Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH2 and Th4H15) based on the density functional theory with generalized gradient approximation. The equilibrium geometries, the total and partial densities of states, charge density, elastic constants, elastic moduli, Poisson's ratio, and phonon dispersion curves for these materials are systematically investigated and analyzed in comparison with experiments and previous calculations. These results show that our calculated equilibrium structural parameters are well consistent with experiments. The Th-H bonds in all thorium hydrides exhibit weak covalent character, but the ionic properties for ThH2 and Th4H15 are different due to their different hydrogen concentration. It is found that while in ThH2 about 1.5 electrons transfer from each Th atom to H, in Th4H15 the charge transfer from each Th atom is around 2.1 electrons. Our calculated phonon spectrum for the stable body-centered tetragonal phase of ThH2 accords well with experiments. In addition we show that ThH2 in the fluorite phase is mechanically and dynamically unstable.

Energy level analyses of even-parity J=1 and 2 Rydberg states of Sn I by multichannel quantum defect theory

This paper analyzes the energy levels along the even-parity J=1 and 2 Rydberg series of Sn I by multichannel quantum defect theory. A good agreement between theoretical and experimental energy levels was achieved. Below 59198 cm~(-1), a total of 85 and 23 new energy levels, respectively, in the J=1 and J=2 series, which cannot be measured previously by experiments, are predicted in this work. Based on the calculated admixture coefficients of each channel, interchannel interactions were discussed in detail. The results are helpful to understand the characteristics of configuration interaction among even-parity levels in Sn I.

Separation of potential and kinetic electron emission from Si and W induced by multiply charged neon and argon ions

T he total secondary electron emission yields, gamma(T), induced by impact of the fast ions Neq+ (q = 2-8) and Arq+ (q = 3-12) on Si and Neq+ (q = 2-8) on W targets have been measured. It was observed that for a given impact energy, gamma(T) increases with the charge of projectile ion. By plotting gamma(T) as a function of the total potential energy of the respective ion, true kinetic and potential electron yields have been obtained. Potential electron yield was proportional to the total potential energy of the projectile ion. However, decrease in potential electron yield with increasing kinetic energy of Neq+ impact on Si and W was observed. This decrease in potential electron yield with kinetic energy of the ion was more pronounced for the projectile ions having higher charge states. Moreover, kinetic electron yield to energy-loss ratio for various ion-target combinations was calculated and results were in good agreement with semi-empirical model for kinetic electron emission.

Probing the medium effect and isospin dependence of the in-medium nucleon-nucleon cross section in heavy ion collisions

Probing in-medium nucleon-nucleon (NN) cross section sigma(1)(NN)(alpha) in heavy ion collisions has been investigated by means of the isospin-dependent quantum molecular dynamics (IQMD) with the isospin- and momentum- dependent interaction (IMDI(tau)). It is found that there are the very obvious medium effect and the sensitive isospin- dependence of nuclear stopping R on the in-medium NN cross section sigma(1)(NN)(alpha) in the nuclear reactions induced by halo-neutron projectile and the same-mass stable projectile. However, R induced by the neutron-halo projectile is obviously lower than that induced by the corresponding stable projectile. In particular, there is a very obvious dependence of R on the medium effect of sigma(1)(NN)(alpha) in the whole beam energy region for the above two kinds of projectiles. Therefore, the comparison between the results of R's in the reactions induced by the neutron-halo projectile and the corresponding same-mass stable projectile is a more favourable probe for extracting the information of sigma(1)(NN)(alpha) because of adding a new judgement.

Single and double pi(-)/pi(+) ratios in heavy-ion reactions as probes of the high-density behavior of the nuclear symmetry energy

Based on the isospin- and momentum-dependent hadronic transport model IBUU04, effects of the nuclear symmetry energy on the single and double pi(-)/pi(+) ratios in central reactions of Sn-132+Sn-124 and Sn-112+Sn-112 at a beam energy of 400 MeV/nucleon are studied. It is found that around the Coulomb peak of the single pi(-)/pi(+) ratio the double pi(-)/pi(+) ratio taken from the two isotopic reactions retains about the same sensitivity to the density dependence of nuclear symmetry energy. Because the double pi(-)/pi(+) ratio can significantly reduce the systematic errors, it is thus a more effective probe for the high-density behavior of the nuclear symmetry energy.

Critical behavior of multifragmentation in finite nuclei and extraction of critical exponents

Using a phenomenological asymmetric nuclear equation of state, we obtained pressure-density isotherms of the finite nucleus Sn-112 simulated in r-space and in p-space and constructed the nuclear fragments by using the coalescence model. After correlatively analysing the fragments, the signal of critical behavior has been found and critical exponents were also extracted.

EOS and Single Particle Properties of Asymmetric Nuclear Matter

We have investigated the equation of state (EOS) and single particle (s.p.) properties of asymmetric nuclear matter within the framework of the Brueckner-Bethe-Goldstone approach. We have discussed particularly the effect of microscopic three-body forces (TBF). It is shown that the TBF affects significantly the predicted properties of nuclear matter at high densities.

STATUS AND PROSPECTS OF HIRFL EXPERIMENTS ON NUCLEAR PHYSICS

HIRFL is an accelerator complex consisting of 3 accelerators, 2 radioactive beams lines, 1 storage rings and a number of experimental setups. The research activities at HIRFL cover the fields of radio-biology, material science, atomic physics, and nuclear physics. This report mainly concentrates on the experiments of nuclear physics with the existing and planned experimental setups such as SHANS, RIBLL1, ETF, CSRe, PISA and HPLUS at HIRFL.

Preparation and characterization of poly (N-isopropylacrylamide)/polyvinylamine core-shell microgels

In this paper, well-defined temperature- and pH-sensitive core-shell microgels were synthesized by graft copolymerization in the absence of surfactant and stabilizer. The microgel particles consisted of poly (N-isopropylacrylamide (NIPAm)) core crosslinked with N, N'-methylene-bisacrylamide (MBA) and polyvinylamine (PVAm) shell. The effect of MBA content and NIPAm/PVAm ratio on microgel size was investigated. SEM showed that the microgels were spherical and had narrow particle-size distribution. TEM images of the microgels clearly displayed well-defined core-shell morphologies. Zeta-potential measurement further elucidated that the microgels possessed positively charged PVAm molecules on the microgel surface. Turbidity measurement and H-1-nuclear magnetic resonance (NMR) experiments indicated that the VPTT of microgels was the same as the LCST of PNIPAm.

Synthesis and characterization of functionalized mesoporous silica by aerosol-assisted self-assembly

An efficient, productive, and low-cost aerosol-assisted self-assembly process has been developed to produce organically modified mesoporous silica particles via a direct co-condensation of silicate species and organosilicates that contain nonhydrolyzable functional groups in the presence of templating surfactant molecules. Different surfactants including cetyltrimethylammonium bromide, nonionic surfactant Brij-56, and triblock copolymer P123 have been used as the structure-directing agents. The organosilanes used in this study include tridecafluoro-1, 1,2,2-tetrahydrooctyltriethoxysilane, methytriethoxysilane, vinyltrimethoxysilane, and 3-(trimethoxysilyl)propyl methacrylate. X-ray diffraction and transmission electron microscopy studies indicate the formation of particles with various mesostructures. Fourier transform infrared and solid-state nuclear magnetic resonance spectra confirm the organic ligands are covalently bound to the surface of the silica framework. The porosity, pore size, and surface area of the particles were characterized using nitrogen adsorption and desorption measurements.

External field induced crystallization of poly(3-dodecylthiophene)

In order to investigate the effect of external field on the crystallization behavior of poly(3-dodecylthiopliene) (P3DDT), the samples were recrystallized with different electrostatic field intensity, different pressure and different solidification direction in temperature gradient field. Measurements of differential scanning calorimetry and X-ray diffraction were operated to characterize these samples for analysis. The results suggest that after recrystallization, whether the external field is added or not, a more compact packing of molecular chains in P3DDT could be obtained without the change of the crystal structure model. Moreover, the addition of electrostatic field has greater effects on the crystallization of rigid main chains than on that of flexible side chains, Merely great pressure field can effect the rearrangements of molecular chains greatly. As for the temperature gradient field induced crystallization, different oriented solidification direction will lead to different effects on the compact degree and perfect degree of molecular chains packing,

Molecular systematics and biogeography of Crawfurdia, Metagentiana and Tripterospermum (Gentianaceae) based on nuclear ribosomal and plastid DNA sequences

Background and Aims The systematic position of the genus Metagentiana and its phylogenetic relationships with Crawfurdia, Gentiana and Tripterospermum have not been explicitly addressed. These four genera belong to one of two subtribes (Gentianinae) of Gentianeae. The aim of this paper is to examine the systematic position of Crawfurdia, Metagentiana and Tripterospermum and to clarify their phylogenetic affinities more clearly using ITS and trnL intron sequences.Methods Nucleotide sequences from the internal transcribed spacers (ITS) of nuclear ribosomal DNA and the plastid DNA trnL (UAA) intron were analysed phylogenetically. Ten of fourteen Metagentiana species were sampled, together with 40 species of other genera in the subtribe Gentianinae.Key Results The data support several previously published conclusions relating to the separation of Metagentiana from Gentiana and its closer relationships to Crawfurdia and Tripterospermum based on studies of gross morphology, floral anatomy, chromosomes, palynology, embryology and previous molecular data. The molecular clock hypothesis for the tested sequences in subtribe Gentianinae was not supported by the data (P < 0.05), so the clock-independent non-parametric rate smoothing method was used to estimate divergence time. This indicates that the separation of Crawfurdia, Metagentiana and Tripterospermum from Gentiana occurred about 11.4-21.4 Mya (million years ago), and the current species of these three genera diverged at times ranging from 0.4 to 6.2 Mya.Conclusions The molecular analyses revealed that Crawfurdia, Metagentiana and Tripterospermum do not merit status as three separate genera, because sampled species of Crawfurdia and Tripterospermum are embedded within Metagentiana. The speciation and rapid radiation of these three genera is likely to have occurred in western China as a result of upthrust of the Himalayas during the late Miocene and the Pleistocene.