Momentum space distribution of electrons in an atom using hydrogenic wave functions

A formulation is developed to derive exact analytic expressions for electron-electron correlation and density of electrons in momentum space using hydrogenic wave functions. It is shown that for large atoms the expression for density of electrons has a simple form.     

Brillouin-Wigner and Feenberg perturbation methods in many-body theory

Brillouin-Wigner (BW) perturbation formulae can be rearranged into a form first proposed by Feenberg. Feenberg's perturbation formulae also follow from a variational principle. They are successfully tested at two typical problems, for which ordinary perturbation techniques completely fail. The first is to find conditions for the bosonization of the Tomonaga model perturbatively. The second is to clarify whether non-Fermi liquid behavior of the momentum distribution function of the Luttinger model can be achieved perturbatively.     

Emission spectrum of hot HDO below 4000 cm

Fourier transform emission spectra were recorded using a mixture of H₂O and D₂O at a temperature of 1500 °C. The spectra were recorded in three overlapping sections and cover the wavenumber range 1800-3932 cm⁻¹. This spectrum is analyzed together with a previously reported one spanning the 380-2190 cm⁻¹ range [Parekunnel et al., J. Mol. Spectrosc. 2001 (28) 101]. This analysis leads to 4409 newly assigned HDO emission lines. This work particularly extends data on the (200) and (120) states of HDO for which newly determined energy levels are presented.     

Optimization model of recrystallization hot rolling of titanium-vanadium steels

An optimization model was built based on the data of a pilot-scale (4.5 MN load, 225 KW power capacity) rolling mill to minimize the austenite grain sizes of Ti–V steels, which prevail at the instant of completion of the static recrystallization during hot rolling. A computer program developed for this optimization model was run for the rolling schedule, which is designed according to the complete recrystallization case. An energy optimization model developed previously was applied to different rolling schedules. The grain size optimization results demonstrate the effectiveness of these modelling approaches in terms of final grain size, final plate thickness, measured and computed roll force and torque values for both the design of the thermomechanical schedules which produce plate with fine-grained microstructures, high strength, and notch toughness and the temperature-reduction schedules of conventional controlled rolling.     

热电子等离子体的低频交换不稳定性

本文用磁流体理论,导出了包含导电端板“线结”效应的热电子等离子体低频交换模的色散关系,分析了热电子环的稳定作用,求出了稳定性判据。“线结”效应能大大降低交换模的增长率。取热电子密度为零,就得到简单流体等离子体的结果。     

Prediction of flow stress at hot working condition

A mathematical model has been developed to determine flow stress at hot deformation condition. The proposed model is capable of including work softening due to dynamic phase transformations as well as the effect of temperature and strain rate variation on flow stress utilizing the additivity rule for strain. To verify the model, hot compression tests for two grades of steels has been carried out. The comparison between the experimental and theoretical results confirms the validity of the model.     

铸装TNT炸药表面热点温度的测量

非均匀炸药冲击起爆的热点理论一直是爆轰物理中,人们普遍关心的课题之一。本文对热点温度实验测量工作进行了尝试,叙述了用多通道光学高温计测量非均匀炸药表面热点温度的原理及方法。用实验方法得到在3.44GPa左右的冲击压力下,铸装TNT炸药表面热点温度约为3640K。     

Disruption of redox catalytic functions of peroxiredoxin-thioredoxin complex in Mycobacterium tuberculosis H37Rv using small interface binding molecules

Mycobacterium tuberculosis has distinctive ability to detoxify various microbicidal superoxides and hydroperoxides via a redox catalytic cycle involving thiol reductants of peroxiredoxin (Prx) and thioredoxin (Trx) systems which has conferred on it resistance against oxidative killing and survivability within host. We have used computational approach to disrupt catalytic functions of Prx-Trx complex which can possibly render the pathogen vulnerable to oxidative killing in the host. Using protein–protein docking method, we have successfully constructed the Prx-Trx complex. Statistics of interface region revealed contact area of each monomer less than 1500 Å² and enriched in polar amino acids indicating transient interaction between Prx and Trx. We have identified ZINC40139449 as a potent interface binding molecule through virtual screening of drug-like compounds from ZINC database. Molecular dynamics (MD) simulation studies showed differences in structural properties of Prx-Trx complex both in apo and ligand bound states with regard to root mean square deviation (RMSD), radius of gyration (Rg), root mean square fluctuations (RMSF), solvent accessible surface area (SASA) and number of hydrogen bonds (NHBs). Interestingly, we found stability of two conserved catalytic residues Cys61 and Cys174 of Prx and conserved catalytic motif, WCXXC of Trx upon binding of ZINC40139449. The time dependent displacement study reveals that the compound is quite stable in the interface binding region till 30 ns of MD simulation. The structural properties were further validated by principal component analysis (PCA). We report ZINC40139449 as promising lead which can be further evaluated by in vitro or in vivo enzyme inhibition assays.     

冲击高度对自由冲击射流影响的实验研究

采用热线风速仪测量了雷诺数为 ２３ ０００时四种冲击高度下率流自由冲击射流流场，并给出详细的结果．表明壁面的“阻尼”影响主要集中在近壁面０．５Ｄ以内．小冲击高度时径向速度下降得比大冲击高度时明显要快，量值也较小；在ｒ／Ｄ≤１．５处，小冲击高度时紊动能的数值大小和分布趋势与大冲击高度时不同，特别是在喷管出口距冲击板高度Ｚ与喷管直径Ｄ之比Ｚ／Ｄ为８时分布特殊，在其它测点处，紊动能的分布趋势基本一致，只是大冲击高度下的值较大；流动结构在Ｚ／Ｄ为６～８时发生了较大的变化，这种变化与势流核心区有关，在势流核心区的顶端以及下游的一段距离内紊流度都很高．     

Artificial neural network prediction to the hot compressive deformation behavior of Al–Cu–Mg–Ag heat-resistant aluminum alloy

The behavior of the flow stress of Al-Cu-Mg-Ag heat-resistant aluminum alloys during hot compression deformation was studied by thermal simulation test. The temperature and the strain rate during hot compression were 340-500 °C, 0.001 s⁻¹ to 10 s⁻¹, respectively. Constitutive equations and an artificial neural network (ANN) model were developed for the analysis and simulation of the flow behavior of the Al-Cu-Mg-Ag alloys. The inputs of the model are temperature, strain rate and strain. The output of the model is the flow stress. Comparison between constitutive equations and ANN results shows that ANN model has a better prediction power than the constitutive equations.