Neutron energy spectra of 252Cf, Am-Be source and of the D(d,n)3He reaction

The neutron energy spectrum of the following sources were measured using a fast neutron spectrometer with the NE-213 liquid scintillator: ²⁵²Cf, Am-Be and D(d,n)³He reaction from a 3 MeV Pelletron accelerator in Tokyo Institute of Technology. The measured proton recoil pulse height data of ²⁵²Cf, Am-Be and D(d,n)³He were unfolded using the mathematical program to obtain the neutron energy spectrum. The ²⁵²Cf and Am-Be neutron energy spectra were measured and the results obtained showed a good agreement with the spectra usually published in the literature. The neutron energy spectrum from D(d,n)³He was measured and the results obtained also showed a good agreement with the calculation by time of flight (TOF) methods.     

Development of a new type multi-moderator neutron spectrometer

A multi-moderator spectrometer on which is mounted a pair of ⁶Li and ⁷Li glass scintillators has been developed as a new type neutron spectrometer which can measure the neutron spectrum in a mixed field of neutrons, charged particles and gamma-rays realized in space. The particle identification capability was investigated in neutron-gamma-ray and neutron-proton mixed fields and the neutron response functions of the spectrometer were obtained by calculations and experiments up to 200 MeV.     

Parahydrogen-Induced Radio Amplification by Stimulated Emission of Radiation

Radio amplification by stimulated emission of radiation (RASER) was recently discovered in a low-field NMR spectrometer incorporating a highly specialized radio-frequency resonator, where a high degree of proton-spin polarization was achieved by reversible parahydrogen exchange. RASER activity, which results from the coherent coupling between the nuclear spins and the inductive detector, can overcome the limits of frequency resolution in NMR. Here we show that this phenomenon is not limited to low magnetic fields or the use of resonators with high-quality factors. We use a commercial bench-top 1.4 T NMR spectrometer in conjunction with pairwise parahydrogen addition producing proton-hyperpolarized molecules in the Earth's magnetic field (ALTADENA condition) or in a high magnetic field (PASADENA condition) to induce RASER without any radio-frequency excitation pulses. The results demonstrate that RASER activity can be observed on virtually any NMR spectrometer and measures most of the important NMR parameters with high precision.     

Parahydrogen‐Induced Radio Amplification by Stimulated Emission of Radiation

Radio amplification by stimulated emission of radiation (RASER) was recently discovered in a low‐field NMR spectrometer incorporating a highly specialized radio‐frequency resonator, where a high degree of proton‐spin polarization was achieved by reversible parahydrogen exchange. RASER activity, which results from the coherent coupling between the nuclear spins and the inductive detector, can overcome the limits of frequency resolution in NMR. Here we show that this phenomenon is not limited to low magnetic fields or the use of resonators with high‐quality factors. We use a commercial bench‐top 1.4 T NMR spectrometer in conjunction with pairwise parahydrogen addition producing proton‐hyperpolarized molecules in the Earth's magnetic field (ALTADENA condition) or in a high magnetic field (PASADENA condition) to induce RASER without any radio‐frequency excitation pulses. The results demonstrate that RASER activity can be observed on virtually any NMR spectrometer and measures most of the important NMR parameters with high precision.     

H*(10) and neutron spectra around linacs

Neutron spectrum and ambient dose equivalent has been measured around two 10 MV linear accelerators. Measurements were carried out in Mevatron and Primus model linacs, both made by Siemens. Main differences between those models are the beam collimator and the vault room. Here, Bonner sphere spectrometer with a passive thermal neutron detector has been utilized to measure the neutron spectrum inside the vault. Using an active detector the neutron spectrum was measured at the vault’s door of both accelerators. With a neutron area monitor the dose equivalent was measured by the door at both vault doors. Neutron strength, total fluence rate and ambient dose equivalent were compared, from this was found that shielding conditions are better in the Primus model.     

Conformational heterogeneity and low-frequency vibrational modes of proteins

Molecular dynamics simulation and normal mode analysis are used to calculate the vibrational density of states of dihydrofolate reductase complexed with nicotinamide adenine dinucleotide phosphate at 120 K and the results are compared with the experimental spectrum derived from inelastic neutron scattering. The simulation results indicate that the experimental spectrum arises from an average over proteins trapped in different conformations with structural differences mainly in the loop regions, and that these conformations have significantly different low-frequency (<20 cm(-1)) spectra. Thus, the experimentally measured spectrum is an average over the vibrational modes of different protein conformations and is thus inhomogeneously broadened. The implications of this broadening for future neutron scattering experiments and ligand binding calculations are discussed.     

Measurements of the neutron spectra from the 7Li(p,n) accelerator based neutron source: Position and angular dependences

Thick target ⁷Li(p,n) neutron spectra were measured using a ³He ion chamber in the proton energy range of 1.95 to 2.30 MeV. The fast neutron spectra were collected for various distances from the lithium target as well as for various neutron emission angles. By unfolding the ³He raw data with the iterative van Cittert algorithm, the neutron fluence spectra were obtained. The ³He measured neutron spectra were compared with both analytically computed and Monte Carlo simulated spectra to account for neutron scatterings in the lithium target assembly and in the experimental area. To verify the accuracy of the neutron dose computation, the fast neutron kerma was obtained for each neutron spectrum using the fluence to kerma conversion coefficients and was compared with the measured neutron dose using tissue-equivalent proportional counters. In the position dependence investigation at the 0° emission angle, the analytically computed neutron kerma overestimates the experimental kerma by a factor of two mainly due to neutron moderation. The corresponding neutron kerma from the ³He measured spectra were in agreement with the neutron doses measured using tissue-equivalent proportional counters within 20% for lower proton energies, but the discrepancy increased to ～50% for higher proton energies. In the angular distribution investigation, a notable discrepancy between measured and computed neutron spectra were observed due to the neutron scattering effects in the target assembly and experimental room.     

Vibrational shifts of OCS in mixed clusters of parahydrogen and helium

We present a detailed theoretical study of the solvation structure and solvent induced vibrational shifts for an OCS molecule embedded in pure parahydrogen clusters and in mixed parahydrogen/helium clusters. The use of two recent OCS-(parahydrogen) and OCS-helium ab initio potential energy surfaces having explicit dependence on the asymmetric stretch of the OCS molecule allows calculation of the frequency shift of the OCS nu(3) vibration as a function of the cluster size and composition. We present results for clusters containing up to a full first solvation shell of parahydrogen (N=17 molecules), and up to M=128-N helium atoms. Due to the greater interaction strength of parahydrogen than helium with OCS, in the mixed clusters the parahydrogen molecules always displace He atoms in the first solvation shell around OCS and form multiple axial rings as in the pure parahydrogen clusters. In the pure clusters, the chemical potential of parahydrogen shows several magic numbers (N=8,11,14) that reflect an enhanced stability of axial rings containing one less molecule than required for complete filling at N=17. Only the N=14 magic number survives in the mixed clusters, as a result of different filling orders of the rings and greater delocalization of both components. The OCS vibration shows a redshift in both pure and mixed clusters, with N-dependent values that are in good agreement with the available experimental data. The dependence of the frequency shift on the cluster size and its composition is analyzed in terms of the parahydrogen and helium density distributions around the OCS molecule as a function of N and M. The frequency shift is found to be strongly dependent on the detailed distribution of the parahydrogen molecules in the pure parahydrogen clusters, and to be larger but show a smoother dependence on N in the presence of additional helium, consistent with the more delocalized nature of the mixed clusters.     

Electron Momentum Spectroscopy Study on Inner Orbitals of Methyl iodide

The binding energy spectrum and electron momentum profiles of the inner orbitals of methyl iodide have been measured using an electron momentum spectrometer at the impact energy of 1200 eV plus binding energy. Two peaks in the binding energy spectrum, arising from the spin-orbit splitting, are observed and the corresponding electron momentum profiles are obtained. Relativistic density functional calculations are performed to elucidate the experimental electron momentum profiles of two spin-orbit splitting components, showing agreement with each other except for the intensity in low momentum region. The measured high intensity in the low momentum region can be further explained by the distorted wave calculation.     

MCNP5 evaluation of a response matrix of a Bonner Sphere Spectrometer with a high efficiency <Superscript>6</Superscript>LiI (Eu) detector from 0.01 eV to 20 MeV neutrons

A new approach has been suggested to establish reliable response matrix of a CRNA Bonner Sphere Spectrometer equipped with a high efficiency 10 mm diameter × 2 mm thick ⁶LiI (Eu) scintillation detector from thermal neutron energy up to 20 MeV. It combines the experimental response functions obtained using a continuous neutron spectrum emitted from an ²⁴¹Am-Be neutron source of known emission, with those obtained by Monte-Carlo (MC) calculations. Sensitivity analysis has been performed to check the influence of pertinent parameters on the MC computed detector response. The parameters of interest are the density of polyethylene moderators, the cross section library used in MCNP5 and two computing models depending on the interactions of the neutrons in the detector. The calculated responses of the spectrometer to the ²⁴¹Am-Be neutron source showed discrepancies depending on the sphere diameter when compared to our measured responses. However, this difference was smaller compared with the experiments available in the literature. The enhancement achieved in the present study is partly due to improved modeling in the MC calculations. To correct for the differences observed, a fitting factor has been deduced for each sphere diameter and used to adjust the MC responses to the experimental ones. The obtained results were subsequently compared to the experimental data of GSF-G spheres system obtained for a typical 4 mm diameter × 4 mm thick ⁶LiI scintillator for four ISO-8529 selected neutron energies (144.0 keV, 565 keV, 2.5 and 14.8 MeV). The present responses were similar in shape but higher, in absolute values, by about two and half times for all spheres owing essentially to the increase in active part of the detector. Finally, the CRNA-BSS response matrix containing 48 energy points from 0.01 eV to 20 MeV for 22 sphere diameters with a mean polyethylene density of 0.944 g/cm³ was constructed by applying a spline interpolation method. The released response matrix was then compared to data available in the literature evaluated by Monte-Carlo calculations for a 4 mm × 4 mm ⁶LiI crystal scintillator. The obtained response matrix is intended for radiation protection applications at CRNA.     

Computer simulaion of gamma spectra in 14 MeV neutron activation analysis

The method of simulation of gamma-spectra based on the experimental library spectra of particular radioisotopes is described. The library spectra were obtained by activation of pure element sample with the use of a 14 MeV neutron generator, counting them with a NaI(T1) scintillation spectrometer and decomposing of mixed spectra to spectra of separate radioisotopes. The simulated and measured spectra of an artificial sample are compared.     

胶束微环境下光解苯半醌负离子基的CIDEP研究

用高时间分辨电子自旋共振(TRESR)波谱仪, 研究对苯醌(PBQ)在不同的介质中光解苯半醌自由基的化学诱导动态电子自旋极化(CIDEP)。实验结果指出, 在乙二醇溶液中得到苯半醌自由基(PBQH)和以碳为中心的自由基R(OH)2。在乙二醇/水溶液中, 得到以PBQH的六条峰为主的谱线图, 然后在该体系中随着加入表面活性剂TX-100, AOT的浓度增加, 苯半醌负离子基(PBQ^-)的谱线强度增加, 而PBQH的谱线减弱直至消失。本文从自由基所处微环境性质出发, 讨论其极化传递机理和有关物理化学性质。     

Quasielastic neutron scattering experiments including activation energies and mathematical modeling of methyl halide dynamics

Quasielastic neutron scattering experiments were carried out using the multichopper time-of-flight spectrometer V3 at the Hahn-Meitner Institut, Germany and the backscattering spectrometer at Forschungszentrum Julich, Germany. Activation energies for CH(3)X, X=F, Cl, Br, and I, were obtained. In combination with results from previous inelastic neutron scattering experiments the data were taken to describe the dynamics of the halides in terms of two different models, the single particle model and the coupling model. Coupled motions of methyl groups seem to explain the dynamics of the methyl fluoride and chloride; however, the coupling vanishes with the increase of the mass of the halide atom in CH(3)Br and CH(3)I.     

Neutron spectrum correction of k0-factors for k0-based neutron-induced prompt gamma-ray analysis

Neutron spectrum correction has been attempted for the k₀-factors of the non-1/v elements which are affected neutron spectrum difference. Effective g-factors and Westcott g-factors, which are neutron spectrum correction factors obtained from an actual neutron spectrum and the Maxwellian distribution, respectively, for the non-1/v elements were calculated using their neutron cross section data of JENDEL-3.2. The neutron spectrum correction was made for the measured k₀-factors of the non-1/v elements such as Cd, Sm and Gd with the cold and thermal guided neutron beams of JRR-3M using the g-factors. The corrected k₀-factors between the cold and thermal neutron beams using both g-factors for both neutron beams agreed well for Cd. However, 9 to 44% deviations have been found for Sm and Gd, respectively.     

Rare-earth elements in soil and pine needle from northern terrestrial ecosystems

The experimental data on heavy metal and rare-earth element concentration in the environmental objects (pine needle and soil) caused by the enterprise for the production of mineral phosphoric fertilisers in Apatity (the industrial region in the Murmansk region, Kola Peninsula) have been obtained. The investigation was performed by neutron activation analysis at the IBR-2 research reactor in the Joint Institute for Nuclear Research. The analysis of nearly 40 element distributions in pine needle and soil from different geographical sites testifies about their contamination by a spectrum of elements, including REEs. Their contamination levels in the soil in the vicinity of the enterprise are significantly high.     

Toward Continuous-Flow Hyperpolarisation of Metabolites via Heterogenous Catalysis,Side-Arm-Hydrogenation,and Membrane Dissolution of Parahydrogen

Side-arm hydrogenation (SAH) by homogeneous catalysis has extended the reach of the parahydrogen enhanced NMR technique to key metabolites such as pyruvate. However, homogeneous hydrogenation requires rapid separation of the dissolved catalyst and purification of the hyperpolarised species with a purity sufficient for safe in-vivo use. An alternate approach is to employ heterogeneous hydrogenation in a continuous-flow reactor, where separation from the solid catalysts is straightforward. Using a TiO₂-nanorod supported Rh catalyst, we demonstrate continuous-flow parahydrogen enhanced NMR by heterogeneous hydrogenation of a model SAH precursor, propargyl acetate, at a flow rate of 1.5 mL/min. Parahydrogen gas was introduced into the flowing solution phase using a novel tube-in-tube membrane dissolution device. Without much optimization, proton NMR signal enhancements of up to 297 (relative to the thermal equilibrium signals) at 9.4 Tesla were shown to be feasible on allyl-acetate at a continuous total yield of 33 %. The results are compared to those obtained with the standard batch-mode technique of parahydrogen bubbling through a suspension of the same catalyst.     

Tetrahedral order in homologous disaccharide-water mixtures

The present work aims at evidencing the "kosmotrope" nature of trehalose through the analysis of inelastic neutron scattering measurements on trehalose and sucrose water solutions at different temperatures. Neutron spectra were collected by using the spectrometer MARI at the ISIS pulsed neutron source of the Rutherford Appleton Laboratory (Chilton, UK). To study the structural modifications induced on the tetrahedral hydrogen-bond network of water by homologous disaccharides, as a first step, the vibrational properties of pure water at different temperatures have been investigated. In particular, the temperature behavior of the intramolecular OH stretching mode has been analyzed. Successively, the vibrational properties for pure water have been compared with those of the sugar water solutions focusing the attention on the tetrahedral network-forming tendency. Finally, the obtained findings have been compared with previous Raman scattering evidences, and the results interpreted in the frame of recent molecular dynamics simulation works.     

Comparison of experimental and computational neutron spectroscopy at a 14 MeV neutron generator facility

At any neutron production facility, the energy spectrum at any meaningful distance from the target will be modified. For the case of a facility used to provide reference irradiations of electronics and other devices at various target-to-device distances it is important to have knowledge of these spectral modifications. In addition, it is desirable to have the ability to generate near real-time measurement capability. Advances in neutron metrology have made it possible to determine neutron energy spectra in real time to high levels of accuracy. This paper outlines a series of experimental measurements and theoretical calculations designed to quantify the scattering effects for a 14 MeV neutron generator facility, and makes appropriate recommendations for near real-time measurements of these fields.     

Measurement of unimolecular decay in peptides of masses greater than 1200 units by a reflecting time-of-flight mass spectrometer

Daughter ions from decomposition of [M + H]+ parent ions have been observed in a time-of-flight mass spectrometer fitted with an ion mirror. Unit mass resolution is obtained for parent ions of masses up to several thousand u when the mirror voltage is set at a value determined by the usual velocity-focusing criterion for parent ions. Under this condition the daughter-ion resolution in the low-mass range suffers. Considerable improvement is obtained when the daughter-ion spectrum is examined in several segments, with the mirror voltage optimized for each segment. The daughter-ion spectrum from decay of metastable [M + H]+ parent ions in Substance P is measured using this technique. Reasons are suggested for differences between the spectrum obtained and a spectrum for the same compound recently obtained using a tandem double-focusing instrument.     

3-氯-1，2-环氧丙烷的同步辐射光电离

杂环类化合物在自然界中分布十分广泛,且许多具有生物活性,它们大多数在生物的生长 发育、遗传和衰亡过程中起着关键的作用［１,２］．含氧三元杂环体系是最基本、最简单的杂环化合 物,分子中的含氧三员环,具有很大的张力,且存在很强的极性共价键,使其易于发生定向开环 反应,具有高度反应性．利用光电高质谱法对这类分子进行光电离与光离解研究,可以获得这 类物质一些重要的物理化学数据． 我们已对环氧乙烷和环氧丙烷进行了光电离和光离解研究,并结合量化理论计算分析了 它们的光电离解离通道［３,４］,３－氯－１,２－环氧丙…