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Search Results: 1 - 10 of 23724 matches for " Jie Cui "
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A Novel Prediction Method of Protein Structural Classes Based on Protein Super-Secondary Structure  [PDF]
Longlong Liu, Jing Cui, Jie Zhou
Journal of Computer and Communications (JCC) , 2016, DOI: 10.4236/jcc.2016.415005
At present, the feature extraction of protein sequences is the most basic issue to predict protein structural classes and is also the key problem to decide the quality of prediction. In order to predict protein structural classes accurately, we construct a 14-dimensional feature vector based on protein secondary and super-secondary structure information to reflect the content and spatial ordering of the given protein sequences. Among the vector, seven features about -helix bundle, hairpin motifs, Rossman folds, -plaits and other super-secondary structure information are first proposed in our paper. Experiments show that our method improves overall accuracy of lower similarity datasets 1189 and 640 by 0.9% - 3.8% and 0.5% - 4.2% respectively compared with other methods and has a competitive advantage for predicting proteins in and classes.
Interfacial Actions and Adherence of an Interpenetrating Polymer Network Thin Film on Aluminum Substrate  [PDF]
Weiwei Cui, Dongyan Tang, Jie Liu, Fan Yang
Journal of Surface Engineered Materials and Advanced Technology (JSEMAT) , 2011, DOI: 10.4236/jsemat.2011.13013
Abstract: The interpenetrating polymer networks (IPN) thin film with the –C=O group in one network and the terminal –N=C=O group in another network on an aluminum substrate to reinforce the adherence between IPN and aluminum through interfacial reactions, were obtained by dip-pulling the pretreated aluminum substrate into the viscous-controlled IPN precursors and by the following thinning treatment to the IPN film to a suitable thickness. The interfacial actions and the adhesion strengths of the IPN on the pretreated aluminum substrate were investigated by the X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR) and strain-stress(?-?) measurements. The XPS and FTIR detection results indicated that the elements’ contents of N, O, and Al varied from the depths of IPN. The in-terfacial reaction occurred between the –N=C=O group of IPN and the AlO(OH) of pretreated aluminum. The in-creased force constant for –C=O double bond and the lower frequency shift of –C=O stretching vibration absorption peak both verified the formation of hydrogen bond between the –OH group in AlO(OH) and the –C=O group in IPN. The adherence detections indicated that the larger amount of –N=C=O group in the IPN, the higher shear strengths between the IPN thin film and the aluminum substrate.
Adding Sn on the Performance of Amorphous Brazing Fillers Applied to Brazing TA2 and Q235  [PDF]
Jie Cui, Qiuya Zhai, Jinfeng Xu, Yahui Wang, Jianlin Ye
Journal of Surface Engineered Materials and Advanced Technology (JSEMAT) , 2014, DOI: 10.4236/jsemat.2014.46038
Abstract: Amorphous filler Ti-Zr-Cu-Ni with better performance and higher melting point than the αβ phase transition temperature 882.5°C of TA2, is appropriate for joining TC and TB titanium alloys but not for TA titanium alloys, with which the ductility of the joined base metal TA2 gets down. In this paper, Sn is added into Ti-Zr-Cu-Ni filler to reduce its melting temperature then to satisfy the joining temperature requirement, and the effects of the content of Sn on the microstructure of the alloy and brazing performance are investigated. The results show that, the Ti-Zr-Cu-Ni-Sn brazing foils still possess amorphous structure; the melting point of fillers is reducing with the increase of the Sn content; the joint gap that formed during brazing TA2 and Q235 using Ti-Zr-Cu-Ni-Sn foils is fully filled with continuous compact surface and smooth uniform fillet; the shear strength of the joint is raising with the increase of Sn content in brazing fillers and the strength reaches to 112 MPa when Sn content is 3%; adding more Sn, more brittle intermetallic compounds TiFe and TiFe2 are gathering to form cluster and the shear strength of the joint is reducing; the shear fracture always occurs in the center of the seam.
Zr-Ti-Ni-Cu Amorphous Brazing Fillers Applied to Brazing Titanium TA2 and Q235 Steel  [PDF]
Jie Cui, Qiuya Zhai, Jinfeng Xu, Yahui Wang, Jianlin Ye
Materials Sciences and Applications (MSA) , 2014, DOI: 10.4236/msa.2014.511082
Abstract: Ti-Zr-Cu-Ni amorphous filler with good performance is suitable for joining TC and TB titanium alloy, but its melting temperature is higher than 882.5°C, the αβ phase transition temperature of TA2, which makes the ductility of TA2 fall and the microstructure of the joint coarse. In this paper, Ti-Zr-Cu-Ni amorphous filler was redesigned and optimized by using orthogonal experiment to obtain three easy-to-use Zr-Ti-Ni-Cu amorphous fillers with low melting points and good plasticity. The fast cooling equipment was used to fabricate the brazing filler foils to implement the braze welding of TA2 and Q235 with high frequency inductance. The results indicate that all the brazing foils are amorphous structure with lower melting temperature, for example, Zr52Ti22Ni18Cu8 filler’s is 538°C. The technical parameters in brazing welding are: welding temperature T = 800°C; heating electric current I =25 A; heating time t = 15 s and holding time t = 15 s, in the case of these conditions, the jointing head shear strength of TA2/Zr52Ti24Ni13Cu11/Q235 is 139 MPa. Fracture is mainly located in the brazing seam. The white brittle intermetallic TiFe, TiFe2 and enhancement TiC spread in the center zone of brazing seam.
Adaptability of Polymer-Containing Sewage Corrosion Inhibitor  [PDF]
Limei Sun, Chunxi Gao, Wenmiao Gao, Jie Cui, Jianhua Xu
Journal of Materials Science and Chemical Engineering (MSCE) , 2018, DOI: 10.4236/msce.2018.67008
The polymer content in the produced water from Tuoliu Station is about 20 mg/L. Cationic imidazoline-type corrosion inhibitor is used to corrosion control of sewage. The corrosion inhibitor can react with the negatively charged materials such as anionic polymer and suspended substance by adsorption and merging to form complex aggregates, so that the suspended solids content increases, resulting in suspended solids content of exported sewage has been high. So a new type of non-ionic corrosion inhibitor has been developed and field trials have been performed. The results show that non-ionic corrosion inhibitor can effectively reduce the suspended solids content of wastewater while ensuring the corrosion rate of wastewater.
Geometric Phase and Quantum Phase Transition : Two-Band Model
H. T. Cui,Jie Yi
Physics , 2008, DOI: 10.1103/PhysRevA.78.022101
Abstract: The connection between the geometric phase and quantum phase transition has been discussed extensively in the two-band model. By introducing the twist operator, the geometric phase can be defined by calculating its ground-state expectation value. In contrast to the previous numerical examinations, our discussion presents an exact calculation for the determination of the geometric phase. Through two representative examples, our calculation shows the intimate connection between the geometric phase and phase transition: different behaviors of the geometric phase can be identified in this paper, which are directly related to the energy gap above the ground state.
Gaussian Process Model for Collision Dynamics of Complex Molecules
Jie Cui,Roman V. Krems
Physics , 2015, DOI: 10.1103/PhysRevLett.115.073202
Abstract: We show that a Gaussian Process model can be combined with a small number (of order 100) of scattering calculations to provide a multi-dimensional dependence of scattering observables on the experimentally controllable parameters such as the collision energy or temperature) as well as the potential energy surface (PES) parameters. For the case of Ar - C$_6$H$_6$ collisions, we show that 200 classical trajectory calculations are sufficient to provide a 10-dimensional hypersurface, giving the dependence of the collision lifetimes on the collision energy, internal temperature and 8 PES parameters. This can be used for solving the inverse scattering problem, the efficient calculation of thermally averaged observables, for reducing the error of the molecular dynamics calculations by averaging over the PES variations, and the analysis of the sensitivity of the observables to individual parameters determining the PES.Trained by a combination of classical and quantum calculations, the model provides an accurate description of the quantum scattering cross sections, even near scattering resonances.
Controlling collisional decoherence of ultracold molecules in superposition states by an external magnetic field
Jie Cui,Roman V. Krems
Physics , 2011,
Abstract: We present expressions demonstrating that collisional decoherence of ultracold atoms or molecules in a coherent superposition of non-degenerate quantum states is suppressed when both the real and imaginary parts of the scattering lengths for the states in the coherent superposition are equal. We show that the rate of collisional decoherence can be enhanced or suppressed by varying an external magnetic field near a Feshbach resonance. For some resonances, the suppression is very dramatic. We propose a method for measuring the scattering length of ultracold particles in excited quantum states exhibiting Feshbach resonances.
Efficient non-parametric fitting of potential energy surfaces for polyatomic molecules with Gaussian processes
Jie Cui,Roman V. Krems
Physics , 2015,
Abstract: We propose a Gaussian Process (GP) model as an efficient non-parametric method for constructing multi-dimensional potential energy surfaces (PES) for polyatomic molecules. Using an example of the molecule N$_4$, we show that a realistic GP model of the six-dimensional PES can be constructed with only 240 potential energy points. We construct a series of the GP models and illustrate the accuracy of the resulting surfaces as a function of the number of {\it ab initio} points. We show that the GP model based on 1800 potential energy points achieves the same level of accuracy as the conventional regression fits based on 16,421 points. The GP model of the PES requires no fitting of {\it ab initio} data with analytical functions and can be readily extended to surfaces of higher dimensions.
Elastic and inelastic collisions of $^2Σ$ molecules in a magnetic field
Jie Cui,Roman V. Krems
Physics , 2013, DOI: 10.1103/PhysRevA.88.042705
Abstract: We calculate the cross sections for elastic scattering and Zeeman relaxation in binary collisions of molecules in the ro-vibrational ground state of a $^2\Sigma$ electronic state and the Zeeman state with the electron spin projection $M_S=1/2$ on the magnetic field axis. This is the lowest-energy state of $^2\Sigma$ molecules confined in a magnetic trap. The results are averaged over calculations with multiple molecule - molecule interaction potentials, which yields the expectation intervals for the cross sections and the elastic-to-inelastic cross section ratios. We find that the elastic-to-inelastic cross section ratios under conditions corresponding to trapped molecular ensembles at $T \sim 10^{-3}$ K exceed 100 for the majority of $^2\Sigma$ molecules. The range of $^2\Sigma$ molecules expected to be collisionally unstable in magnetic traps at $T < 10^{-3}$ K is limited to molecules with the spin-rotation interaction constant $\gamma_{\rm SR} > 0.5$ cm$^{-1}$ and the rotational constant $B_e < 4$ cm$^{-1}$.
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