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Testing and validation of a self-diffusion coefficient model based on molecular dynamics simulations

Chinese Journal of Chemical Engineering 2021年第8期34卷 138-145页

作者： Xia Chen Yan Wang Lianying Wu Weitao Zhang Yangdong Hu College of Chemistry and Chemical Engineering Ocean University of ChinaQingdao 266100China College of Chemistry and Chemical Engineering Qingdao UniversityQingdao 266071China

In our previous work,we endowed a new physical meaning of self-diffusion coefficient in Fick’s law,which proposed that the diffusion coefficient can be described as the product of the characteristic length and the diffusion *** testify this simple theory,in this work,we further investigated the underlying mechanism of the characteristic length and the diffusion velocity at the molecular *** a complete dynamic run,the statistical average diffusion velocity and the characteristic length of molecules can be obtained by scripts,and subsequently the diffusion coefficient was determined by our proposed *** diffusion processes in 35 systems with a wide range of pressure and concentration variations were simulated using this *** the simulated results,diffusion coefficients from our new model matched well with the experimental results from *** total average relative deviation of predicted values with respect to the experimental results is 8.18%,indicating that the novel model is objective and *** with the traditional MSD-t model,this novel diffusion coefficient model provides more reliable results,and the theory is simple and straightforward in ***,the effect of gas pressure and liquid concentration on the diffusion behavior were discussed,and the microscopic diffusion mechanism was elucidated through the distribution of diffusion velocity and the characteristic length ***,we suggested new distribution functions,providing more reliable data theoretical foundations for the future research about the diffusion coefficient.

关键词： diffusion Molecular simulation Parameter identification Characteristic length diffusion velocity

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Enhanced Electrochemical Performances of LiFePO4/C via V and F Co-doping for Lithium-Ion Batteries

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Chinese Journal of Chemical Physics 2016年第3期29卷 303-307,I0001页

作者：占涛涛李超靳云霞肖顺华桂林理工大学化学与生物工程学院广西电磁化学功能材料重点实验室桂林541006

Based on the method of in situ polymerization synthesis combined with two-step sinter- ing process, LiFel-xVx（PO4）（3-y）/3Fy/C was prepared. The effects of V and F co-doping on the structure, morphology, and electrochemical performances of LiFePO4/C were in- vestigated by X-ray diffraction, Fourier transform infrared spectra, scanning electron mi- croscope, charge/discharge tests, and electrochemical impedance spectroscopy, respectively. The results indicated that the V and F co-doping did not destroy the olivine structure of LiFePO4/C, but it can stabilize the crystal structure, decrease charge transfer resistance, enhance Li ion diffusion velocity, further improve its cycling and high-rate capabilities of LiFePO4/C.

关键词： LiFeP04/C LiFel-xVx(POa)(3-y)/3Fy/C Electrochemical performances diffusion velocity

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3-D approximate inversion for transient electromagnetic soundings

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Acta Seismologica Sinica(English Edition) 2000年第4期13卷 404-412页

作者：杨长福林长佑陈军营王书明张世中 Lanzhou Institute of Seismology China Seismological Bureau Lanzhou China

In this paper, based on the theories of smoke ring, current lines in the Earth, induced by transmitting source on the Earths surface, are regarded as downward moving and outward expanding current filaments which are called as images of transmitting source. By comparing the magnetic field of the current filaments with that measured near the source, we can determine the image depth which can be used for estimating the downward vertical velocity of the image by using a cubic spline interpolation method. Then the resistivities varying with depth can be approximately estimated through a comparison between the estimated velocity of the image and the downward diffusing velocity in a homogeneous half space. We discussed the case of a circular transmitting loop, and developed a corresponding approximate inversion program which has been tested for 1-D layered-Earth models and real data.

关键词： TEM apparent resistivity penetration depth diffusion velocity

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Gas diffusion Optic Flow Calculation and Its Applications in Gas Cloud Infrared Imaging

Gas Diffusion Optic Flow Calculation and Its Applications in...

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国防光电子论坛第二届新型探测技术及其应用研讨会

作者： Liu Shao-hua Luo Xiu-li Wang Ling-xue Cai Yi Key Laboratory of Photoelectric Imaging Technology and System Beijing Institute of Technology Academy of ordnance science

Motion detection frequently employs Optic Flow to get the velocity of solid targets in imaging sequences. This paper suggests calculate the gas diffusion velocity in infrared gas leaking videos by optic flow algorithms. Gas target is significantly different from solid objects, which has variable margin and gray values in diffusion. A series of tests with various scenes and leakage rate were performed to compare the effect of main stream methods, such as Farneback algorithm, PyrLK and BM algorithm. Farneback algorithm seems to have the best result in those tests. Besides, the robustness of methods used in uncooled infrared imaging may decline seriously for the low resolution, big noise and poor contrast ratio. This research adopted a special foreground detection method(FDM) and spectral filtering technique to address this issue. FDM firstly computes corresponding sample sets of each pixel, and uses the background based on the sets to make a correlation analysis with the current frame. Spectral filtering technique means get two or three images in different spectrum by band pass filters, and show a better result by mixing those images. In addition, for Optic Flow methods have ability to precisely detect directional motion and to ignore the nondirectional one, these methods could be employed to highlight the gas area and reduce the background noise. This paper offers a credible way for obtaining the diffusion velocity and resolves the robust troubles in practical application. In the meanwhile, it is an exploration of optic flow in varied shape target detection.

关键词： Infrared imaging Optic flow gas leakage diffusion velocity spectral filtering

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