微观描述热核裂变寿命（英文）

有关热核裂变的研究与反应堆中的诱发裂变,天体环境中的裂变,以及超重元素的合成等密切相关。热核裂变的研究通常是基于Bohr-Wheeler 的统计裂变理论。而统计模型的研究十分依赖唯像的能级密度和位能面。因此,提出基于微观的有限温度的能量密度泛函理论计算热核的裂变寿命。可以微观自洽地计算出温度相关的裂变位垒高度,曲率,集体质量参数。基于虚自由能法,从低温到高温的裂变寿命可以由一个统一的框架给出。展示了在裂变研究中温度相关裂变位垒的重要性,并讨论了微观描述热核裂变的前景。The studies of thermal fission rates are relevant to novel reactors, astrophysical environments, and survival probabilities of compound superheavy nuclei. This has been conventionally studied by the Bohr-Wheeler statistical model that depends on phenomenological level densities and fission barriers. In this context, we propose to study the thermal fission rates based on microscopic temperature dependent nuclear energy density functional theory. The microscopic temperature dependent fission barrier heights and curvatures, and collective mass parameters can be self-consistently obtained. The fission lifetimes from low to high temperatures can be given by the imaginary free energy method in a consistent framework. Microscopic temperature dependent fission barriers play an essential role in fission studies.     

Angular Anisotropy of the Fission Fragments in the Dinuclear System Mo del

A theoretical evaluation of the collective excitation spectra of nucleus at large deformations is possible within the framework of the dinuclear system (DNS) model, which treats the wave function of the fissioning nucleus as a superposition of a mononucleus configuration and two-cluster configurations in a dynamical way, permitting exchange of nucleons between clusters. In this work the method of calculation of the potential energy and the collective spectrum of fissioning nucleus at scission point is presented. Combining the DNS model calculations and the statistical model of fission we calculate the angular distribution of fission fragments for the neutron–induced fission of 239Pu.     

High-spin states in neutron-rich 102Mo nucleus

High-spin states in neutron-rich 102Mo nucleus have been studied by measuring the prompt γ-rays in the spontaneous fission of 252Cf. The previous level scheme has been updated and some new levels and transitions are identified. The one-phonon γ-band is expanded and a band head level of the two-phonon γ-band is proposed. The systematic characteristics of yrast bands, one-phonon γ-bands, two-phonon γ-bands and quasi-particle bands in 102Mo, 104Mo and 106Mo are discussed.     

High-spin excitations of 81, 82, 83, 85Se : Competing single-particle and collective structures around N = 50

The ^{81, 82, 83, 85}Se nuclei have been produced as fission fragments in the fusion reaction ¹⁸O + ²⁰⁸Pb at 85MeV bombarding energy and studied with the Euroball IV array. Their high-spin level schemes have been built from the triple -ray coincidence data and - angular correlations have been analyzed in order to assign spin and parity values to many observed states. The lowest-spin states of the two-neutron and three-neutron configurations are strongly mixed with two-proton excitations among the fp orbits. On the other hand, the highest-spin states of these neutron configurations are found to remain almost pure. Neutron excitation across the N = 50 gap is observed both in ⁸³Se₄₉ and in ⁸⁵Se₅₁ .     

Evidence of self-affine multiplicity fluctuation of target residues in ^84Kr-AgBr interactions at 1.7 AGeV

Self-affine multiplicity scaling is investigated in the framework of a two-dimensional factorial moment methodology using the concept of the Hurst exponent （H）. Analyzing the experimental data of target evaporated fragments emitted in ^84Kr-AgBr interactions at 1.7 AGeV revealed that the best power law behavior is exhibited for H = 0.3 indicating a self-arlene multiplicity fluctuation pattern. A signal of multifractality is also observed from knowledge of the anomalous fractal dimension dq extracted from the intermittency exponent aq of the anisotropic phase space scenario.     

Chemoinformatics Analyses of Tau Ligands Reveal Key Molecular Requirements for the Identification of Potential Drug Candidates against Tauopathies

Tau is a highly soluble protein mainly localized at a cytoplasmic level in the neuronal cells, which plays a crucial role in the regulation of microtubule dynamic stability. Recent studies have demonstrated that several factors, such as hyperphosphorylation or alterations of Tau metabolism, may contribute to the pathological accumulation of protein aggregates, which can result in neuronal death and the onset of a number of neurological disorders called Tauopathies. At present, there are no available therapeutic remedies able to reduce Tau aggregation, nor are there any structural clues or guidelines for the rational identification of compounds preventing the accumulation of protein aggregates. To help identify the structural properties required for anti-Tau aggregation activity, we performed extensive chemoinformatics analyses on a dataset of Tau ligands reported in ChEMBL. The performed analyses allowed us to identify a set of molecular properties that are in common between known active ligands. Moreover, extensive analyses of the fragment composition of reported ligands led to the identification of chemical moieties and fragment combinations prevalent in the more active compounds. Interestingly, many of these fragments were arranged in recurring frameworks, some of which were clearly present in compounds currently under clinical investigation. This work represents the first in-depth chemoinformatics study of the molecular properties, constituting fragments and similarity profiles, of known Tau aggregation inhibitors. The datasets of compounds employed for the analyses, the identified molecular fragments and their combinations are made publicly available as supplementary material.     

Optimization of hydrogen storage capacity in silica-supported low valent Ti systems exploiting Kubas binding of hydrogen

Silica-based materials grafted with low valent Ti fragments for Kubas-type binding of hydrogen were optimized for hydrogen adsorption capacity by varying the surface area, pore size, loading levels, and type of organometallic precursor. All materials were characterized by XRD, nitrogen adsorption, and XPS where appropriate. The surface area of HMS silica was optimized by varying silica-to-surfactant molar ratio, and also by tuning the pore size by varying the surfactant’s carbon chain length (C₆, C₈, C₁₀, C₁₂). Then Ti fragments originating from either benzyl, allyl, or methyl Ti precursors were grafted onto the optimal HMS surface at different loading levels to arrive at Ti grafted HMS materials with H₂ storage capacities and binding properties superior to those previously reported by our group for benzyl Ti (III) species on silica. HMS prepared with dodecylamine using a silica:surfactant ratio of 3:1 and subsequently grafted with 0.2 M equiv. of TiBz₄ had the highest H₂ adsorption at 2.45 wt% at 77 k and 60 atm, which equates to an average of 3.98 H₂ molecule per Ti metal center, just one H₂ molecule short of the theoretical saturation limit of 5 H₂/Ti predicted by the 18-electron rule. The H₂ adsorption capacities of Me₃Ti-HMS and Allyl₃Ti-HMS prepared using the same optimized sample of C₁₂-HMS silica at a 3:1 Si:surfactant ratio possessed H₂ adsorption values corresponding to 2.4 and 2.27 H₂ per Ti center, respectively, at 60 atm and 77 K. This performance level is significantly lower than that of the benzyl Ti (III) system. The binding enthalpies of the benzyl Ti (III) material increase with H₂ coverage to 23 kJ/mol, while the enthalpies for the newly synthesized Me₃Ti-HMS and Allyl₃Ti-HMS materials increase with H₂ coverage to a maximum of 2.66 and 4.17 kJ/mol, respectively. XPS studies on these materials suggested a trend in π-back donating ability on the Ti (III) centers of methyl > allyl > benzyl, opposite that observed experimentally. The reason for the diminished performance of the allyl and methyl Ti (III) systems may thus be related to the presence of THF ligands blocking coordination sites in the allyl and methyl systems. THF is not present in the benzyl system because this solvent is not required for synthesis.     

High-sensitive analysis of DNA fragments by capillary gel electrophoresis using transient isotachophoresis preconcentration and fluorescence detection

In this report aimed on further development of a high-sensitivity capillary gel electrophoresis (CGE) method for analysis of DNA fragments, we firstly explored online transient isotachophoresis (tITP) preconcentration combined with fluorescence detection (FD). The fluorescence signal (excitation: 488 nm; emission: 590 nm) was generated using the intercalating dye of ethidium bromide (EB). It was found when the leading electrolyte (LE) was injected behind the sample zone, such a special tITP mode has significant advantages to solve the bubble formation issue and to improve the analytical performance stability. Two standard DNA samples, a 50 bp DNA step ladder and the φX174/HaeIII digest, were used to evaluate the qualitative and quantitative abilities of the tITP-FD approach. A highly diluted sample (10,000-fold in the water, e.g. the φX174/HaeIII digest diluted from 500 μg/ml to the 50 ng/ml level) was enriched and detected; the LOD was down to 0.09 ng/ml for the 72 bp fragment, apparently improved more than 1000-fold in comparison with UV detection. Although the RSD of peak areas (n = 3) was around 15.5% for the sample was electrokinetically injected, good linearity of peak area response showed that the proposed method is suitable for quantitative analysis.     

~(252)Cf自发裂变中子发射率符合测量的回归分析

~(252)Cf同位素源具有标准的自发裂变中子能谱,但由于其半衰期较短,应用中常需要对源强进行标定修正.随着源年龄增加,来自源中~(250)Cf和~(248)Cm自发裂变的影响愈加凸显,不能简单按~(252)Cf的衰变规律计算源中子发射率,而通过锰浴活化的间接测量方法周期较长,且在源强低于10~4 n/s时误差较大.最近,基于中子多重性计数的源强绝对测量算法已得到验证.本文进一步从点模型假设的测量方程出发,在将符合计数率与总中子计数率关联的基础上,分别对符合计数率随源位置、符合门宽的变化关系进行回归分析,提取变化过程的特征系数,建立了两种避规效率变化的~(252)Cf中子发射率测量方法,并基于JCC-51型中子符合测量装置开展实验验证.结果表明:两种回归分析方法的测量值均与标称值的修正结果在2%的偏差范围内一致;反推求得装置中轴线上的探测效率也与基于MCNPX程序的蒙特卡罗模拟计算值相符.研究结果可为活度信息不明的~(252)Cf源强标定及符合测量装置的效率刻度提供便携准确的实验方法.