Paramagnetic Properties and Moderately RapidConformational Dynamics in the Cobalt(II) Calix[4]arene Complex by NMR

¹H NMR measurements are reported for the CD₂Cl₂/CDCl₃ solutions of the Co(II) calix[4]arenetetraphosphineoxide complex (I). Temperature dependences of the ¹H NMR spectra of I have been analyzed using the line shape analysis, taking into account the temperature variation of paramagnetic chemical shifts, within the frame of the dynamic NMR method. Conformational dynamics of the 2:1 Co(II) calix[4]arene complexes was conditioned by the pinched cone ↔pinched cone interconversion of I (with activation Gibbs energy ΔG^≠(298K) = 40 ± 3 kJ/mol. Due to substantial temperature dependence of paramagnetic shifts, complex I can be used as model compound for designing an NMR thermosensor reagent for local temperature monitoring.     

Numerical Study on Entropy Generation of the Multi-Stage Centrifugal Pump

The energy loss of the multi-stage centrifugal pump was investigated by numerical analysis using the entropy generation method with the RNG k-ε turbulence model. Entropy generation due to time-averaged motion and velocity fluctuation was mainly considered. It was found that the entropy generation of guide vanes and impellers account for 71.2% and 23.3% of the total entropy generation under the designed flow condition. The guide vanes are the main hydraulic loss domains and their entropy generation is about 9 W/K, followed by impellers. There are vortices at the tongue of the guide vane inlet as well as flow separations in the impellers, which lead to entropy generation. The fluid impacts the outer surface of the guide vanes, resulting in the increase in entropy generation. There are refluxes near the guide vane tongues which also increase the entropy generation of this part. The entropy generation distribution of the guide vanes and impellers was investigated, which found that the positive guide vane has more entropy generation compared with the reverse guide. The entropy generation of the blade suction surface is higher compared with the pressure surface. This study indicated that the entropy generation method has distinct advantages in the assessment of hydraulic loss.     

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.     

Computational Insight into Biotransformation Profiles of Organophosphorus Flame Retardants to Their Diester Metabolites by Cytochrome P450

Biotransformation of organophosphorus flame retardants (OPFRs) mediated by cytochrome P450 enzymes (CYPs) has a potential correlation with their toxicological effects on humans. In this work, we employed five typical OPFRs including tris(1,3-dichloro-2-propyl) phosphate (TDCIPP), tris(1-chloro-2-propyl) phosphate (TCIPP), tri(2-chloroethyl) phosphate (TCEP), triethyl phosphate (TEP), and 2-ethylhexyl diphenyl phosphate (EHDPHP), and performed density functional theory (DFT) calculations to clarify the CYP-catalyzed biotransformation of five OPFRs to their diester metabolites. The DFT results show that the reaction mechanism consists of Cα-hydroxylation and O-dealkylation steps, and the biotransformation activities of five OPFRs may follow the order of TCEP ≈ TEP ≈ EHDPHP > TCIPP > TDCIPP. We further performed molecular dynamics (MD) simulations to unravel the binding interactions of five OPFRs in the CYP3A4 isoform. Binding mode analyses demonstrate that CYP3A4-mediated metabolism of TDCIPP, TCIPP, TCEP, and TEP can produce the diester metabolites, while EHDPHP metabolism may generate para-hydroxyEHDPHP as the primary metabolite. Moreover, the EHDPHP and TDCIPP have higher binding potential to CYP3A4 than TCIPP, TCEP, and TEP. This work reports the biotransformation profiles and binding features of five OPFRs in CYP, which can provide meaningful clues for the further studies of the metabolic fates of OPFRs and toxicological effects associated with the relevant metabolites.     

Effects of Organic Acids on the Release of Fruity Esters in Water: An Insight at the Molecular Level

It is well known that organic acids (OAs) could affect the flavour of fruit juices and beverages. However, the molecular mechanism of aroma release is still unclear. In this study, the effects of citric acid (CA), L-(-)-malic acid (MA) and L-lactic acid (LA) on the release of six selected esters and their sensory perception were investigated by means of HS-GC-MS analyses and odour detection threshold determination, respectively. Meanwhile, the density functional theory (DFT) calculation was employed to explore the interaction modes between esters and OAs. HS-GC-MS analyses showed that the concentration and the type of OAs regulated the release of esters. The results were basically consistent with the detection threshold change of those esters. The DFT calculation suggested that the main intermolecular interaction was hydrogen bonds, and several esters could form a ternary ring structure with OAs through hydrogen bonds. The interactions can induce the different release behaviours of esters in OAs water solution. The number of carboxyl functional groups in OAs and the spatial conformation of esters appeared to influence the magnitude of the interaction. The above results demonstrated the mechanism of OAs affecting the release of esters and indicated a possible flavour control way by using different OAs and OA concentrations.     

离子通道电子束回旋脉塞的等离子体波效应

研究了离子通道回旋电子束脉塞（ICECM）中的等离子体波非线性效应。利用流体理论与自洽非线性理论方法对ICECM中等离子体波效应的微观机理进行了分析。研究发现,等离子体波加强了电子束的纵向群聚,束-波互作用的能量交换效率及系统增益得到明显提高。数值模拟计算表明,对于中等等离子体密度、1.5kA电流和1MV加速电压的电子束,系统能够获得的脉冲功率和频率分别为200MW和280GHz的毫米波束。     

光阴极注入器型能量回收射频加速器

光阴极注入器型能量回收射频加速器（PERL）是新一代加速器,在高平均功率自由电子激光和下一代高亮度光源等研究中有很好的应用前景。分析了PERL的强流与高平均功率特性,对注入器输出束流品质的要求及光阴极注入器、超导加速腔等关键技术进行了研究,设计分析了一种特殊结构的高压DC Gun光阴极注入器,能有效地提高DC加速腔中的加速场强,当高压为1MV和加速场达到10MV/m时,产生的电子束流能够基本满足PERL应用要求。同一超导加速段中的束流加速和能量回收的数值模拟计算结果表明,能获得高效率电子束流能量回收效果。     

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。     

探寻社会学理论发展的非经验主义道路

默顿倡导以中层理论为中介来联结社会学的经验研究和一般理论研究,推动社会学理论的合理发展,这一倡导具有合理性。但是默顿试图通过以经验研究为基础优先发展中层理论,然后再通过对中层理论进行归纳来形成一般理论这种经验主义策略进而实现这一目标的想法却可能是错误的。正如中层理论并非从经验事实中归纳得来一样,一般理论也难以从中层理论中归纳而来。我们需要探索一条非经验主义的社会学理论发展道路。     

技术导向路径与艺术理论建构

技术作为一种基础性的力量能对艺术发展起到关键作用,但在艺术理论建构过程中这一点却没有得到足够重视。技术从“能量”和“信息”两个维度对艺术产生根本性的影响,因此“为能量使用立法”和“阐释信息”则成为从技术维度建构艺术理论的路径。当下中国正经历一场以移动互联、5G等新引发的技术激变,艺术世界也面临一场崭新变革。艺术理论从技术维度的导向突破实现理论创新,不仅对艺术学自身建设有意义,对整个人文学科的创新发展也都有着不容忽视的意义。