的杂草进行了优势等级调查，将所得数据转换成重要值，以杂草在27个样点中的重要值为运算指标，应用主成分分析法和图论聚类中的最小生成树法，对24种杂草的生态学相似性进行了比较，指出了长期使用单一的除草剂导致农田杂草种群迅速更迭的原因：杂草对除草剂的敏感性差异及不同杂草间的生态学特性的差异。     

航空兵塔台辅助指挥系统通信分系统技术设计方案

文章详细描述了航空兵机场塔台辅助指挥系统之通信分系统设计的特点与功能、硬件结构、软件设计原则以及接口通信协议等问题。该分系统设计已在航空兵塔台辅助指挥系统研究中得到应用 ,并达到了良好的控制效果。     

相位差与q变形广义相干叠加态的压缩特性

对于q变形的非简谐振子广义相干态的叠加态β〉+eiφβeiδ〉,其量子涨落的可能高阶压缩阶数可以表示为k≠2πn/δ,这里n是整数.当δ=π时,压缩阶数不能是偶数即只能是奇数,这正是q变形非简谐振子广义奇偶相干态的结果.由此表明参数相位差δ对决定q变形的非简谐振子广义相干态叠加态的高阶压缩阶数起决定性作用.     

System dependence of the correlation function of IMFs in Ar + Sn at 35 MeV/u

The inclusive reduced velocity correlation functions of the intermediate mass fragments were measured in the reactions of ³⁶Ar + ^112,124Sn at 35 MeV/u. The anti-correlation is observed to be stronger in ³⁶Ar + ¹²⁴Sn system than that in ³⁶Ar + ¹¹²Sn. The difference of the correlation functions between the two reactions is mainly contributed by the particle pairs with high momenta. A three body Coulomb repulsive trajectory model is employed to calculate the emission time scale of the IMFs for the two systems. The time scale is 150 fm/c in ³⁶Ar + ¹¹²Sn and 120 fm/c in the ³⁶Ar + ¹²⁴Sn, respectively.     

养殖池塘沉积物的重金属分布及污染特征

浙江省淅西北地区淡水养殖池塘沉积物重金属调查研究表明，养殖池塘沉积物中7种重金属元素分布不均衡，差异也较大，除Hg和Cr元素外，其余重金属元素已大大超过土壤本底值．虽然其实测含量都未超出国家规定的标准值范围，但沉积物中重金属元素对养殖水环境、养殖品种存在的潜在污染与危害值得关注．污染指数评价显示，养殖池塘沉积物中主要污染物质为Cu和Cr，而Hg、Pb污染程度相对较轻．