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.     

Perturbative Power Counting,Lowest-Index Operators and Their Renormalization in Standard Model Effective Field Theory

We study two aspects of higher dimensional operators in standard model effective field theory.We first introduce a perturbative power counting rule for the entries in the anomalous dimension matrix of operators with equal mass dimension.The power counting is determined by the number of loops and the difference of the indices of the two operators involved,which in turn is defined by assuming that all terms in the standard model Lagrangian have an equal perturbative power.Then we show that the operators with the lowest index are unique at each mass dimension d,i.e.,(H~?H)~(d/2)for even d≥4,and(L~TεH)C(L~TεH)~T(H~?H)~((d-5)/2)for odd d≥5.Here H,L are the Higgs and lepton doublet,andε,C the antisymmetric matrix of rank two and the charge conjugation matrix,respectively.The renormalization group running of these operators can be studied separately from other operators of equal mass dimension at the leading order in power counting.We compute their anomalous dimensions at one loop for general d and find that they are enhanced quadratically in d due to combinatorics.We also make connections with classification of operators in terms of their holomorphic and anti-holomorphic weights.     

NIEDERKOORDINIERTE PHOSPHORVERBINDUNGEN, 701 1-METALLA-2,5-DIPHOSPHA PENTA-1,3-DIENE DURCH 1,4-ADDITION VON METALLCARBONYLCYCLOPENTADIENYLHYDRIDEN AN 1,4-DIPHOSPHABUTA-1,3-DIEN

Abstract

Reactions of carbonyl cyclopentadienyl hydrides from molybdenum and tungsten with 1,4-diphosphabuta-1,3-diene yield metalla-diphospha-pentadiene with a metal-phosphorus-double bond.

Metalla-diphosphapentadiene mit einer Metall-Phosphor-Doppelbindung werden durch Umsetzung von Carbonylcyclopentadienylhydriden des Molybdäns und Wolframs mit einem 1,4-Diphospha-buta-1,3-dien erhalten.     

9-Bromomethylacridine a Novel Fluorescent Labeling Reagent of Carboxylic Group for HPLC

Abstract

9-Bromomethylacridine (9-Br · Ma) gave blue fluorescent 9-acridinylmethyl (9-AM) esters by the reaction with carboxylic acids. The reactions were performed simply by mixing the 9-Br · Ma, tetraethylammonium carbonate (TEA C) and carboxylic acids in N,N-dimethylformamide at room temperature. The 9-AM derivatives of fifteen kinds of fatty acids were separated and detected with high performance liquid chromatography. By this method, fatty acids could be determined at levels down to either pmol order by fluorometry or 10 pmol order by UV method. After saponification, those in triacylglycerols were also determined. When four kinds of fatty acids were added to a butter, their recoveries were 92–101%. The coefficient of variation of myristate as a representative was 2.5% (42.8 pmol, n=6).     

Infrared asymptotic freedom of a hierarchical φ 3 6 lattice theory

For the weakly coupled lattice ₃ ⁶ theory in a hierarchical model approximation a nonperturbative renormalization group analysis in the spirit of Gawedzki and Kupiainen is performed to study the flow of the effective actions. We deduce a domain of attraction to the tricritical (Gaussian) fixed point. The two relevant coupling constants of the problem are controlled by analytic continuation to complex domains, tracing their images under the renormalization group iterations.     

群S4对称高维自治系统的Hopf分岔

研究群对称高维自治系统的Hopf分岔.利用Lyapunov-Schmidt方法得到分岔问题的约化映射,讨论约化映射的对称性和不变子空间,由此导出分岔方程,利用分岔方程不仅研究了Hopf分岔解的对称结构,而且得到了Hopf分岔产生的条件.     

P2-阶子群X-ss-半置换的有限群

设G是有限群,X是G的一个非空子集,子群H称为在G中X-ss-半置换,若H在G中有补充子群T,对于T的任意Sylowp-子群P,只要(p,|H|)=1,就存在x∈X使得HP^x=P^xH。通过对p²-阶子群的X-ss-半置换性研究,得到了p-幂零群的新判断。     

考虑处置效果的苯系物泄露应急方案生成方法

针对苯系物泄露次生突发环境事件的应急响应问题,研究了基于案例推理和处置效果的应急方案生成方法。首先,在计算案例相似度时,为避免历史案例不全产生的情景要素遗失,基于随机森林算法,结合专家知识构建了权重求解方法,采用案例检索方法得到相似案例集;然后,构建了应急处置效果评估指标体系,以全面评价相似案例对应的处置效果;进一步,考虑多专家评价可弥补决策者知识、经验等的不足,引入了自适应群共识调整算法,得到群体评价意见,通过集结相似度与处置效果,得到了方案的综合评价值并生成最优方案;最后,用算例说明了方法的可行性和有效性。     

Propagation of Light in an Ensemble of Tripod Level Atoms

We study the propagation of a quantum probe light in an ensemble of tripod level atoms when the atoms are coupled to two other classical control fields. First we calculate the dispersion properties, such as susceptibility and group velocity, of the probe light within such an atomic medium under the case of three-photon resonance via the dynamical algebra method of collective atomic excitations. Then we calculate the dispersion of the probe light in the case that two classical control fields have the different detunings to the relative atomic transitions. Our results show that in both cases the phenomenon of electromagnetically induced transparency can occur. Especially under the second case, we can find two transparency windows for the probe light.     

乳化液喷雾与微爆现象的激光全息实验研究

本文采用离轴高速多脉冲红宝石激光全息摄影仪研究高温高压环境中乳化液喷雾的雾化和蒸发过程,记录方式为象面全息方式,再现时分别采用激光和白光光源。实验发现:在适当的温度压力条件下,乳化液喷雾可以发生微爆现象,微爆呈团状,又称“团状微爆”,也称为“二次雾化”,微爆能量可以将众多的小液滴及液滴碎片抛出液束区,有效地改善液体与环境气体的混合过程,具有重要的理论意义和实用价值。