First-Principle Studies on Local Lattice Distortions and Thermodynamic Properties in Non-Stoichiometric Thorium Monocarbide.

Thorium monocarbide (ThC) is interesting as an alternative fertile material to be used in nuclear breeder systems and thorium molten salt reactors because of its high thermal conductivity, good irradiation performance, and wide homogeneous composition range. Here, the influence of carbon vacancy site and concentration on lattice distortions in non-stoichiometric ThC1-x (x = 0, 0.03125, 0.0625, 0.125, 0.1875, 0.25, or 0.3125) is systematically investigated using first-principle calculations by the projector augmented wave (PAW) method. The energy, mechanical parameters, and thermodynamic properties of the ThC1-x system are calculated. The results show that vacancy disordering has little influence on the total energy of the system at a constant carbon vacancy concentration using the random substitution method. As the concentration of carbon vacancies increases, significant lattice distortion occurs, leading to poor structural stability in ThC1-x systems. The changes in lattice constant and volume indicate that ThC0.75 and ThC0.96875 represent the boundaries between two-phase and single-phase regions, which is consistent with our experiments. Furthermore, the structural phase of ThC1-x (x = 0.25-0.3125) transforms from a cubic to a tetragonal structure due to its 'over-deficient' composition. In addition, the elastic moduli, Poisson's ratio, Zener anisotropic factor, and Debye temperature of ThC1-x approximately exhibit a linear downward trend as x increases. The thermal expansion coefficient of ThC1-x (x = 0-0.3125) exhibits an obvious 'size effect' and follows the same trend at high temperatures, except for x = 0.03125. Heat capacity and Helmholtz free energy were also calculated using the Debye model; the results showed the C vacancy defect has the greatest influence on non-stoichiometric ThC1-x. Our results can serve as a theoretical basis for studying the radiation damage behavior of ThC and other thorium-based nuclear fuels in reactors.

Planning issues on linac-based stereotactic radiotherapy.

This work aims to summarize and evaluate the current planning progress based on the linear accelerator in stereotactic radiotherapy (SRT). The specific techniques include 3-dimensional conformal radiotherapy, dynamic conformal arc therapy, intensity-modulated radiotherapy, and volumetric-modulated arc therapy (VMAT). They are all designed to deliver higher doses to the target volume while reducing damage to normal tissues; among them, VMAT shows better prospects for application. This paper reviews and summarizes several issues on the planning of SRT to provide a reference for clinical application.

INVESTIGATION OF ENVIRONMENTAL RADIOACTIVITY AT A DECOMMISSIONED URANIUM MINE IN SOUTHERN CHINA.

An environmental radioactivity survey was performed on a uranium mine that has been decommissioned for >10 y. According to the characteristics of this uranium mine, the relevant parameters, such as the surface-absorbed dose rate in air, the radon and radon progeny concentrations in the air, the radon exhalation rate from the soil surface and the concentrations of natural radionuclides in soil and surface water, were measured. The results show that the maximum annual effective doses of residents and employees in the uranium mine caused by radon and radon progenies inhalation were 1.48 and 1.74 mSv, respectively, and the maximum annual effective doses of residents and employees caused by gamma-ray external radiation were 1.16 and 1.32 mSv, respectively.

Vacuum ultraviolet photoionization and dissociative photoionization of toluene: Experimental and theoretical insights.

The photoionization and dissociative photoionization of toluene have been studied using synchrotron radiation vacuum ultraviolet light with photon energy in the range of 8.50-25.50 eV. The ionization energies (8.82 eV) and double ionization energies (23.80 eV) of toluene as well as the appearance energies for its major fragments C7H7+ (11.17/10.71 eV), C6H5+ (13.73 eV), C5H6+ (13.58/12.50 eV), C5H5+ (16.23 eV), C4H5+ (15.64 eV), C4H4+ (16.10 eV) and C4H3+ (17.11 eV) are determined, respectively by using photoionization efficiency spectrometry. With the help of experimental and theoretical results, seven dissociative photoionization channels have been proposed: C7H7+ + H, C6H5+ + CH3, C5H6+ + C2H2, C5H5+ + C2H2 + H, C4H5+ + C3H3, C4H4+ + C3H4 and C4H3+ + C3H4 + H. In addition, the geometries of the intermediates, transition states and products involved in these photoionization and dissociative photoionization processes have been performed at the B3LYP/6-311++G(d, p) level. The mechanisms of dissociative photoionization of toluene and the intermediates and transition states involved are discussed in detail. Generally speaking, the experimental results are in agreement with theoretical calculations in this work and published literature results. Especially the mechanisms of dissociative photoionization to C4H5+, C4H4+ and C4H3+ were discussed for the first time in this work. This investigation may provide useful information on understanding the photoionization and dissociative photoionization of toluene.

Quadruple-layer group-IV tellurides: low thermal conductivity and high performance two-dimensional thermoelectric materials.

Through first-principles calculations, we report the thermoelectric properties of two-dimensional (2D) hexagonal group-IV tellurides XTe (X = Ge, Sn and Pb), with quadruple layers (QL) in the Te-X-X-Te stacking sequence, as promising candidates for mid-temperature thermoelectric (TE) materials. The results show that 2D PbTe exhibits a high Seebeck coefficient (∼1996 µV K-1) and a high power factor (6.10 × 1011 W K-2 m-1 s-1) at 700 K. The lattice thermal conductivities of QL GeTe, SnTe and PbTe are calculated to be 2.29, 0.29 and 0.15 W m-1 K-1 at 700 K, respectively. Using our calculated transport parameters, large values of the thermoelectric figure of merit (ZT) of 0.67, 1.90, and 2.44 can be obtained at 700 K under n-type doping for 2D GeTe, SnTe, and PbTe, respectively. Among the three compounds, 2D PbTe exhibits low average values of sound velocity (0.42 km s-1), large Grüneisen parameters (∼2.03), and strong phonon scattering. Thus, 2D PbTe shows remarkable mid-temperature TE performance with a high ZT value under both p-type (2.39) and n-type (2.44) doping. The present results may motivate further experimental efforts to verify our predictions.

The Thermoelectric Properties of Monolayer MAs2 (M = Ni, Pd and Pt) from First-Principles Calculations.

The thermoelectric property of the monolayer MAs2 (M = Ni, Pd and Pt) is predicted based on first principles calculations, while combining with the Boltzmann transport theory to confirm the influence of phonon and electricity transport property on the thermoelectric performance. More specifically, on the basis of stable geometry structure, the lower lattice thermal conductivity of the monolayer NiAs2, PdAs2 and PtAs2 is obtained corresponding to 5.9, 2.9 and 3.6 W/mK. Furthermore, the results indicate that the monolayer MAs2 have moderate direct bang-gap, in which the monolayer PdAs2 can reach 0.8 eV. The Seebeck coefficient, power factor and thermoelectric figure of merit (ZT) were calculated at 300, 500 and 700 K by performing the Boltzmann transport equation and the relaxation time approximation. Among them, we can affirm that the monolayer PdAs2 possesses the maximum ZT of about 2.1, which is derived from a very large power factor of 3.9 × 1011 W/K2ms and lower thermal conductivity of 1.4 W/mK at 700 K. The monolayer MAs2 can be a promising candidate for application at thermoelectric materials.

Dynamic Features of the Highly Excited Vibrational States of the HOCl Non-Integrable System Based on the Dynamic Potential and Lyapunov Exponent Approaches.

In this article the dynamic features of the highly excited vibrational states of the hypochlorous acid (HOCl) non-integrable system are studied using the dynamic potential and Lyapunov exponent approaches. On the condition that the 3:1 resonance between the H-O stretching and H-O-Cl bending modes accompany the 2:1 Fermi resonance between the O-Cl stretching and H-O-Cl bending modes, it is found that the dynamic potentials of the highly excited vibrational states vary regularly with different Polyad numbers (P numbers). As the P number increases, the dynamic potentials of the H-O stretching mode remain the same, but those of the H-O-Cl bending mode gradually become complex. In order to investigate the chaotic and stable features of the highly excited vibrational states of the HOCl non-integrable system, the Lyapunov exponents of different energy levels lying in the dynamic potentials of the H-O-Cl bending mode (P = 4 and 5) are calculated. It is shown that the Lyapunov exponents of the energy levels staying in the junction of Morse potential and inverse Morse potential are relative large, which indicates the degrees of chaos for these energy levels is relatively high, but the stabilities of the corresponding states are good. These results could be interpreted as the intramolecular vibrational relaxation (IVR) acting strongly via the HOCl bending motion and causing energy transfers among different modes. Based on the previous studies, these conclusions seem to be generally valid to some extent for non-integrable triatomic molecules.

The Study of Dynamic Potentials of Highly Excited Vibrational States of DCP: From Case Analysis to Comparative Study with HCP.

The dynamic potentials of highly excited vibrational states of deuterated phosphaethyne (DCP) in the D-C and C-P stretching coordinates with anharmonicity and Fermi coupling are studied in this article and the results show that the D-C-P bending vibration mode has weak effects on D-C and C-P stretching modes under different Polyad numbers (P number). Furthermore, the dynamic potentials and the corresponding phase space trajectories of DCP are given, as an example, in the case of P = 30. In the end, a comparative study between deuterated phosphaethyne (DCP) and phosphaethyne (HCP) with dynamic potential is done, and it is elucidated that the uncoupled mode makes the original horizontal reversed symmetry breaking between the dynamic potential of HCP ( q 3 ) and DCP ( q 1 ), but has little effect on the vertical reversed symmetry, between the dynamic potential of HCP ( q 2 ) and DCP ( q 3 ).

Benign and malignant renal cells are differentially inhibited during prolonged organ preservation.

The worry of potential residual renal cancer cells in donor kidney after resection of small renal cancer impedes the extensive use of such controversial donor source. To explore the impacts of organ preservation process on the survival of renal cancer cells, we detected cell proliferation and viability of benign and malignant renal cell lines and clinical renal samples after treated with simulated organ preservation process. It was found that the viability and proliferation of malignant renal cells are inhibited much more than that of benign renal cells during prolonged organ preservation. The inhibition of proliferation in benign renal cells is fully reversible, while in malignant renal cancer cells is not fully reversible after a certain time. So potential residual renal cancer cells could be partly inhibited and eliminated by organ preservation process.

The Study of Dynamical Potentials of Highly Excited Vibrational States of HOBr.

The vibrational nonlinear dynamics of HOBr in the bending and O-Br stretching coordinates with anharmonicity and Fermi 2:1 coupling are studied with dynamical potentials in this article. The result shows that the H-O stretching vibration mode has significantly different effects on the coupling between the O-Br stretching mode and the H-O-Br bending mode under different Polyad numbers. The dynamical potentials and the corresponding phase space trajectories are obtained when the Polyad number is 27, for instance, and the fixed points in the dynamical potentials of HOBr are shown to govern the various quantal environments in which the vibrational states lie. Furthermore, it is also found that the quantal environments could be identified by the numerical values of action integrals, which is consistent with former research.