Transport properties of a binary mixture of CO₂-N₂ from the pair potential energy functions based on a semi-empirical inversion method

The potential energy surface of a CO 2 –N 2 mixture is determined by using an inversion method, together with a new collision integral correlation [J. Phys. Chem. Ref. Data 19 1179 (1990)]. With the new invert potential, the transport properties of CO2–N2 mixture are presented in a temperature range from 273.15 K to 3273.15 K at low density by employing the Chapman–Enskog scheme and the Wang Chang–Uhlenbeck–de Boer theory, consisting of a viscosity coefficient, a thermal conductivity coefficient, a binary diffusion coefficient, and a thermal diffusion factor. The accuracy of the predicted results is estimated to be 2% for viscosity, 5% for thermal conductivity, and 10% for binary diffusion coefficient.     

Thermal conductivity of systems with a gap in the phonon spectrum

An original theoretical model for describing the low-temperature thermal conductivity in systems with a region of forbidden values(a gap) in the phonon spectrum is proposed. The model is based on new experimental results on the temperature dependence of the phonon diffusion coefficient in nanoceramics and dielectric glasses which showed a similar anomalous behavior of the diffusion coefficient in these systems that may be described under the assumption of a gap in the phonon spectrum. In this paper, the role of the gap in low-temperature behavior of the thermal conductivity, κ(T), is analyzed. The plateau in the temperature dependence of the thermal conductivity is shown to correlate with the position and the width of the gap. The temperature dependence of thermal conductivity of such systems when changing the scattering parameters related to various mechanisms is studied. It is found that the umklapp process(U-processes) involving low-frequency short-wavelength phonons below the gap forms the behavior of the temperature dependence of thermal conductivity in the plateau region. A comparison of the calculated and experimental results shows considerable possibilities of the model in describing the low-temperature thermal conductivity in glass-like systems.     

Molecular Dynamics Simulation of Strontium Titanate

The molecular dynamics method is used to simulate the thermophysical properties of SrTiO3 thermoelectric material in the temperature range 300-2200 K. The Morse-type potential functions added to the Busing-Ida type potential for interatomic interaction are used in the simulation. The interatomic potential parameters are determined by fitting to the experimental data of lattice parameters with temperature and the data reported in literature. The linear thermal expansion coefficient, heat capacity and lattice contributions to the thermal conductivity are analyzed. The results agree with the data reported in the literature.     

Simultaneous Optimization of Power Factor and Thermal Conductivity towards High-Performance InSb-Based Thermoelectric Materials

Thermoelectric performance of InSb is restricted by its low Seebeck coefficient and high thermal conductivity.Here,CuCl is employed to optimize simultaneously the electrical and thermal transport properties of InSb.The substitution of Cl for Sb results in enhanced electron effective mass,leading to high Seebeck coefficient of-159.9 μV/K and high power factor of 31.5 μW·cm~(-1)·K~(-2) at 733 K for InSb+5 wt% CuCl sample.In addition,CuCl doping creates hierarchical architectures composed of CugIn_4,Sb,Cu_2Sb in InSb,leading to a strengthened phonon scattering in a wide wavelength(i.e.,nano to meso scale),thus a low lattice thermal conductivity of 2.97 W·m~(-1)·K~(-1) at 733 K in InSb+5 wt% CuCl.As a result,a maximum ZT of 0.77 at 733 K has been achieved for the InSb+5 wt% CuCl sample,increasing by ～250% compared to pristine InSb.     

A continuum thermal stress theory for crystals based on interatomic potentials

This paper presents a new continuum thermal stress theory for crystals based on interatomic potentials.The effect of finite temperature is taken into account via a harmonic model.An EAM potential for copper is adopted in this paper and verified by computing the effect of the temperature on the specific heat,coefficient of thermal expansion and lattice constant.Then we calculate the elastic constants of copper at finite temperature.The calculation results are in good agreement with experimental data.The thermal stress theory is applied to an anisotropic crystal graphite,in which the Brenner potential is employed.Temperature dependence of the thermodynamic properties,lattice constants and thermal strains for graphite is calculated.The calculation results are also in good agreement with experimental data.     

Thermal Conductivity of Complex Plasmas Using Novel Evan-Gillan Approach

The thermal conductivity of complex fluid materials(dusty plasmas) has been explored through novel Evan-Gillan homogeneous non-equilibrium molecular dynamic(HNEMD) algorithm. The thermal conductivity coefficient obtained from HNEMD is dependent on various plasma parameters(Γ, κ). The proposed algorithm gives accurate results with fast convergence and small size effect over a wide range of plasma parameters. The cross microscopic heat energy current is discussed in association with variation of temperature(1/Γ) and external perturbations(P_z). The thermal conductivity obtained from HNEMD simulations is found to be very good agreement and more reliable than previously known numerical techniques of equilibrium molecular dynamic, nonequilibrium molecular dynamic simulations. Our new investigations point to an effective conclusion that the thermal conductivity of complex dusty plasmas is dependent on an extensive range of plasma coupling(Γ) and screening parameter(κ) and it varies by the alteration in these parameters.It is also shown that a different approach is used for computations of thermal conductivity in 2D complex plasmas and can be appropriate method for behaviors of complex systems.     

Influence of pH on Nanofluids' Viscosity and Thermal Conductivity

Aiming at the dispersion stability of nanopartieles regarded as the guide of heat transfer enhancement, we investigate the viscosity and the thermal conductivity of Cu and Al2O3 nanoparticles in water under different pH values. The results show that there exists an optimal pH value for the lowest viscosity and the highest thermal conductivity, and that at the optimal pH value the nanofluids containing a small amount of nanoparticles have noticeably higher thermal conductivity than that of the base fluid without nanoparticles. For the two nanofluids the enhancements of thermal conductivity are observed up to 13% （Al2O3-water） or 15% （Cu-water） at 0.4 wt%, respectively. Therefore, adjusting the pH values is suggested to improve the stability and the thermal conductivity for practical applications of nanofluid.     

Asymmetrical Diffusion-Induced Directional Motion

Competition between anomalous diffusion and normal diffusion along two different directions of the track for a Brownian motor, combined with a periodic potential flashing, can lead to a macroscopic motion. The current is calculated analytically by using the Astumian-Bier‘s approach of the step number per cycle. It is shown that the direction of current occurs reversal for different waiting times of the potential off and the magnitude of current is prominently enhanced. Moreover, a thermal “green“ noise is proposed to produce the ballistic diffusion, numerical simulations for the average velocity of the particle in the presence of ballistic and normal diffusions support the present theoretical findings.     

Local thermal conductivity of polycrystalline AlN ceramics measured by scanning thermal microscopy and complementary scanning electron microscopy techniques

The local thermal conductivity of polycrystalline aluminum nitride (AlN) ceramics is measured and imaged by using a scanning thermal microscope (SThM) and complementary scanning electron microscope (SEM) based techniques at room temperature.The quantitative thermal conductivity for the AlN sample is gained by using a SThM with a spatial resolution of sub-micrometer scale through using the 3ω method.A thermal conductivity of 308 W/m·K within grains corresponding to that of high-purity single crystal AlN is obtained.The slight differences in thermal conduction between the adjacent grains are found to result from crystallographic misorientations,as demonstrated in the electron backscattered diffraction.A much lower thermal conductivity at the grain boundary is due to impurities and defects enriched in these sites,as indicated by energy dispersive X-ray spectroscopy.     

Asymmetrical Diffusion-Induced Directional Motion

Competition between anomalous diffusion and normal diffusion along two different directions of the track for a Brownian motor, combined with a periodic potential flashing, can lead to a macroscopic motion. The current is calculated analytically by using the Astumian-Bier‘s approach of the step number per cycle. It is shown that the direction of current occurs reversal for different waiting times of the potential off and the magnitude of current is prominently enhanced. Moreover, a thermal “green“ noise is proposed to produce the ballistic diffusion, numerical simulations for the average velocity of the particle in the presence of ballistic and normal diffusions support the present theoretical findings.     

Potential energy curves and spectroscopic properties of X2∑ and A2П states of 13C14N

The potential energy curves(PECs) of X2+Σand A2Π states of the CN molecule have been calculated with the multireference configuration interaction method and the aug-cc-pwCV5Z basis set. Based on the PECs, all of the vibrational and rotational levels of the13C14N molecule are obtained by solving the Schro¨dinger equation of the molecular nuclear motion.The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule.     

Preparation and modification of VO_2 thin film on R-sapphire substrate by rapid thermal process

The VO2 thin film with high performance of metal-insulator transition （MIT） is prepared on R-sapphire substrate for the first time by magnetron sputtering with rapid thermal process （RTP）. The electrical characteristic and THz transmittance of MIT in VO2 film are studied by four-point probe method and THz time domain spectrum （THz-TDS）. X-ray diffraction （XRD）, X-ray photoelectron spectroscopy （XPS）, atomic force microscopy （AFM）, and search engine marketing （SEM） are employed to analyze the crystalline structure, valence state, surface morphology of the film. Results indicate that the properties of VO2 film which is oxidized from the metal vanadium film in oxygen atmosphere are improved with a follow- up RTP modification in nitrogen atmosphere. The crystallization and components of VO2 film are improved and the film becomes compact and uniform. A better phase transition performance is shown that the resistance changes nearly 3 orders of magnitude with a 2-~C hysteresis width and the THz transmittances are reduced by 64% and 60% in thermal and optical excitation respectively.     

Theoretical study of the structure and analytic potential energy function for the ground state of the PO2 molecule

In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD（T）, and QCISD（T） methods in conjunction with the 6-311＋＋G（3df, 3pd） and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311＋＋G（3df, 3pd） method can give better energy calculation results for the PO2 molecule. It is shown that the ground state of the PO2 molecule has C2v symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are Rp-o = 0.1465 am, ZOPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency Ul = 386 cm-1, symmetric stretching frequency v2 = 1095 cm-1, and asymmetric stretching frequency ua = 1333 em-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.     

Experiment of constraining symmetry energy at supra-saturation density with π^-/π^＋ at HIRFL-CSR

The possibility of the experiment for constraining the symmetry energy Esym（ρ） at supra-densities via π^-/π^＋ probe on the external target experiment of phase I （ ETE（I） ） with part coverage at forward angle at HIRFL-CSR is studied for the first time by using the isospin and momentum dependent hadronic transport model IBUU04. Based on the transport simulation with Au＋Au collisions at 400 MeV/u, it is found that the differential π^-/π^＋ ratios are more sensitive to Esym（ρ） at forward angles in laboratory reference, compared with the total yield ratio widely proposed. The insufficient coverage at lower transverse momentum maintains the sensitivity of the dependence of π^-/π^＋ ratio on the Esym（ρ） at high density, indicating that the ETF （I） under construction in Lanzhou provides the possibility of performing the experiment for probing the asymmetric nuclear equation of state.     

N2HF体系的结构与势能函数

用QCISD/6-311++G方法对N2HF体系进行优化得到其基态的平衡几何结构,属于C∞v构型,(1∑)态.计算表明N2HF分子是一特殊的van der Waals分子.应用多体项展式方法,导出了N2HF分子的解析势能函数,该函数正确的复现了N2HF体系的平衡结构及能量变化.势能面的静态特征表明:N2+HF→N2-HF反应是一个有阈能的反应,即是需活化能的反应,反应过程需克服144.21 kJ/mol的势垒.然后,就N2HF→N2+HF反应机理进行了讨论.     

Beam transport design for a 1 MeV prototype dielectric wall accelerator

The beam transport design of a novel proton dielectric wall accelerator is introduced in this paper. The protons will be accelerated from 40 keV to nearly 1 MeV under an accelerating gradient that is as high as 20 MV/m. A consideration of the beam line as well as the transport simulation is presented. The influences of the injection timing jitter and the accelerating pulse timing jitter are also discussed.     

Further investigations of the low-lying electronic states of AsO~+ radical

The high level quantum chemistry ab inito multi-reference configuration interaction （MRCI） method with large V5Z basis set is used to calculate the spectroscopic properties of the 15 A-S electronic states （X1∑＋, A I П, 1 △, 1 ∑, 3∑＋, 3П, 3△, 3△ , 5∑＋, 5П, 5△, 1П （II）, ofAsO＋ radical correlated to the dissociation limit As＋（3pg） ＋ O（3pg） and As＋（IDg） ＋ O（1Dg）. In order to obtain better potential curves and more accurate spectroscopic properties, the Davidson modification is taken into account. With the potential energy curves （PECs） determined here, vibrational levels G（v） and inertial rotation constants Bu are computed for all the bound electronic states when the rotational quantum number J equals zero （J = 0）. Except for the states X1∑＋, A1П , it is the first time that the multi-reference configuration calculation has been used on the 13 A-S electronic states of the AsO＋ radical. The potential energy curves of all the A-S electronic states are depicted according to the avoided crossing rule of the same symmetry. Spin-orbit coupling effect （SOC） is introduced into the states X1 ∑＋, A1 П, 3П to consider its effects on the spectroscopic properties. Transition dipole moments （TDMs） from A1П 1, 3 П1 states to the ground state X1∑0＋ are predicted as well.     

Nuclear structure around 80Zr

Recent years have witnessed intense activity concerning the study of nuclei with equal numbers of neutrons and protons （N = Z）. Exotic properties have been exhibited in the N = Z nuclei, especially in those with atomic masses around 80. In the present paper, the projected shell model（PSM）together with a relativistic Hartree-Bogoliubov （RHB） theory is used to study the nuclear structure near the N = Z line in the mass A ≈ 80 region. For three Zr isotopes 80,82,84Zr, the projected potential energy surfaces and ground state bands are calculated. It is shown that shape coexistence occurs in all of these nuclei. Moreover, we find that the residual neutron-proton interaction strongly affects the ground state band of 80Zr; however, it slightly modifies those of 82Zr and 84Zr.     

Experimental studies of THGEM in different Ar/CO2 mixtures

In this paper, the performance of a type of domestic THGEM （THick Gaseous Electron Multiplier） working in Ar/CO2 mixtures is reported in detail. This kind of single THGEM can provide a gain range from 100 to 1000, which is very suitable for application in neutron detection. In order to study its basic characteristics as a reference for the development of a THGEM based neutron detector, the counting rate plateau, the energy resolution and the gain of the THGEM have been measured in different Ar/CO2 mixtures with a variety of electrical fields. For the Ar/CO2（90%/10%） gas mixture, a wide counting rate plateau is achieved from 720 V to 770 V, with a plateau slope of 2.4%/100 V, and an excellent energy resolution of about 22% is obtained at the 5.9 keV full energy peak of the 55Fe X-ray source.