Existence of Al2F-7^- in molten MF–AlF3(M = K, Cs) systems as determined by Raman spectroscopy and structural simulation

The molten mixtures of alkali metal fluorides and aluminum fluoride are applied as aluminum electrolytes or brazing fluxes.However,the presence of Al2F-7^-in such molten systems is disputed.In the present study,MF-AlF3(M=K,Cs)systems with molar ratios<1 were studied by in-situ Raman spectroscopy and molecular simulation.The results show that,in addition to AlF6^(3-),AlF5^(2-),and AlF4^-,the systems also contained Al2F-7^-.The characteristic bands in the Raman spectra belonging to Al2F-7^-were located at about 225 cm^-1,315 cm^-1,479 cm^-1,and 720 cm^-1.There are two possible structures of Al2F-7^-,which belong to the D3d and D3hpoint groups.Both of these structures are linear,and their single-point energies were found to differ by only 0.31 kcal/mol.

Molecular dynamics simulation of relationship between local structure and dynamics during glass transition of Mg_7Zn_3 alloy

The rapid solidification process of Mg7Zn3 alloy was simulated by the molecular dynamics method. The relationship between the local structure and the dynamics during the liquid-glass transition was deeply investigated. It was found that the Mg-centered FK polyhedron and the Zn-centered icosahedron play a critical role in the formation of Mg7Zn3 metallic glass. The self-diffusion coefficients of Mg and Zn atoms deviate from the Arrhenius law near the melting temperature and then satisfy the power law. According to the time correlation functions of mean-square displacement, incoherent intermediate scattering function and non-Gaussian parameter, it was found that the β-relaxation in Mg7Zn3 supercooled liquid becomes more and more evident with decreasing temperature, and the α-relaxation time rapidly increases in the VFT law. Moreover, the smaller Zn atom has a faster relaxation behavior than the Mg atom. Some local atomic structures with short-range order have lower mobility, and they play a critical role in the appearance of cage effect in theβ-relaxation regime. The dynamics deviates from the Arrhenius law just at the temperature as the number of local atomic structures begins to rapidly increase. The dynamic glass transition temperature （Tc） is close to the glass transition point in structure （TgStr）.

Numerical Simulation Study on the Detection of Weak Structural Plane of Rock Slope by Using 3D Electrical Resistivity Tomography

The weak structure plane is an important factor affecting the stability of rock slope, and detecting the spatial structure of the weak structural plane is beneficial to analyze the stability of the slope and estimate the quantity of the landslide. Based on 3D electrical resistivity tomography, a model of rock slope with weak structure plane is established, and the characteristics of three-dimensional resistivity imaging of weak structure plane under different ground water conditions are simulated. The results show that the weak structural plane has a better reflection in 3D electrical resistivity tomography;the distribution of weak structural plane of 3D resistivity imaging can be roughly determined under different ground water conditions;the three-dimensional electrical resistivity tomography is feasible in the detection of weak structural plane of rock slope.

Numerical simulations of full-wave fi elds and analysis of channel wave characteristics in 3-D coal mine roadway models

Currently, numerical simulations of seismic channel waves for the advance detection of geological structures in coal mine roadways focus mainly on modeling two- dimensional wave fields and therefore cannot accurately simulate three-dimensional （3-D） full-wave fields or seismic records in a full-space observation system. In this study, we use the first-order velocity-stress staggered-grid finite difference algorithm to simulate 3-D full-wave fields with P-wave sources in front of coal mine roadways. We determine the three components of velocity Vx, Vy, and Vz for the same node in 3-D staggered-grid finite difference models by calculating the average value of Vy, and Vz of the nodes around the same node. We ascertain the wave patterns and their propagation characteristics in both symmetrical and asymmetric coal mine roadway models. Our simulation results indicate that the Rayleigh channel wave is stronger than the Love channel wave in front of the roadway face. The reflected Rayleigh waves from the roadway face are concentrated in the coal seam, release less energy to the roof and floor, and propagate for a longer distance. There are surface waves and refraction head waves around the roadway. In the seismic records, the Rayleigh wave energy is stronger than that of the Love channel wave along coal walls of the roadway, and the interference of the head waves and surface waves with the Rayleigh channel wave is weaker than with the Love channel wave. It is thus difficult to identify the Love channel wave in the seismic records. Increasing the depth of the receivers in the coal walls can effectively weaken the interference of surface waves with the Rayleigh channel wave, but cannot weaken the interference of surface waves with the Love channel wave. Our research results also suggest that the Love channel wave, which is often used to detect geological structures in coal mine stopes, is not suitable for detecting geological structures in front of coal mine roadways. Instead, the Rayleigh channel wave can be used for the advance detection of geological structures in coal mine roadways.

SIMULATION OF 3-D DEFORMATION AND MATERIAL FLOW DURING ROLL FORGING PROCESS USING SYSTEM OF OVAL-ROUND GROOVE

Basing on the analysis of the traits of the roll forging process, a system-model of computer simulation has been established. Three-dimensional rigid-plastic FEM has been used for the simulation of the deformation process in the oval and round pass rolling, including the entering, rolling, and separating stages. The analysis was conducted using the Deform-3D ver.5.0 code. The important information concerned with the deformation area characteristic, material flow, and velocity field has been presented. Otherwise, the location of the neutral plane in the deformation area was shown clearly.

3-D fracture network dynamic simulation based on error analysis in rock mass of dam foundation

Accurate 3-D fracture network model for rock mass in dam foundation is of vital importance for stability,grouting and seepage analysis of dam foundation.With the aim of reducing deviation between fracture network model and measured data,a 3-D fracture network dynamic modeling method based on error analysis was proposed.Firstly,errors of four fracture volume density estimation methods(proposed by ODA,KULATILAKE,MAULDON,and SONG)and that of four fracture size estimation methods(proposed by EINSTEIN,SONG and TONON)were respectively compared,and the optimal methods were determined.Additionally,error index representing the deviation between fracture network model and measured data was established with integrated use of fractal dimension and relative absolute error(RAE).On this basis,the downhill simplex method was used to build the dynamic modeling method,which takes the minimum of error index as objective function and dynamically adjusts the fracture density and size parameters to correct the error index.Finally,the 3-D fracture network model could be obtained which meets the requirements.The proposed method was applied for 3-D fractures simulation in Miao Wei hydropower project in China for feasibility verification and the error index reduced from 2.618 to 0.337.

3-D seismic interpretation of stratigraphic and structural features in the Upper Jurassic to Lower Cretaceous sequence of the Gullfaks Field,Norwegian North Sea:A case study of reservoir development

The 3-D seismic dataset is a key tool to analyze and understand the mechanism of structural and stratigraphic hydrocarbon(HC)trapping in the subsurface.Conventionally used subsurface seismic characterization methods for fractures are based on the theory of effective anisotropy medium.The aim of this work is to improve the structural images with dense sampling of 3-D survey to evaluate structural and stratigraphic models for reservoir development to predict reservoir quality.The present study of the Gullfaks Field,located in the Norwegian North Sea Gullfaks sector,identifies the shallowest structural elements.The steepness of westward structural dip decreases eastward during the Upper Jurassic to Lower Cretaceous deposition.Reservoir sands consist of the Middle Jurassic deltaic deposits and Lower Jurassic fluvial channel and delta plain deposits.Sediment supply steadily prevails on sea-level rise and the succession displays a regressive trend indicated by a good continuous stacking pattern.The key factor for the development of reservoirs in the Gullfaks Field is fault transmissibility with spatially distributed pressure.The majority of mapped faults with sand-to-sand contacts are non-sealing,which provide restriction for the HC flow between the fault blocks.The traps for HC accumulation occur between the post-rift and syn-rift strata,i.e.antiform set by extensional system,unconformity trap at the top of syndeposition,and structural trap due to normal faults.Overall reservoir quality in the studied area is generally excellent with average 35%porosity and permeability in the Darcy range.Our findings are useful to better understand the development of siliciclastic reservoirs in similar geological settings worldwide.

Simulation of subcritical flow pattern in 180° uniform and convergent open-channel bends using SSIIM 3-D model

In meandering rivers, the flow pattern is highly complex, with specific characteristics at bends that are not observed along straight paths. A numerical model can be effectively used to predict such flow fields. Since river bends are not uniform-some are divergent and others convergent-in this study, after the SSIIM 3-D model was calibrated using the result of measurements along a uniform 180° bend with a width of 0.6 m, a similar but convergent 180v bend, 0.6 m to 0.45 m wide, was simulated using the SSI1M 3-D numerical model. Flow characteristics of the convergent 180° bend, including lengthwise and vertical velocity profiles, primary and secondary flows, lengthwise and widtbwise slopes of the water surface, and the helical flow strength, were compared with those of the uniform 180° bend. The verification results of the model show that the numerical model can effectively simulate the flow field in the uniform bend. In addition, this research indicates that, in a convergent channel, the maximum velocity path at a plane near the water surface crosses the channel＇s centerline at about a 30° to 40° cross-section, while in the uniform bend, this occurs at about the 50° cross-section. The varying range of the water surface elevation is wider in the convergent channel than in the uniform one, and the strength of the helical flow is generally greater in the uniform channel than in the convergent one. Also, unlike the uniform bend, the convergent bend exhibits no rotational cell against the main direction of secondary flow rotation at the 135° cross-section.

COMPUTER SIMULATION OF GRAIN BOUNDARY STRUCTURES IN Ni_3Al

The embedded atom type potentials and static relaxation method combined with steepest gra- dient computational technique have been used to simulate the grain boundary cohesive ener- gies,the distribution of electron density and stress field in the grain boundary,region,and oth- er related problems of[100],[110]and[111]symmetric tilt grain boundaries in Ni_3Al with different grain boundary geometrical index and composition.Their relations with the segrega- tion or boron,behaviors or the grain boundary,and especially the stoichiometrical effect of B induced ductility have also been studied and discussed.

COMPUTER SIMULATION OF STRUCTURE OF La-LaCl_3-KCl MELT

The structure of the La-LaCl_3-KCl molten system at 1223K has been investigated by computer simulation using Monte Carlo method.The partial radial distribution functions of some ion pair as well as the potential and internal energy of the system at 1223K have been calculated.The results implies that about 50% of La(Ⅲ)is six coordinated and LaCl_4^(2-) tetrahedron is the predominant configuration for La(Ⅱ). It is also concluded that the distribution of free space in the molten system is not uniform.There exist many fissures and empty holes in the molten salt.

3-D Simulation Study on Seismic Response of Bridge Piles in Landslide

The anti-slide support structure is widely used in the anti-seismic reinforcement of bridge foundations,but related experimental research was processing slowly. Based on the prototype of the Jiuzhaigou bridge at the Chengdu-Lanzhou Railway,a 3-D simulation model was established on the basis of the shaking table model test,and the rationality of the dynamic analysis model was verified by indicators such as the bending moment of the bridge piles,peak soil pressure,and PGA amplification factors. The results show that the inertia force of the bridge pier has an important influence on the deformation of the pile foundation. The bending moment and shearing force are larger in lateral bridge piles,and the maximum value is near the pile top. The PGA amplification factor is stronger in the back of the rear anti-slide piles and so is it in front of the bridge pier,and the soil is prone to slip and damage. The bedrock is rigid and the dynamic response is maintained at a low level. The anti-slide piles in the rear row play a major role in the anti-seismic reinforcement design,and the anti-slide piles in the front row can be used as an auxiliary support structure.

3-D Finite-Element Numerical Simulation of Centrifugal Induction Electrosalg Casting Solidification Process

A 3-D finite-element numerical simulation model of temperature field for CIESC casting solidification process was developed with the aid of ANSYS software and a series of corresponding experiments were made. The results showed that the good agreement was obtained between the numerical simulation and the experiments. Based on the numerical simulation results, the characteristics of temperature distribution in the castings during CIESC solidification process were analyzed and summarized. According to the G/R-1/2 method and numerical simulation results, there is no any shrinkage defect in the CIESC casting and structure or casting is fine and compact.

SYNTHESIS AND STRUCTURE OF A LINEAR TRIVANADIUM COMPOUND(Ph_4P)[V_3(OC_6H_4S-o)_6]-SIMULATION OF THE VANADIUM SITE OF ALTERNATIVE NITROGENASE

Compound(Ph_4P)[V_3MP_6](MPH_2=o-HOC_6H_4SH)was obtained by reaction of VCl_3 and Na_2MP in ethanol in the presence of Ph_4PBr.It is triclinic and crystallizes in space group P1,fw=1237.3,a=14.127(4), b=14.342(4),c=15.878(4);α=65.08(2),β=73.09(2),T=78.68(2)°;V=2781.3~3, Z=2,d_c=1.48 g/cm^3.Final R factor is 0.063.The three vanadium atoms are linearly arranged and bridged by the oxygen atoms and terminally chelated by the thiolato-atoms of the six MP^2-ligands in pseudo-S_6 symmetry.

Imaging 3-D crustal P-wave velocity structure of western Yunnan with bulletin data

Western Yunnan is a region with intensive tectonic activity and serious earthquake risk. It is of significant importance to study three dimensional crustal structure of this region to understand the tectonic setting and disaster mechanism. Densification and digitalization of seismic networks in this region provides an opportunity to study the velocity structure with bulletin data. In this study, we collect P-wave data of 10 403 regional earthquakes recorded by 79 seismic stations from January 2008 to December 2010. In addition to first arrivals data （Pg with epieentral distance less than 200 km and Pn）, the Pg （or P） data with epicentral distance more than 200 km are also considered as later direct arrivals in the tomographic inversion. We also compare the quantity and the quality of the seismic data before 2010 and after 2010. The test results show that adding the follow-up Pg phase can effectively improve the inversion ability of crustal imaging, and quantity and the data quality are significantly improved since 2010. The tomographie results show that： （1） The Honghe fault zone, which is the major fault systems in this region, may cut through the entire crust, and the velocity contrasts between two sides at lower crust beneath the Honghe fault are estimated at higher than 10%, while the velocity difference below Nujiang fault zone extends only in the upper crust; （2） Most of the earthquakes in the region occurred at the interface of high-velocity media and low-velocity media, i.e., the areas with high velocity gradient, which has been validated in other areas.

3-D velocity structure in the central-eastern part of Qilianshan

The 3-D velocity tomography image of the central-eastern part of Qilianshan is obtained by the joint inversion of 3-D velocity structure and focal parameters based on the S-P data of micro-earthquakes recorded by the digital seismic network set up for a Sino-French cooperation program since 1996. The inversed velocity structure does primarily reflect some important features of the deep structure in the region and provide the scientific background for the further study of active tectonic structure and the calculation of earthquake parameters.

A study on 3-D velocity structure of crust and upper mantle in Sichuan -Yunnan region, China

Based on the first arrival P and S data of 4 625 regional earthquakes recorded at 174 stations dispersed in the Yunnan and Sichuan Provinces, the 3-D velocity structure of crust and upper mantle in the region is determined, incorporating with previous deep geophysical data. In the upper crust, a positive anomaly velocity zone exists in the Sichuan basin, whereas a negative anomaly velocity zone exists in the western Sichuan plateau. The boundary between the positive and negative anomaly zones is the Longmenshan fault zone. The images of lower crust and upper mantle in the Longmenshan fault, Xianshuihe fault, Honghe fault and others show the characteristic of tectonic boundary, indicating that the faults likely penetrate the Moho discontinuity. The negative velocity anomalies at the depth of 50 km in the Tengchong volcanic area and the Panxi tectonic zone appear to be associated with the temperature and composition variations in the upper mantle. The overall features of the crustal and the upper mantle structures in the SichuanYunnan region are the lower average velocity in both crust and uppermost mantle, the large crustal thickness variations, and the existence of high conductivity layer in the crust or/and upper mantle, and higher geothermal value. All these features are closely related to the collision between the India and the Asia plates. The crustal velocity in the SichuanYunnan rhombic block generally shows normal value or positive anomaly, while the negative anomaly exists in the area along the large strike-slip faults as the block boundary. It is conducive to the crustal block side-pressing out along the faults. In the major seismic zones, the seismicity is relative to the negative anomaly velocity. Most strong earthquakes occurred in the upper-mid crust with positive anomaly or normal velocity, where the negative anomaly zone generally exists below.

定向凝固条件下Ti_(3)Al合金中梯度纳米结构的形成机制与力学行为——原子尺度研究

通过分子动力学(MD)模拟方法对Ti_(3)Al合金在定向凝固条件下的生长机理进行系统研究,并通过对比纳米晶(NG)、粗晶(CG)和梯度纳米晶(GNG)合金,研究Ti_(3)Al合金的结构力学性能。结果表明,在凝固过程中Ti_(3)Al相优先生长为等轴晶组织,随后逐渐演变为柱状粒,并最终形成梯度纳米晶结构。此时,晶粒在与凝固方向平行的方向优先生长。此外,研究还发现,相较于NG和CG结构,GNG结构定向凝固合金具有更高的抗拉强度和更好的延展性。GNG结构不仅有效抑制了小晶粒区域的应变局域化和晶粒生长,而且促进了较大晶粒区域的位错形成,从而获得更好的力学性能。

Filling Simulation of Three-dimension Braided Composite in Resin Transfer Molding

This paper measured permeability of three-dimension braided preform by radial technology. The results show that principal permeability tensor coincided with their braiding axial direction. The software of one dimensional flow filling mold was designed using Visual C++ language. Filling time is predicted and validated. The result showed that the filling time of the mold centerline agrees with the prediction value. The filling time of the mould edge is shorter than that of the prediction. An actual plate of 3D braided preform/ modified polyarylacetylene composite is produced according to prediction value and validation analysis.

Synthesis, Structure, and Luminescent Property of a 3-D Strontium Complex [Sr_3(pda)_2(Hpda)_2(H2O)_2]_n·2nH_2O

The title complex [Sr3（pda）2（Hpda）2（H2O）2]n·2nH2O（H2pda = pyridine-2,6-dicar- boxylic acid） has been prepared under solvothermal conditions. It has been characterized by X-ray single-crystal diffraction, IR and elemental analysis. The crystal belongs to the monoclinic system, space group P21/c with a = 10.3795（8）, b = 9.2225（7）, c = 18.5726（14） , β = 104.377（2）o, V = 1722.2（2） 3, C28H22N4O20Sr3, Mr = 997.36, Z = 2, Dc = 1.923 g/cm3, μ = 4.722 mm-1, F（000） = 984, the final R = 0.0269 and wR = 0.0538. This complex possesses a 3-D structure which is constructed from 1-D chain motifs linked by carboxylate groups. The luminescent property of the title complex has been investigated.

Synthesis,Crystal Structure and Antitumor Activity of a New 3H-Phenanthro-[2,1-d]imidazole Derivative of Dehydroabietic Acid

The title compound （CI9H24BrN302, 3） was synthesized from dehydroabietic acid and its crystal structure was determined by single-crystal X-ray diffraction. The compound is of monoclinic system, slSace group C2 with a = 24.830（5）, b = 7.1410（14）, c = 13.981（3） A, p = 107.68（3）°, Z = 4, V= 2361.9（8） A3, Mr = 482.42, Dc = 1.357 Mg/m3, S = 1.003,μ = 1.772 mm1, F（000） = 1008, the final R = 0.0660 and wR = 0.1402 for 2244 observed reflections （I 〉 2o（/））. The crystal structure is stabilized by four hydrogen bonds （O（W）-H（WA）...O（3）, O（W）-H（WB）...O（1）, N（2）-H（2A）...O（W） and N（3）-H（3A）...N（1）） formed among the title compound, the crystal water and acetone molecules. The preliminary antitumor assay showed the title compound exhibited considerable inhibitory activity against HepG2 and SMMC-7721 cell lines with the ICs0 values of 17.1 and 10.2 μM, respectively.