Chemical Nonequilibrium Effects on Flow Field for Reusable Launch Vehicles

High temperature chemical non-equilibrium phenomena have a great effect on the flow field around a reentry vehicle. A set of three dimensional Navier-Stokes equations have been solved by implicit finite volume NND scheme. Both ideal gas viscous flow and chemical non-equilibrium flow are calculated for a spherical-cone at a small angle of attack. The results of the two flows have been compared and the effect of chemical non-equilibrium has been analyzed. The effect of wall material's properties, such as catalysis and radiation were studied. The results are in good agreement with the referenced paper.

Refining near-native protein-protein docking decoys by local resampling and energy minimization

How to refine a near-native structure to make it closer to its native conformation is an unsolved problem in protein-structure and protein-protein complex-structure prediction. In this article, we first test several scoring functions for selecting locally resampled near-native protein-protein docking conformations and then propose a computationally efficient protocol for structure refinement via local resampling and energy minimization. The proposed method employs a statistical energy function based on a Distance-scaled Ideal-gas REference state (DFIRE) as an initial filter and an empirical energy function EMPIRE (EMpirical Protein-InteRaction Energy) for optimization and re-ranking. Significant improvement of final top-1 ranked structures over initial near-native structures is observed in the ZDOCK 2.3 decoy set for Benchmark 1.0 (74% whose global rmsd reduced by 0.5 angstrom or more and only 7% increased by 0.5 angstrom or more). Less significant improvement is observed for Benchmark 2.0 (38% versus 33%). Possible reasons are discussed.

Synthesis and gas transport property of polyimide from 2,2 '-disubstituted biphenyltetracarboxylic dianhydrides (BPDA)

A series of dianhydride monomers, 2,2'-disubstituted-4,4',5,5'-biphenyltetracarboxylic dianhydride (substituents = phenoxy, p-methylphenoxy, p-tert-butylphenoxy, nitro, and methoxy) were synthesized by the nitration of an N-methyl protected 3,3',4,4'-biphenyttetracarboxylic dianhydride (BPDA) and subsequent aromatic nucleophilic substitutions with aroxides (NaOAr) or methoxide. These dianhydrides were polymerized with various aromatic diamines in refluxing m-cresol containing isoquinoline to afford a series of aromatic polyintides. The effects of varying 2,2'-substituents of the dianhydride (BPDA) moiety on the properties of polyimides were investigated. It was found that polyimides from the dianhydrides containing phenoxy, p-methylphenoxy, and p-tert-butylphenoxy side groups possessed excellent solubility and film forming capability whereas polyimides from 2,2'-dinitro-BPDA and 2,2'-dimethoxy-BPDA were less soluble in organic solvent. The soluble polymers formed flexible, tough and transparent films. The films had a tensile strength, elongation at break, and Young's modulus in the ranges 102-168 MPa, 8-21%, 2.02-2.38 GPa, respectively. The polymer gas permeability coefficients (P) and ideal selectivities for N-2, O-2, CO2 and CH4 were determined for the -OAr substituted polyimides. The oxygen permeability coefficient (P-O2) and permselectivity of oxygen to nitrogen (PO2/N-2) of the films were in the ranges 3.4-11.3 barrer and 3.8-4.6, respectively.

Synthesis, properties, and gas permeation performance of cardo poly(arylene ether sulfone)s containing phthalimide side groups

Novel bisphenol monomers (1a-d) containing phthalimide groups were synthesized by the reaction of phenolphthalein with ammonia, methylamine, aniline, and 4-tert-butylanilne, respectively. A series of cardo poly (arylene ether sulfone)s was synthesized via aromatic nucleophilic substitution of 1a-d with dichlorodiphenylsulfone, and characterized in terms of thermal, mechanical and gas transport properties to H-2, O-2, N-2, and CO2. The polymers showed high glass transition temperature in the range 230-296 degrees C, good solubility in polar solvents as well as excellent thermal stability with 5% weight loss above 410 degrees C. The most permeable membrane studied showed permeability coefficients of 1.78 barrers to O-2 and 13.80 barrers to CO2, with ideal selectivity. factors of 4.24 for O-2/N-2 pair and 28.75 for CO2/CH4 pair. Furthermore, the structure-property relationship among these cardo poly(arylene ether sulfone)s had been discussed on solubility, thermal stability, mechanical, and gas permeation properties. The results indicated that introducing 4-tert-butylphenyl group improved the gas permeability of polymers evidently.

Gas separation properties of aromatic polyetherimides from 1,4-bis(3,4-dicarboxyphenoxy)benzene dianhydride and 3,5-diaminobenzic acid or its esters

The gas transport properties of a series polyetherimides, which were prepared from 1,4-bis(3,4-dicarboxyphenoxy)benzene dianhydride (HQDPA) with 1,3-phenylenediamine or 3,5-diaminobenzic acid (DBA) or its esters are reported. The effects of carboxylic group (-COOH) and carboxylic ether groups (-COOR), at five positions of 1,3-phenylenediamine moiety, on H-2, CO2, O-2, and N-2 permeability, diffusivity, and solubility of the polyetherimides were investigated. The gas permeability, diffusion, and solubility coefficients of the polyetherimides containing COOR are bigger than those of HQDPA-PDA, but the ideal separation factors and ideal diffusivity selectivity factors are much smaller than that of HQDPA-PDA because COOR decreases chain segmental packing efficiency and increases chain segmental mobility. The permeability coefficients of HQDPA-DBA to H-2, CO2, and O-2 are bigger than those of HQDPA-PDA; the ideal separation factors for gas pairs H-2/N-2, CO2/N-2, and O-2/N-2 are also much bigger than those of HQDPA-PDA. Both the diffusion coefficients of CO2 and O-2 and the ideal diffusivity selectivity factors for CO2/N-2 and O-2/N-2 are bigger than those of HQDPA-PDA because COOH decreases both chain segmental packing efficiency and chain segmental mobility. The copolyimides, which were prepared from 3,5-diaminobenzic acid and 3,5-diaminobenzic esters, have both high permeability and high permselectivity. (C) 1997 John Wiley & Sons, Inc.

GAS PERMEABILITIES AND PERMSELECTIVITY OF PHOTOCHEMICALLY CROSS-LINKED POLYIMIDES

Photosensitive polyimide BTDA-3MPDA was modified by UV irradiation. The structure of UV-irradiated polyimides was investigated by FTIR and gel fraction measurements. The results showed that longer UV exposure time resulted in a higher extent of crosslinking. The gas permeabilities of hydrogen, oxygen and nitrogen through UV-irradiated polyimides were characterized in a temperature range from 30 degrees C to 90 degrees C. Photocrosslinking resulted in a sharp decline in gas permeability for hydrogen, oxygen, and nitrogen through polyimide in the initial stage of photocrosslinking. Then, as the crosslinked benzophenone percentage amounted to 28-38% for hydrogen, 17-31% for oxygen and 3-28% for nitrogen, the gas permeabilities showed another sharp decline. Gas permselectivity increased significantly with the progress of photocrosslinking, and it can be adjusted in a wide range by controlling the extent of crosslinking. Arrhenius plots of gas permeability for hydrogen and oxygen through UV-irradiated polyimides are straight lines; for nitrogen, however, change in the slope of the straight line is observed and activation energies for hydrogen and oxygen permeation show abrupt increases when crosslinked benzophenone percentage amounts to about 30%. UV-irradiated polyimides with simultaneous high gas permeability and permselectivity make them ideal candidate materials for gas separation. (C) 1995 John Wiley & Sons, Inc.

Rarefied Gas Flows in Micro-Channels

利用基于分子模型的统计模拟方法--信息保存方法(IP)统计模拟了实验条件下微槽道气体流动,仔细讨论了用IP方法模拟长槽道稀薄气流时遇到的问题,并给出了解决的方法,即采取守恒形式的控制方程避免质量流量计算误差积累,并利用超松弛方法使收敛过程加速。将IP计算结果与压力分布和质量流量实验数据进行了比较。

Elasticity, stability, and ideal strength of beta-SiC in plane-wave-based ab initio calculations

On the basis of the pseudopotential plane-wave method and the local-density-functional theory, this paper studies energetics, stress-strain relation, stability, and ideal strength of beta-SiC under various loading modes, where uniform uniaxial extension and tension and biaxial proportional extension are considered along directions [001] and [111]. The lattice constant, elastic constants, and moduli of equilibrium state are calculated and the results agree well with the experimental data. As the four SI-C bonds along directions [111], [(1) over bar 11], [11(1) over bar] and [111] are not the same under the loading along [111], internal relaxation and the corresponding internal displacements must be considered. We find that, at the beginning of loading, the effect of internal displacement through the shuffle and glide plane diminishes the difference among the four Si-C bonds lengths, but will increase the difference at the subsequent loading, which will result in a crack nucleated on the {111} shuffle plane and a subsequently cleavage fracture. Thus the corresponding theoretical strength is 50.8 GPa, which agrees well with the recent experiment value, 53.4 GPa. However, with the loading along [001], internal relaxation is not important for tetragonal symmetry. Elastic constants during the uniaxial tension along [001] are calculated. Based on the stability analysis with stiffness coefficients, we find that the spinodal and Born instabilities are triggered almost at the same strain, which agrees with the previous molecular-dynamics simulation. During biaxial proportional extension, stress and strength vary proportionally with the biaxial loading ratio at the same longitudinal strain.

Application of Electrical Resistance Tomography System to Monitor Gas/Liquid Two-Phase Flow in a Horizontal Pipe

The Electrical Resistance Tomography (ERT) technique possesses great potential in monitoring widely exiting industrial two/multi-phase flow. For vertical pipe flow and inclined pipe flow, some application studies with exciting results have been reported, but there is rarely a paper regarding the application of ERT to horizontal gas/liquid pipe flow. This paper addresses this issue and proposes a smart method, Liquid Level Detection method, to conventional ERT system. The enhanced ERT system using the new method can monitor horizontal pipe flow effectively and its application is no longer restricted by the flow conditions. Some experimental results from monitoring an air/water slug pipe flow are presented.

Characteristics of Micronozzle Gas Flows

The fluid characteristics of gas flows in the micronozzle whose throat height is 20 μm were investigated by the direct simulation Monte Carlo (DSMC) method. In a series of cases, the dependence of mass flux on the pressure difference was gained, and the DSMC's results show good agreement with the experimental data. The comparison of mass flux and the Mach number contours between the DSMC and Navier-Stokes equations adding slip boundary also reveals quantitatively that the continuum model will be invalid gradually even when the average Knudsen number is smaller than 0.01. As one focus of the present paper, the phenomenon of the multiple expansion-compression waves that comes from the nozzle's divergent part was analyzed in detailed.

Study of Gas Combustion in a Vented Cylindrical Vessel

Complicated interaction of a flame front with a turbulent flow induced by venting is studied during combustion of the stoichiometric propane/air mixture in a relatively large vented cylindrical vessel. Flame position, its shape, and combustion pressure were measured as a function of time and vent parameters. The experimental data were used to verify numerical simulation of the combustion process. The proposed numerical model satisfactorily simulates the main features of combustion in a closed and vented vessel such as flame configuration, flow and temperature fields, and pressure variation pattern. Simulated velocity and temperature distribution are very useful pieces of information because they are not available from experiments.

Experimental study and simulation principles of an oil-gas multiphase transportation system

Presented is an experimental study on the performance of an oil-gas multiphase transportation system, especially on the multiphase flow patterns, multiphase pumping and multiphase metering of the system. A dynamic simulation analysis is conducted to deduce simulation parameters of the system and similarity criteria under simplified conditions are obtained. The reliability and feasibility of two-phase flow experiment with oil and natural gas simulated by water and air are discussed by using the similarity criteria.

Numerical Simulation of Nox Formation in Coal Combustion with Inlet Natural Gas Burning

A full two-fluid model of reacting gas-particle flows and coal combustion is used to simulate coal combustion with and without inlet natural gas added in the inlet. The simulation results for the case without natural gas burning is in fair agreement with the experimental results reported in references. The simulation results of different natural gas adding positions indicate that the natural gas burning can form lean oxygen combustion enviroment at the combustor inlet region and the NOz concentration is reduced. The same result can be obtained from chemical equilibrium analysis.

Gas exchange by bubbles in waves

A simple and feasible model feet the calculation of the gas transfer by bubble clouds is proposed in this article. N-2, O-2, and CO2 transferred by bubble clouds are obtained. At wind speed of 10 m/s, the calculated supersaturation of dissolved oxygen is 1.93-3.89% in agreement with the measurement.

Flow properties of a dusty-gas point source in a supersonic free stream

By using Lagrangian method, the flow properties of a dusty-gas point source in a supersonic free stream were studied and the particle parameters in the near-symmetry-axis region were obtained. It is demonstrated that fairly inertial particles travel along oscillating and intersecting trajectories between the bow and termination shock waves. In this region,formation of "multi-layer structure" in particle distribution with alternating low- and highdensity layers is revealed. Moreover, sharp accumulation of particles occurs near the envelopes of particle trajectories.