Considering atomic property vector and atomic correlative function, the 3-dimensional structural vector of atomic property correlation (3D-VAPC), a novel descriptor,is defined to characterize a 3-dimensional molecul...Considering atomic property vector and atomic correlative function, the 3-dimensional structural vector of atomic property correlation (3D-VAPC), a novel descriptor,is defined to characterize a 3-dimensional molecular structure by introducing self-adaptability regulation mechanism and the idea of orientating to customers. Characterizing the structures of 25 bisphenol A compounds by this vector, the QSAR models of three kinds of estrogen activities (ER affinities, gene induction and cell proliferation) have high multiple correlation coefficient (Rcum^2=0.933, 0.813, 0.959) and cross verification coefficient (Qcum^2=0.847, 0.953, 0.798) by support vector machine (SVM), which suits for nonlinear circumstances. The above results show that the models successfully express the correlation between structure and three kinds of estrogen activities. Therefore, 3D-VAPC exactly reflects the molecular structural information and SVM method correctly describes the correlation between information and property of the compounds.展开更多
This paper presents a method to study the vector magnetic properties of magnetic materials under alternating and rotational magnetic field using 2-D vector hybrid hysteresis model.Combining Preisach model and Stoner-W...This paper presents a method to study the vector magnetic properties of magnetic materials under alternating and rotational magnetic field using 2-D vector hybrid hysteresis model.Combining Preisach model and Stoner-Wohlfarth(S-W)model,the vector hybrid hysteresis model is established for magnetic materials.The alternating and rotational hysteresis properties are calculated under different excitation frequency,respectively.And the computed results are compared with the experimental measurement ones.It is shown that the vector model can simulate the alternating and rotational magnetic properties effectively under low magnetization fields and low excitation frequency.展开更多
Two-dimensional(2D) numerical simulations of thermochemical nonequilibrium inductively coupled plasma(ICP) flows inside a 10-kW inductively coupled plasma wind tunnel(ICPWT) were carried out with nitrogen as the...Two-dimensional(2D) numerical simulations of thermochemical nonequilibrium inductively coupled plasma(ICP) flows inside a 10-kW inductively coupled plasma wind tunnel(ICPWT) were carried out with nitrogen as the working gas.Compressible axisymmetric NavierStokes(N-S) equations coupled with magnetic vector potential equations were solved.A fourtemperature model including an improved electron-vibration relaxation time was used to model the internal energy exchange between electron and heavy particles.The third-order accuracy electron transport properties(3rd AETP) were applied to the simulations.A hybrid chemical kinetic model was adopted to model the chemical nonequilibrium process.The flow characteristics such as thermal nonequilibrium,inductive discharge,effects of Lorentz force were made clear through the present study.It was clarified that the thermal nonequilibrium model played an important role in properly predicting the temperature field.The prediction accuracy can be improved by applying the 3rd AETP to the simulation for this ICPWT.展开更多
Bai Meng-Meng, Ge Mei-Hua, Yang Huan, and Zheng Yu-Jun School of Physics, Shandong University, J/nan 250100, China The quasi-classical trajectory (QCT) method is used to study the H+HS reaction on a newly built pot...Bai Meng-Meng, Ge Mei-Hua, Yang Huan, and Zheng Yu-Jun School of Physics, Shandong University, J/nan 250100, China The quasi-classical trajectory (QCT) method is used to study the H+HS reaction on a newly built potential energy surface (PES) of the triplet state of H2S (3AH) in a collision energy range of 0-60 kcal/mol. Both scalar properties, such as the reaction probability and the integral cross section (ICS), and the vector properties, such as the angular distribution between the relative velocity vector of the reactant and that of the product, etc., are investigated using the QCT method. It is found that the ICSs obtained by the QCT method and the quantum mechanical (QM) method accord well with each other. In addition, the distribution for the product vibrational states is cold, while that for the product rotational states is hot for both reaction channels in the whole energy range studied here.展开更多
基金This work was supported by the Natural Science Foundation of CQ CSTC (No. 2006BB5177)
文摘Considering atomic property vector and atomic correlative function, the 3-dimensional structural vector of atomic property correlation (3D-VAPC), a novel descriptor,is defined to characterize a 3-dimensional molecular structure by introducing self-adaptability regulation mechanism and the idea of orientating to customers. Characterizing the structures of 25 bisphenol A compounds by this vector, the QSAR models of three kinds of estrogen activities (ER affinities, gene induction and cell proliferation) have high multiple correlation coefficient (Rcum^2=0.933, 0.813, 0.959) and cross verification coefficient (Qcum^2=0.847, 0.953, 0.798) by support vector machine (SVM), which suits for nonlinear circumstances. The above results show that the models successfully express the correlation between structure and three kinds of estrogen activities. Therefore, 3D-VAPC exactly reflects the molecular structural information and SVM method correctly describes the correlation between information and property of the compounds.
基金This work was supported in part by the National Natural Science Foundation of China(NO.51607157,51777055)the National Key R&D Program of China(NO.2017YFB0903904)+2 种基金the Key Scientific Research Project for Colleges and universities of Henan,China(NO.16A470017)the Hebei Province Science Foundation for Distinguished Young Scholars,Hebei,China(No.E2018202284)the Doctor Foundation of Zhengzhou University of Light Industry,Zhengzhou,Henan,China(NO.2015BSJJ012).
文摘This paper presents a method to study the vector magnetic properties of magnetic materials under alternating and rotational magnetic field using 2-D vector hybrid hysteresis model.Combining Preisach model and Stoner-Wohlfarth(S-W)model,the vector hybrid hysteresis model is established for magnetic materials.The alternating and rotational hysteresis properties are calculated under different excitation frequency,respectively.And the computed results are compared with the experimental measurement ones.It is shown that the vector model can simulate the alternating and rotational magnetic properties effectively under low magnetization fields and low excitation frequency.
基金supported by Grant-in-Aid for Scientific Research(No.23560954)sponsored by the Japan Society for the Promotion of Science
文摘Two-dimensional(2D) numerical simulations of thermochemical nonequilibrium inductively coupled plasma(ICP) flows inside a 10-kW inductively coupled plasma wind tunnel(ICPWT) were carried out with nitrogen as the working gas.Compressible axisymmetric NavierStokes(N-S) equations coupled with magnetic vector potential equations were solved.A fourtemperature model including an improved electron-vibration relaxation time was used to model the internal energy exchange between electron and heavy particles.The third-order accuracy electron transport properties(3rd AETP) were applied to the simulations.A hybrid chemical kinetic model was adopted to model the chemical nonequilibrium process.The flow characteristics such as thermal nonequilibrium,inductive discharge,effects of Lorentz force were made clear through the present study.It was clarified that the thermal nonequilibrium model played an important role in properly predicting the temperature field.The prediction accuracy can be improved by applying the 3rd AETP to the simulation for this ICPWT.
基金Project supported by the National Natural Science Foundation of China(Grant No.21073110)the Independent Innovation Foundation of Shandong University,China(Grant No.2010GN030)the National Science Foundation for Postdoctoral Scientists of China(Grant No.20100481280)
文摘Bai Meng-Meng, Ge Mei-Hua, Yang Huan, and Zheng Yu-Jun School of Physics, Shandong University, J/nan 250100, China The quasi-classical trajectory (QCT) method is used to study the H+HS reaction on a newly built potential energy surface (PES) of the triplet state of H2S (3AH) in a collision energy range of 0-60 kcal/mol. Both scalar properties, such as the reaction probability and the integral cross section (ICS), and the vector properties, such as the angular distribution between the relative velocity vector of the reactant and that of the product, etc., are investigated using the QCT method. It is found that the ICSs obtained by the QCT method and the quantum mechanical (QM) method accord well with each other. In addition, the distribution for the product vibrational states is cold, while that for the product rotational states is hot for both reaction channels in the whole energy range studied here.