Influence of air pressure on mechanical effect of laser plasma shock wave

The influence of air pressure on mechanical effect of laser plasma shock wave in a vacuum chamber produced by a Nd:YAG laser has been studied. The laser pulses with pulse width of 10ns and pulse energy of about 320mJ at 1.06$\mu $m wavelength is focused on the aluminium target mounted on a ballistic pendulum, and the air pressure in the chamber changes from $2.8\times 10^{3}$ to 1.01$\times $10$^{5 }$Pa. The experimental results show that the impulse coupling coefficient changes as the air pressure and the distance of the target from focus change. The mechanical effects of the plasma shock wave on the target are analysed at different distances from focus and the air pressure.     

Structural Evolution of Compressing Amorphous Ice

Molecular dynamics simulation is employed to study structural evolution during compressing low density amorphous ice from one atmosphere to 2.5 GPa. The calculated results show that high density amorphous ice is formed under intermediate pressure of about 1.0GPa and O-O-O angle ranges from about 83°to 113° and O-H…O is bent from 112° to 160°The very high density amorphous ice is also formed under the pressure larger than 1.4 GPa and interstitial molecules are found in 0.3-0.4 A just beyond the nearest O-O distance. Low angle O-H… O disappears and it is believed that these hydrogen bonds are broken or re-bonded under high pressures.     

Molecular dynamics study of ice structural evolution

Molecular dynamics simulation is employed to study the structural evolution of low density amorphous ice during its compression from one atmosphere to 2.5 GPa. Calculated results show that high density amorphous ice is formed at an intermediate pressure of -1.0 GPa; the O-O-O bond angle ranges from 83° to 113°, and the O-H… O bond is bent from 112° to 160°. Very high density amorphous ice is obtained by quenching to 80 K and decompressing the ice to ambient pressure from 160 K/1.3 GPa or 160 K/1.7 GPa; and the next-nearest O-O length is found to be 0.310 nm, just 0.035 nm beyond the nearest O-O distance of 0.275 nm.     

Structures of high-density and low-density water

The three site-site partial structure factors for water have been measured as a function of pressure, using neutron diffraction, at a temperature of 268 K. It is found that the measured structure functions imply a continuous transformation with increasing pressure from a low-density form of water ( rho(L) approximately 0.0295 molecules/A(3)), with an open, hydrogen-bonded tetrahedral structure, to a high-density form of water ( rho(H) approximately 0.0402 molecules/A(3)), with nontetrahedral O-O-O angles and a collapsed second coordination shell, which implies broken hydrogen bonds between the first and second coordination shells.     

Central black hole mass determination for blazars

In this paper, we use a method to determine some basic parameters for the $\gamma$-ray loud blazars. The parameters include the central black mass ($M$), the boosting factor ($\delta$), the propagation angle (${\it {\it\Phi}}$), the distance along the axis to the site of the $\gamma$-ray production ($d$). A sample including 32 $\gamma$-ray loud blazars with available variability time scales has been used to discuss the above properties. In this method, the $\gamma$-ray energy, the emission size and the property of the accretion disc determine the absorption effect. If we take the intrinsic $\gamma$-ray luminosity to be $\lambda$ times the Eddington luminosity, i.e. $L_{\gamma}^{\rm in}=\lambda{L_{\rm Edd}}$, then we have the following results: the mass of the black hole is in the range of $(0.59-67.99)\times10^{7}M_{\odot} \ (\lambda=1.0)$ or $(0.90-104.13)\times10^{7}M_{\odot} \ (\lambda=0.1)$; the boosting factor ($\delta$) in the range of In this paper, we use a method to determine some basic parameters for the $\gamma$-ray loud blazars. The parameters include the central black mass ($M$), the boosting factor ($\delta$), the propagation angle (${\it {\it\Phi}}$), the distance along the axis to the site of the $\gamma$-ray production ($d$). A sample including 32 $\gamma$-ray loud blazars with available variability time scales has been used to discuss the above properties. In this method, the $\gamma$-ray energy, the emission size and the property of the accretion disc determine the absorption effect. If we take the intrinsic $\gamma$-ray luminosity to be $\lambda$ times the Eddington luminosity, i.e. $L_{\gamma}^{\rm in}=\lambda{L_{\rm Edd}}$, then we have the following results: the mass of the black hole is in the range of $(0.59-67.99)\times10^{7}M_{\odot} \ (\lambda=1.0)$ or $(0.90-104.13)\times10^{7}M_{\odot} \ (\lambda=0.1)$; the boosting factor ($\delta$) in the range of In this paper, we use a method to determine some basic parameters for the $\gamma$-ray loud blazars. The parameters include the central black mass ($M$), the boosting factor ($\delta$), the propagation angle (${\it {\it\Phi}}$), the distance along the axis to the site of the $\gamma$-ray production ($d$). A sample including 32 $\gamma$-ray loud blazars with available variability time scales has been used to discuss the above properties. In this method, the $\gamma$-ray energy, the emission size and the property of the accretion disc determine the absorption effect. If we take the intrinsic $\gamma$-ray luminosity to be $\lambda$ times the Eddington luminosity, i.e. $L_{\gamma}^{\rm in}=\lambda{L_{\rm Edd}}$, then we have the following results: the mass of the black hole is in the range of $(0.59-67.99)\times10^{7}M_{\odot} \ (\lambda=1.0)$ or $(0.90-104.13)\times10^{7}M_{\odot} \ (\lambda=0.1)$; the boosting factor ($\delta$) in the range of In this paper, we use a method to determine some basic parameters for the $\gamma$-ray loud blazars. The parameters include the central black mass ($M$), the boosting factor ($\delta$), the propagation angle (${\it {\it\Phi}}$), the distance along the axis to the site of the $\gamma$-ray production ($d$). A sample including 32 $\gamma$-ray loud blazars with available variability time scales has been used to discuss the above properties. In this method, the $\gamma$-ray energy, the emission size and the property of the accretion disc determine the absorption effect. If we take the intrinsic $\gamma$-ray luminosity to be $\lambda$ times the Eddington luminosity, i.e. $L_{\gamma}^{\rm in}=\lambda{L_{\rm Edd}}$, then we have the following results: the mass of the black hole is in the range of $(0.59-67.99)\times10^{7}M_{\odot} \ (\lambda=1.0)$ or $(0.90-104.13)\times10^{7}M_{\odot} \ (\lambda=0.1)$; the boosting factor ($\delta$) in the range of In this paper, we use a method to determine some basic parameters for the $\gamma$-ray loud blazars. The parameters include the central black mass ($M$), the boosting factor ($\delta$), the propagation angle (${\it {\it\Phi}}$), the distance along the axis to the site of the $\gamma$-ray production ($d$). A sample including 32 $\gamma$-ray loud blazars with available variability time scales has been used to discuss the above properties. In this method, the $\gamma$-ray energy, the emission size and the property of the accretion disc determine the absorption effect. If we take the intrinsic $\gamma$-ray luminosity to be $\lambda$ times the Eddington luminosity, i.e. $L_{\gamma}^{\rm in}=\lambda{L_{\rm Edd}}$, then we have the following results: the mass of the black hole is in the range of $(0.59-67.99)\times10^{7}M_{\odot} \ (\lambda=1.0)$ or $(0.90-104.13)\times10^{7}M_{\odot} \ (\lambda=0.1)$; the boosting factor ($\delta$) in the range of $0.16-2.09(\lambda=1.0)$ or $0.24-2.86\ (\lambda=0.1)$; the angle (${\it\Phi}$) in the range of $9.53^{\circ}-73.85^{\circ}\ (\lambda=1.0)$ or $7.36^{\circ}-68.89^{\circ}\ (\lambda=0.1)$; and the distance ($d/R_{\rm g}$) in the range of $22.39-609.36\ (\lambda=1.0)$ or $17.54-541.88\ (\lambda=0.1)$.     

水玻璃化过程的氢键结构特性

为了解玻璃化过程氢键结构特性,采用分子模拟的手段计算了三种压力下的水玻璃化过程氢键的角度、距离、生命期和数量.计算结果显示:(i)氢键角度呈现泊松分布的特征,随着温度降低分布氢键角度分布范围变窄,峰值变高,在0～13°范围,随温度降低,分布数值变大;而在大于13°,随温度降低,分布数值变小;(ii)氢键距离也呈现泊松分...     

激光诱导等离子体对水OH伸缩振动受激拉曼散射的影响

利用532 nm脉冲激光进行水的受激拉曼散射研究,通过改变激光焦点与水-空气界面的距离,获得截然不同的OH伸缩振动受激斯托克斯和反斯托克斯谱线.焦点距水-空气界面大于20 mm时,只存在±3400cm-1的斯托克斯和反斯托克斯谱线;焦点距离水-空气界面小于20 mm时,存在±3000和±3400cm-1的斯托克斯和反斯托克斯谱线;继续缩小焦点与水-空气界面的距离,3000 cm-1谱线被增强,而3400 cm-1谱线被削弱.研究结果表明,激光诱导水产生的等离子体增强了局部水分子的氢键,导致OH伸缩振动红移,同时过剩电子增强了水的OH伸缩振动受激拉曼散射.     

The role of hydrogen in hydrogenated microcrystalline silicon film and in deposition process with VHF-PECVD technique

The role of hydrogen in hydrogenated microcrystalline silicon ($\mu $c-Si:H) thin films in deposition processes with very high frequency plasma-enhanced chemical vapour deposition (VHF-PECVD) technique have been investigated in this paper. With \textit{in situ} optical emission spectroscopy (OES) diagnosis during the fabrication of $\mu $c-Si:H thin films under different plasma excitation frequency $\nu _{\rm e }$ (60MHz--90MHz), the characteristic peak intensities ($I_{{\rm SiH}^*}$, $I_{{\rm H}\alpha^*}$ and $I_{{\rm H}\beta ^*}$) in SiHVHF-PECVD技术 氢化微晶硅 光发射光谱 薄膜学VHF-PECVD technique, hydrogenated microcrystalline silicon, role of hydrogen, optical emission spectroscopyProject supported by the Natural Science Foundation of Guangdong Province, China (Grant No 05300378), the State Key Development Program for Basic Research of China (Grant Nos G2000028202 and G2000028203) and the Program on Natural Science of Jinan University, Guangzhou, China (Grant No 51204056).2005-11-252005-11-252006-01-05The role of hydrogen in hydrogenated microcrystalline silicon （μc-Si：H） thin films in deposition processes with very high frequency plasma-enhanced chemical vapour deposition （VHF-PECVD） technique have been investigated in this paper. With in situ optical emission spectroscopy （OES） diagnosis during the fabrication of μc-Si：H thin films under different plasma excitation frequency Ve （60MHz-90MHz）, the characteristic peak intensities （IsiH＊, IHα＊ and IHβ＊ ） in SiH4＋H2 plasma and the ratio of （IHα＊ ＋ IHβ＊ ） to IsiH＊ were measured; all the characteristic peak intensities and the ratio （IHα＊ ＋ IHβ＊ ）/IsiH＊ are increased with plasma excitation frequency. It is identified that high plasma excitation frequency is favourable to promote the decomposition of SiH4＋H2 to produce atomic hydrogen and SiHx radicals. The influences of atomic hydrogen on structural properties and that of SiHx radicals on deposition rate of μc-Si：H thin films have been studied through Raman spectra and thickness measurements, respectively. It can be concluded that both the crystalline volume fraction and deposition rate are enhanced with the increase of plasma excitation frequency, which is in good accord with the OES results. By means of FTIR measurements, hydrogen contents of μc-Si：H thin films deposited at different plasma excitation frequency have been evaluated from the integrated intensity of wagging mode near 640 cm^-1. The hydrogen contents vary from 4% to 5%, which are much lower than those of μc-Si：H films deposited with RF-PECVD technique. This implies that μc-Si：H thin films deposited with VHF-PECVD technique usually have good stability under light-soaking.     

Elastic scattering of two ground-state N atoms

An interaction potential for an N₂(X¹σ_g⁺) molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z, in the valence range. The potential is used to investigate the elastic scattering of two N atoms at energies from 1.0× 10^-11 to 1.0× 10^-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and the shape of total elastic cross section curve is mainly dominated by the s-partial wave at very low collision energies. Three shape resonances are found in the total elastic cross sections. Concretely, the first one is very sharp and strong. It results from the g-partial-wave contribution and the resonant energy is 3.645× 10^-6 a.u. The second one is contributed by the h-partial wave and the resonant energy is 1.752× 10^-5 a.u. This resonance is broadened by those from the d- and f-partial waves. The third one comes from the l = 6 partial wave contribution and the resonant energy is 3.522× 10^-5 a.u. This resonance is broadened by those from the g- and h-partial waves. The N₂(X¹σ_g⁺) molecular parameters, which are determined at the current theoretical level, achieve very high accuracy due to the employment of the largest correlation-consistent basis set in the valence range.     

高压液态重水的拉曼光谱研究

应用金刚石压腔结合拉曼光谱技术研究了重水在291 K,0.1～800 MPa条件下的拉曼谱图。结果表明：压力增大的过程中,重水的拉曼伸缩振动光谱向低频方向移动,并且频移和压力基本呈线性相关。频移没有突变,没有发生相的转变。将重水的拉曼谱峰分解为代表分子内O—D振动的高频峰和代表分子间氢键振动的低频峰。研究这两种不同类型谱峰的性质,发现代表分子间氢键的低频峰峰面积在不同的压力范围内呈现出不同的变化特征,压力对分子间氢键的影响并不是持续不变的。拉曼峰的峰面积反映的是产生这种拉曼峰的振动的数目,峰面积的变化反映了特征振动数目的变化。由于分子间氢键的强相互作用,水分子总是倾向于形成对称的空间五分子四面体结构,因此最大峰面积代表了最稳定的五分子团簇结构。     

碳纳米胶囊中水分子的分子动力学研究

采用分子动力学方法研究了不同温度下碳纳米胶囊中水分子及其氢键的聚集密度分布,讨论了水分子内部键角及其取向规律.计算结果表明,由于碳纳米胶囊的束缚作用,水分子主要聚集在与胶囊形状相似的三个薄层中,随着温度的升高,聚集密度峰均会展宽并向管壁移动.氢键的分布规律与水分子聚集密度类似并对其取向角分布有明显影响.与通常情况不同,在1000K高温时仍存在相当数量的氢键.在3100 K附近,碳纳米胶囊发生破裂,溢出少量水分子后自动愈合.     

Characteristics of temperature fluctuation in two-dimensional turbulent Rayleigh-Bénard convection

We study the characteristics of temperature fluctuation in two-dimensional turbulent Rayleigh–Benard convection in′a square cavity by direct numerical simulations.The Rayleigh number range is 1×10⁸≤Ra≤1×10¹³,and the Prandtl number is selected as Pr=0.7 and Pr=4.3.It is found that the temperature fluctuation profiles with respect to Ra exhibit two different distribution patterns.In the thermal boundary layer,the normalized fluctuationθrms/θrms,max is independent of Ra and a power law relation is identified,i.e.,θrms/θrms,max～(z/δ)0.99±0.01,where z/δis a dimensionless distance to the boundary(δis the thickness of thermal boundary layer).Out of the boundary layer,when Ra≤5×10⁹,the profiles ofθrms/θrms,max descend,then ascend,and finally drop dramatically as z/δincreases.While for Ra≥1×10¹⁰,the profiles continuously decrease and finally overlap with each other.The two different characteristics of temperature fluctuations are closely related to the formation of stable large-scale circulations and corner rolls.Besides,there is a critical value of Ra indicating the transition,beyond which the fluctuation hθrmsiV has a power law dependence on Ra,given by hθrmsiV～Ra?0.14±0.01.     

Theory of nine elastic constants of biaxial nematics

In this paper, a rotational invariant of interaction energy between two biaxial-shaped molecules is assumed and in the mean field approximation, nine elastic constants for simple distortion patterns in biaxial nematics are derived in terms of the thermal average （Dmn^（l）） （Dm＇n＇^（l＇））, where Dmn^（l） is the Wigner rotation matrix. In the lowest order terms, the elastic constants depend on coefficients Γ,Γ＇, λ, order parameters Q0 = Q0（D00^（2）） ＋Q2（D02^（2）＋D0-2^（2）） and Q2 = Q0（D20^（2）） ＋ Q2（D22^（2）＋D2-2^（2））. Here Γ and Γ＇ depend on the function form of molecular interaction energy vj′j″j （τ12） and probability function fk′k″k （τ12）, where r12 is the distance between two molecules, and λ is proportional to temperature. Q0 and Q2 are parameters related to multiple moments of molecules. Comparing these results with those obtained from Landau-de Gennes theory, we have obtained relationships between coefficients, order parameters used in both theories. In the special case of uniaxial nematics, both results are reduced to a degenerate case where K11=K33.     

Hydrogen bonds: relation between lengths and electron densities at bond critical points

The electron densities for a number of molecules with either inter- or intra-molecular hydrogen bonds are analyzed using the theory of atoms in molecules. The levels of theory used include second order M?ller Plesset and density functional methods. The molecules investigated ranges from small molecules/ions to an alanine octa-peptide. The hydrogen bond length, BL, varies from 1.15 to 3.01 ? and ρ_b, the electron density at the bond critical point, spans the interval 0.0033 to 0.168 (au). We find that the data may be represented by the relation ), where A and B are empirical constants. The relation is compared to a similar relation derived from solid state experiments. Since the ρ_b values are related to the bond strengths, this general relationship may useful for hydrogen bond studies.     

Correlations among hydrogen bonds in liquid water

By performing computer simulations of water with the TIP5P potential we show that structures formed by two or more hydrogen bonds affect the dynamical and static properties of water, especially in the vicinity of freezing temperature. In particular, the short time correlation between two coupled hydrogen bonds cannot be predicted assuming the statistical independence of the single hydrogen bonds. This introduces an additional relaxation time of approximately 9 ps close to the freezing point. We also find that the time persistence of structures formed by several hydrogen bonds (the first solvation shell) correlates with the local density, which is smaller around water molecules with a long-living environment.     

A simulation study of microstructure evolution during solidification process of liquid metal Ni

A molecular dynamics simulation study has been performed for the microstructure evolution in a liquid metal Ni system during crystallization process at two cooling rates by adopting the embedded atom method (EAM) model potential. The bond-type index method of Honeycutt--Andersen (HA) and a new cluster-type index method (CTIM-2) have been used to detect and analyse the microstructures in this system. It is demonstrated that the cooling rate plays a critical role in the microstructure evolution: below the crystallization temperature $T_{\rm c}$, the effects of cooling rate are very remarkable and can be fully displayed. At different cooling rates of $2.0\times10^{13}$\,K\,$\cdot$\,s$^{-1}$ and $1.0\times10^{12}$\,K\,$\cdot$\,s$^{-1}$, two different kinds of crystal structures are obtained in the system. The first one is the coexistence of the hcp (expressed by (12 0 0 0 6 6) in CTIM-2) and the fcc (12 0 0 0 12 0) basic clusters consisting of 1421 and 1422 bond-types, and the hcp basic cluster becomes the dominant one with decreasing temperature, the second one is mainly the fcc (12 0 0 0 12 0) basic clusters consisting of 1421 bond-type, and their crystallization temperatures $T_{\rm c}$ would be 1073 and 1173\,K, respectively.     

Hydrogen-bond dynamics of interior and surface molecules in a water nanocluster: temperature and size effects

Molecular dynamics simulations are employed to investigate the effects of temperature and size on the hydrogen-bond dynamics of interior molecules and surface molecules in a water nanocluster. The flexible three-centred (F3C) water model is invoked in the simulations. To inspect the dynamics of the interior hydrogen bonds and the surface hydrogen bonds, a spherical water nanocluster is modelled and then divided into interior molecules and surface molecules according to the density profile of the water nanocluster. It is observed that at higher temperatures the average number of hydrogen bonds decreases and yields faster hydrogen-bond relaxation for both interior molecules and surface molecules of the water nanocluster. Furthermore, the surface molecules have a lower average number of hydrogen bonds than the interior molecules. The lifetime of the surface hydrogen bonds is slightly longer than that of the interior hydrogen bonds, whereas the hydrogen-bond structural relaxation time of the surface molecules is more obviously slower than that of the interior molecules. Regarding the size effect, a larger water nanocluster is seen to have a larger average number of hydrogen bonds and a longer hydrogen-bond structural relaxation time.     

Superhydrophobic surfaces via controlling the morphology of ZnO micro/nano complex structure

ZnO micro/nano complex structure films, including reticulate papillary nodes, petal-like and flake-hole, have been self-assembled by a hydrothermal technique at different temperatures without metal catalysts. The wettability of the above film surfaces was modified with a simple coating of heptadecafluorodecyltrimethoxy-silane in toluene. After modifying, the surface of ZnO film grown at 50~${^\circ}$C was converted from superhydrophilic with a water contact angle lower than 5$^{\circ}$ to superhydrophobic with a water contact angle of 165$^{\circ}$. Additionally, the surface of reticulate papillary nodes ZnO film grown at 100~${^\circ}$C had excellent superhydrophobicity, with a water contact angle of 173$^{\circ}$ and a sliding angle lower than 2$^{\circ}$. Furthermore, the water contact angle on the surface of petal-like and flake-hole ZnO films grown at 150~${^\circ}$C and 200~${^\circ}$C were found to be 140$^{\circ}$ and 120$^{\circ}$, respectively. The wettability for the samples was found to depend strongly on the surface morphology which results from the growth temperature.     

Core structure and Peierls stress of the 90° dislocation and the 60° dislocation in aluminum investigated by the fully discrete Peierls model

The core structure, Peierls stress and core energy, etc. are comprehensively investigated for the $90^\circ$ dislocation and the $60^\circ$ dislocation in metal aluminum using the fully discrete Peierls model, and in particular thermal effects are included for temperature range $0\leq T \leq 900$ K. For the $90^\circ$ dislocation, the core clearly dissociates into two partial dislocations with the separating distance $D\sim 12$ Å, and the Peierls stress is very small $\sigma_{\rm p}<1$ kPa. The nearly vanishing Peierls stress results from the large characteristic width and a small step length of the $90^\circ$ dislocation. The $60^\circ$ dislocation dissociates into $30^\circ$ and $90^\circ$ partial dislocations with the separating distance $D\sim 11$ Å. The Peierls stress of the $60^\circ$ dislocation grows up from $1$ MPa to $2$ MPa as the temperature increases from $0$ K to $900$ K. Temperature influence on the core structures is weak for both the $90^\circ$ dislocation and the $60^\circ$ dislocation. The core structures theoretically predicted at $T=0$ K are also confirmed by the first principle simulations.     

Laboratory demonstration of geopotential measurement using transportable optical clocks

We report an experimental demonstration of geopotential difference measurement using a pair of transportable $^{40}$Ca$^{+}$ optical clocks (TOC-729-1 and TOC-729-3) in the laboratory, each of them has an uncertainty of $1.3 \times 10^{-17}$ and an instability of $4.8 \times 10^{-15}/\sqrt{ \tau } $. Referenced to a stationary clock of TOC-729-1, the geopotential difference measurements are realized by moving TOC-729-3 to three different locations and the relevant altitude differences are measured with uncertainties at the level of 20 cm. After correcting the systematic shifts (including gravitational red shift), the two-clock frequency difference is measured to be $-0.7(2.2) \times 10^{-17}$, considering both the statistic $(1.0 \times 10^{-17})$ and the systematic $(1.9 \times 10^{-17})$ uncertainties. The frequency difference between these two clocks is within their respective uncertainties, verifying the reliability of transportable $^{40}$Ca$^{+}$ optical clocks at the low level of 10$^{-17}$.