Surface Modification Strategy for Enhanced NO2 Capture in Metal–Organic Frameworks

The interaction strength of nitrogen dioxide (NO₂) with a set of 43 functionalized benzene molecules was investigated by performing density functional theory (DFT) calculations. The functional groups under study were strategically selected as potential modifications of the organic linker of existing metal–organic frameworks (MOFs) in order to enhance their uptake of NO₂ molecules. Among the functional groups considered, the highest interaction energy with NO₂ (5.4 kcal/mol) was found for phenyl hydrogen sulfate (-OSO₃H) at the RI-DSD-BLYP/def2-TZVPP level of theory—an interaction almost three times larger than the corresponding binding energy for non-functionalized benzene (2.0 kcal/mol). The groups with the strongest NO₂ interactions (-OSO₃H, -PO₃H₂, -OPO₃H₂) were selected for functionalizing the linker of IRMOF-8 and investigating the trend in their NO₂ uptake capacities with grand canonical Monte Carlo (GCMC) simulations at ambient temperature for a wide pressure range. The predicted isotherms show a profound enhancement of the NO₂ uptake with the introduction of the strongly-binding functional groups in the framework, rendering them promising modification candidates for improving the NO₂ uptake performance not only in MOFs but also in various other porous materials.     

不同晶形纳米碳酸钙的制备及其表面改性研究进展

本文综述了不同晶形纳米碳酸钙的制备方法、纳米碳酸钙表面改性技术的研究现状以及表面改性方法,分析了目前纳米碳酸钙制备及表面改性技术存在的问题,并对其发展前景作了展望.     

Determining Nuclear Form factor for Detection of Dark Matter in Relativistic Mean Field Theory

In this work, we derive the nuclear form factor for the spin-independent collision between the WIMPs and nucleus in terms of the relativistic mean field (RMF) theory. Comparison with the traditional form factors which are commonly used in literature is given and it is found that our results are slightly above that of the 2PF model by 4% to 8%, but deviate from the Helm form factor by 15% to 25% for the whole recoil energy spectrum of 0 ∽ 100keV. Moreover, taking Xe and Ge as examples, we show the dependenceof the form factor on the recoil energy.     

用时滞和阶跃序列组合生成网格多涡卷蔡氏混沌吸引子

提出了在规范型蔡氏电路中生成两种不同类型网格多涡卷混沌吸引子的新方法.与现有文献报道仅构造同一类型非线性函数产生多涡卷混沌吸引子的主要差别在于,这种方法能在一个蔡氏电路中同时构造时滞序列和阶跃序列,并通过其不同的组合方式来扩展相空间中指标2的鞍焦平衡点,从而生成两种不同类型的网格多涡卷混沌吸引子.理论分析、数值模拟和电路实验结果证实了该方法的可行性. 关键词： 规范型蔡氏电路 网格多涡卷混沌吸引子 时滞序列和阶跃序列 电路实现     

张弦梁(桁架)结构的找形方法——分级卸载法

对张弦梁(桁架)结构的找形问题进行了深入研究,根据该类结构的受力特点,提出了分级卸载法。该方法无需假定结构零状态几何,而可以一次得到对应于初状态(即预应力态)几何的结构施工放样尺寸(即零状态几何),并通过分级加载对该方法的精度进行了检验。     

氮化硼纳米管阵列储氢的计算机模拟

采用巨正则蒙特卡罗方法模拟常温、中等压强下单壁氮化硼纳米管阵列的物理吸附储氢,重点研究压强、纳米管阵列的管径和管间距对单壁氮化硼纳米管阵列物理吸附储氢的影响.计算结果表明,氮化硼纳米管阵列的储氢性能明显优于碳纳米管阵列,在常温和中等压强下的物理吸附储氢量(质量百分数)可以达到和超过美国能源部提出的商业标准.并给出相应的理论解释.     

An Interacting Gauge Field Theoretic Model for Hodge Theory: Basic Canonical Brackets

We derive the basic canonical brackets amongst the creation and annihilation operators for a two （1 ＋ 1）- dimensional （2D） gauge field theoretic model of an interacting Hodge theory where a U（1） gauge field （Aμ） is coupled with the fermionic Dirac fields （ψ and ψ）. In this derivation, we exploit the spin-statistics theorem, normal ordering and the strength of the underlying six infinitesimal continuous symmetries （and the concept of their generators） that are present in the theory. We do not use the definition of the canonical conjugate momenta （corresponding to the basic fields of the theory） anywhere in our whole discussion. Thus, we conjecture that our present approach provides an alternative to the canonical method of quantization for a class of gauge field theories that are physical examples of Hodge theory where the continuous symmetries （and corresponding generators） provide the physical realizations of the de Rham cohomological operators of differential geometry at the algebraic level.     

国家类型学说在近代东亚的传播与重构

国家类型学说源于欧美,是关于如何系统地区分和比较不同国家形式的学问,19世纪中叶以降伴随着西学东渐的潮流输入东亚文明圈。相较于中国的进程缓慢和规模有限,明治日本迅速形成了一套内涵丰富的以辨析国体政体关系为主旨的国家类型知识体系。国体政体是否有别、如何区分的争论,虽直接导源于西方的国家形式、政府形式异同问题,但根本症结在于日本以天皇总揽统治权之“体”行立宪政治之“用”后面临君权与民权的纠缠。清季朝野各方从日本引进各类国体政体理论探索改制问题,同样因君权、民权取向的互歧而衍生出彼此互异的国体政体观念。辛亥革命后,因缘君权时代的结束和民主共和的兴起,日本的国体政体学说在中国日趋失去活力,而民初议会政治的破产和主权所有者“民”背后阶级问题的出现,预示着新兴革命力量必须提出真正符合中国新的政治形势和需求的国家类型理论。     

粗糙海面对高斯分布激光光束的反射模型推导

研究激光光束海面反射光强的方向分布特性对海上光电对抗等领域的工程实践具有重要意义.本文采用分形方法模拟粗糙海面,并在海面基准坐标系中建立起描述粗糙海面几何特征的数学方程,然后基于蒙特卡罗方法模拟高斯光束,依据几何光学原理在基准坐标系下推导了高斯光束的海面反射模型,采用该模型可以编程计算激光光束海面反射光强的方向分布.将模拟计算结果与实验结果进行了对比分析,结果表明该模型可以较好地反映激光光束海面反射光强的分布趋势,验证了模型的有效性.     

关于一个核含参数且-2齐次的Hilbert型不等式

通过估算权系数,建立一个核含2-参数且-2齐次的Hilbert型不等式及其等价式,并考虑了逆向不等式的情形．