Intramolecular interactions of L‐phenylalanine: Valence ionization spectra and orbital momentum distributions of its fragment molecules

Intramolecular interactions between fragments of L ‐phenylalanine, i.e., phenyl and alaninyl, have been investigated using dual space analysis (DSA) quantum mechanically. Valence space photoelectron spectra (PES), orbital energy topology and correlation diagram, as well as orbital momentum distributions (MDs) of L ‐phenylalanine, benzene and L ‐alanine are studied using density functional theory methods. While fully resolved experimental PES of L ‐phenylalanine is not yet available, our simulated PES reproduces major features of the experimental measurement. For benzene, the simulated orbital MDs for 1e_1g and 1a_2u orbitals also agree well with those measured using electron momentum spectra. Our theoretical models are then applied to reveal intramolecular interactions of the species on an orbital base, using DSA. Valence orbitals of L ‐phenylalanine can be essentially deduced into contributions from its fragments such as phenyl and alaninyl as well as their interactions. The fragment orbitals inherit properties of their parent species in energy and shape (ie., MDs). Phenylalanine orbitals show strong bonding in the energy range of 14‐20 eV, rather than outside of this region. This study presents a competent orbital based fragments‐in‐molecules picture in the valence space, which supports the fragment molecular orbital picture and building block principle in valence space. The optimized structures of the molecules are represented using the recently developed interactive 3D‐PDF technique. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011     

激发能升高级联裂变到瞬发多重碎裂的演化

分析⁴⁰Ar+¹⁵⁹Tb、¹⁹⁷Au、²⁰⁹Bi(25MeV/u)中心碰撞产生的三体碎片产物的角关联,配合Ar+Au(60MeV/u)三体出射的数据,分析非完全熔合反应产生的高激发核衰变的演化过程,证明了在25MeV/u入射能时激发核产生的三重大质量碎片是级联的两次出射的裂变形成的,其时间差尺度大约为1000fm/c,而对60MeV/u入射能下的激发核观察到重碎片在120°附近出现强的角关联,这在理论上解释为发射时间差较短,即出现了瞬发的多重碎裂.     

Development of the Monte Carlo model CASCADE-2004 of high-energy nuclear interactions

The Monte Carlo code CASCADE for the calculation of inelastic hadron- and nucleus-nucleus interactions at energies from several tens of MeV up to several tens of GeV and for modelling of nuclear-physical processes accompanying the transport of particles and nuclei in matter is improved by considering a more detailed model of decay of highly excited residual (after-intranuclear-cascade) nuclei. Results of calculations are in good agreement with experiment. However, there are some deviations for light-isotope production, which prompt the necessity of developing more correct models of evaporation and strong asymmetric high-energy fission.     

重离子碰撞中的同位旋效应

在量子分子动力学模型中考虑了同位旋依赖的对称能项和库仑相互作用项，讨论了对称能对２０Ｎｅ（３０ＭｅＶ／ｕ）＋２０Ｎｅ和２８Ｎｅ（３０ＭｅＶ／ｕ）＋２０Ｎｅ对头碰撞系统质量分布及集团形成的影响，预言了形成丰中子同位素的有利条件     

Cosmic history of some pallasites based on fossil track studies

Investigation of fossil charged-particle tracks in various mineral phases of extraterrestrial samples is a powerful method for research the early stages of the solar system. Examination of fossil charged-particle tracks in the phosphate and olivine crystals of 5 pallasites coupled with U content determination allowed the estimation of the contributions of all possible track sources to the total track density and calculation of a value of model fission-track age.

Phosphate crystals from all studied pallasites were established to contain fossil tracks due to galactic cosmic rays (VH, VVH nuclei); induced fission of U and Th by cosmic rays; spontaneous fission of ²³⁸U; spontaneous fission of extinct short-lived ²⁴⁴Pu nuclei presented in significant quantities in the early solar system. The discovery of a high track density attributed to the extinct ²⁴⁴Pu pointed obviously to the high value of the fission-track age. Model fission-track ages of (4.37±0.02) Gyr for the Marjalahti pallasite; (4.37±0.01) Gyr for the Omolon pallasite; (4.19±0.02) Gyr for the Bragin pallasite; (4.18±0.03) Gyr for the Krasnoyarsk pallasite; (4.21±0.02) Gyr for the Brenham pallasite were calculated. The comparison of represented data with petrographic analyses allowed us to interpret a value of fission-track age as the time of the last intensive shock/thermal event in the cosmic history of a pallasite.     

Search for the ternary cluster decay of Cm isotopes using SSNTD

Investigation of the ²⁴⁶Cm spontaneous ternary decay into nearly equal clusters using polyethyleneterephthalate track detectors has been carried out. The possibility of ternary cluster decay has been found out to be of less than 10⁻⁶ with respect to all fission modes of ²⁴⁶Cm.     

Application of quartz glass tubes as the track detectors for chemical identification of short-lived isotopes of elements 104, 105 and 106

The quartz glass open chromatographic columns with thermal gradient, which usually were used for the investigation of chemical properties of short-lived Z104 nuclides, were first used as the track detectors of spontaneously fissioning isotopes of elements 104, 105 and 106. The recoil nuclei of these elements were captured by the flow of gaseous chlorides then go to the quartz tube with reducing thermal gradient 400°C-100°C. The quartz tube was etched in 40% HF. The tracks due to spontaneous fission of isotopes ²⁵⁹104, ²⁶²105 and ²⁶³106 which were etched at the internal wall of quartz tubes were counted under optical microscope.     

The Politics of Memory: Otto Hahn and the Third Reich

As President of the Kaiser Wilhelm Society and its successor, the Max Planck Society, from 1946 until 1960, Otto Hahn (1879–1968) sought to portray science under the Third Reich as a purely intellectual endeavor untainted by National Socialism. I outline Hahn’s activities from 1933 into the postwar years, focusing on the contrast between his personal stance during the National Socialist period, when he distinguished himself as an upright non-Nazi, and his postwar attitude, which was characterized by suppression and denial of Germany’s recent past. Particular examples include Hahn’s efforts to help Jewish friends; his testimony for colleagues involved in denazification and on trial in Nuremberg; his postwar relationships with émigré colleagues, including Lise Meitner; and his misrepresentation of his wartime work in the Kaiser Wilhelm Institute for Chemistry.     

Thin-film breakdown counters and their applications (review)

Experimental techniques based on the use of thin-film breakdown counters fabricated at Khlopin Radium Institute are reviewed.     

Multiparameter study of 1H, 3H and 4He in fast neutron induced fission of 235U

The emission probabilities per fission of α-particles, tritons and protons have been measured in fast neutron induced fission of ²³⁵U. The measurements were carried out at neutron energies of 120, 180, 230 and 550 keV. AΔE-E semiconductor detector telescope was used to identify different light charged particles and the fission fragments were detected with an ionization chamber. The three-parameter data corresponding to the pulse heights from the ΔE-E detectors and the ion-chamber were recorded event by event on magnetic tape and were analyzed off-line by computer. No significant variation in the most probable energy ($\text{E}$) and the standard deviation (σ_E) of the energy spectra of different light charged particles with incident neutron energy was observed, although $\text{E}{}_{\mathrm{\alpha }}$ was seen to have a slightly higher value beyond E_n = 230 keV. The yield of α-particles in fission induced by neutrons of E_n ～ 200 keV was found to be higher by about 20 % than that in thermal neutron induced fission. The yields of tritons and protons were found to increase significantly with neutron energy.