浅谈网络版色谱工作站选型及实施

目的:通过布局网络版色谱工作站,实现色谱系统电子实验数据合规化,提升实验室色谱电子数据的安全性,提高实验室色谱系统管理的效率。方法:布局线上网络版色谱工作站。结果:工作站运行良好,升级数据安全,法规响应更完善,节省了实验室管理及维护成本。结论:值得在有色谱需求的实验室推广。

Ab initio Study on Ionization Energies of 1-Methyl-hypoxanthine

Six low-lying tautomers of 1-methyl-hypoxanthine have been studied at the B3LYP/aug-cc- pVDZ level. Two tautomers NTH and N9H with the comparable energies are far more stable than the others. The vertical ionization energies of the tautomers calculated with ab initio electron propagator theory in the P3/aug-cc-pVDZ approximation are in agreement with the experimental data from photoelectron spectroscopy. According to the calculated relative energies and the comparison between the simulated and the experimental photoelectron spectra, it demonstrates that there are at least two tautomers of 1-methyl-hypoxanthine in the gas-phase experiments.

Theoretical Analysis on Fully Differential Cross-Sections for C^6＋ Single Ionization of Helium

The four-body model has been used to calculate the fully differential cross-sections （FDCS） for the single ionization of helium by 100 MeV/amu Ca^＋ impact in geometries. By comparing with experimental data and other theories, we find the results of four-body model are in very good agreement in the scattering plane, but poor agreement out of the scattering plane. Accordingly, the contributions of different scattering amplitudes to FDCS are analyzed. It is found that the cross sections due to the interference of the scattering amplitudes between projectile-target nucleus interaction and projectile-ejected electron interaction almost tend to experimental results around the recoil region in geometries. In particular in the perpendicular plane, the cross section originating from interference of the scattering amplitudes between projectile-target nucleus and projectile-ejected electron interactions yields an experimental double-peak structure in the angular distribution. However, this feature could not be presented by the interference of the three amplitudes. Thus, the failure of the fourbody model predicting the feature in this geometry may be attributed to an inappropriate weighting of the three amplitudes.

Non-local Consciousness Influence to Physical Sensors： Experimental Data

Experimental approach to investigation of NLCI （Non-local Consciousness Influence） effects is based on sensors of different design, and most of it based on transitional effects in gas-discharge plasma with several quasi-stable states is also presented. Computerized device for detecting NLCI is based on commercially available Gas Discharge Camera （www.ktispb.ru） and allows following time dynamics of several sensors in NLCI conditions. The typical sensors are： water, air, earth, and wood, this instrument was named ＂The 5th Element＂. Readings are taken continuously by special software every five or ten seconds in automatic mode. Sensitivity of the device was tested by detecting the influence of total sun eclipse in Siberia in 2008 and by detecting sunrise and sunset. Several experimental modalities have been developed： （1） directed NLCI of a person; （2） directed NLCI of a group of people; and （3） non-directed NLCI of a group of people. Experiments during many years demonstrated efficiency of the developed approach.

Study on high speed tension property of B-grade bulletproof steel

In this paper, the high speed tension experiments have been performed on ultra high strength bulletproof steel. The specimen were cut from B-grade bulletproof steel sheet after hard-module quenching with thickness of 2.3 mm. The mechanical properties at strain rates of 0.001 s^-1, 0.01 s^-1, 0.1 s^-1 and 1 s^-1 were carried out on MTSS10, while those at higher strain rates of 200 s^-1, 500 s^-1 and i 000 s^-1 were tested on HTM5020 high speed tension tester and Hopkinson bar. The data from the high speed tension experiments were fitted via Johnson-Cook constitutive equation, and the fracture surface of each specimen was analyzed by scanning electron microscope （SEM）. The results indicate that, the shoot resistance capability of bulletproof steel is closely related to its strength, thickness and flow behaviors under high strain rate. The shoot resistance will be improved in the case of higher strength and better matching between strength and elongation. The Johnson-Cook constitutive equation fitted via experimental data provides fundament to numerical simulation. With the increase of strain rate, the size and depth of dimple trend to decrease and the depth of dimple changes less in steel with lower strength and higher elongation. The SEM analysis of fracture aspect is of benefit for further understanding of deformation and fracture mode under high strain rate.

An explanation of the elliptic flow difference between proton and anti-proton from the UrQMD model with hadron potentials

The time evolution of both proton and anti-proton v2 flows from Au＋Au collisions at √SNN=7.7 GeV are examined by using both pure cascade and mean-field potential versions of the UrQMD model. Due to a stronger repulsion at the early stage introduced by the repulsive potentials and hence much less annihilation probabilities, anti-protons are frozen out earlier with smaller v2 values. Therefore, the experimental data of anti-proton v2 as well as the flow difference between proton and anti-proton can be reasonably described with the potential version of UrQMD.

Total energy equation leading to exchange-correlation functional

By solving the total energy equation, we obtain the formula of exchange-correlation functional for the first time. This functional is usually determined by fitting experimental data or the numerical results of models. In the uniform electron gas limit, our exchangecorrelation functional can exactly reproduce the results of Perdew-Zunger parameterization from the jellium model. By making use of a particular solution, our exchange-correlation functional could take into accotmt the case of non-uniform electron density, and its validity can be confirmed through comparisons of the band structure, equilibrium lattice constant, and bulk modulus of aluminum and silicon. The absence of mechanical prescriptions for the systematic improvement of exchange-correlation functional hinders further development of density-functional theory （DFT）, and the formula of exchange-correlation functional given in this study might provide a new perspective to help DFT out of this awkward situation.

Electron Transfer Between Molecules: Study with Langevin Equations

In this paper, we investigate the electron transfer(ET) in donor-acceptor model. The Langevin equation with random forces is used. The oscillations of the primary states observed in experimental data have been shown with this approach. And other features on the dependence of the rate of ET on temperature, free energy, and reorganization energy have also been clearly shown.