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991.
Chang Kon Kim Jongok Won Hoon Sik Kim Yong Soo Kang Hong Guang Li Chan Kyung Kim 《Journal of computational chemistry》2001,22(8):827-834
The formation and physicochemical properties of polymer electrolytes strongly depend on the lattice energy of metal salts. An indirect but efficient way to estimate the lattice energy through the relationship between the heterolytic bond dissociation and lattice energies is proposed in this work. The heterolytic bond dissociation energies for alkali metal compounds were calculated theoretically using the Density Functional Theory (DFT) of B3LYP level with 6‐311+G(d,p) and 6‐311+G(2df,p) basis sets. For transition metal compounds, the same method was employed except for using the effective core potential (ECP) of LANL2DZ and SDD on transition metals for 6‐311+G(d,p) and 6‐311+G(2df,p) calculations, respectively. The dissociation energies calculated by 6‐311+G(2df,p) basis set combined with SDD basis set were better correlated with the experimental values with average error of ca. ±1.0% than those by 6‐311+G* combined with the LANL2DZ basis set. The relationship between dissociation and lattice energies was found to be fairly linear (r>0.98). Thus, this method can be used to estimate the lattice energy of an unknown ionic compound with reasonably high accuracy. We also found that the dissociation energies of transition metal salts were relatively larger than those of alkaline metal salts for comparable ionic radii. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 827–834, 2001 相似文献
992.
Hui Wen Nies Mohd Saberi Mohamad Zalmiyah Zakaria Weng Howe Chan Muhammad Akmal Remli Yong Hui Nies 《Entropy (Basel, Switzerland)》2021,23(9)
Artificial intelligence in healthcare can potentially identify the probability of contracting a particular disease more accurately. There are five common molecular subtypes of breast cancer: luminal A, luminal B, basal, ERBB2, and normal-like. Previous investigations showed that pathway-based microarray analysis could help in the identification of prognostic markers from gene expressions. For example, directed random walk (DRW) can infer a greater reproducibility power of the pathway activity between two classes of samples with a higher classification accuracy. However, most of the existing methods (including DRW) ignored the characteristics of different cancer subtypes and considered all of the pathways to contribute equally to the analysis. Therefore, an enhanced DRW (eDRW+) is proposed to identify breast cancer prognostic markers from multiclass expression data. An improved weight strategy using one-way ANOVA (F-test) and pathway selection based on the greatest reproducibility power is proposed in eDRW+. The experimental results show that the eDRW+ exceeds other methods in terms of AUC. Besides this, the eDRW+ identifies 294 gene markers and 45 pathway markers from the breast cancer datasets with better AUC. Therefore, the prognostic markers (pathway markers and gene markers) can identify drug targets and look for cancer subtypes with clinically distinct outcomes. 相似文献
993.
在自建的非线性介电测试装置上测得了PT,BT、PZT和VDF-TrFE共聚物形成的0-3型铁电复合物厚片的三阶非线性介电系数ε3.研究发现,三种复合物的ε3都随陶瓷组分含量的上升而增大.测试场强升高,测得的ε3值减小,但对高陶瓷含量(φ>0.4)的BT/VDF-TrFE和PZT/VDF-TrFE复合物则在6MV/m场强下出现极小值.二相都被预极化的复合物小于仅陶瓷相被预极化的ε3值.PZT/VDF-TrFE复合物的温度依赖关系显示了与(-阶)介电系数类似的表观热滞后现象.高PZT含量的复合物在相变区出现较大的ε3值. 相似文献
994.
This paper presents an investigation into the limit cycleoscillation phenomenon for a nonlinear aeroelasticsystem under unsteady aerodynamics. The system consists of a sweptbackwing section carrying a tip mass with one degree of freedom. Thejunction stiffness considered between the wing and the tip mass istrilinear. The method of harmonic balance, which can be very practicalin the study of nonlinear flutter, is used for the theoretical analysisof limit cycle oscillations. Stable, unstable and semi-stable limitcycles are predicted in the system for both cases of hardening andsoftening springs. Results found by numerical simulation provide theamplitudes of limit cycles. The experimental results in wind tunneltests agree well with the predictions obtained both theoretically andnumerically. 相似文献
995.
X. Ding Z. Sun W. Zhang Y. Peng A. S. C. Chan P. Li 《Colloid and polymer science》2000,278(5):459-463
The average diameter, diameter distribution and surface morphology of Fe3O4/poly(styrene-co-N-isopropylacrylamide)[P(St-NIPAM)] particles were characterized by scanning electron microscopy. The copolymer structure was
confirmed by IR spectroscopy, differential scanning calorimetry and elemental analysis. The content of Fe3O4 entrapped in the particles was determined by atomic absorption spectrometry. A coarse structure was observed on the surface
of the Fe3O4/P(St-NIPAM) particles. The hydrodynamic diameter of the Fe3O4/P(St-NIPAM) particles was found to exhibit about a 15% decrease in diameter on changing the temperature from 25 to 40 °C.
The results also showed that Fe3O4/P(St-NIPAM) an advantage of exploited magnetic separation.
Received: 6 August 1999 Accepted in revised form: 16 November 1999 相似文献
996.
Wun-Tat Chan Francis Y. L. Chin 《Journal of Algorithms in Cognition, Informatics and Logic》2000,34(2):337
In a rectangular grid, given two sets of nodes,
(sources) and
(sinks), of size
each, the disjoint paths (DP) problem is to connect as many nodes in
to the nodes in
using a set of “disjoint” paths. (Both edge-disjoint and vertex-disjoint cases are considered in this paper.) Note that in this DP problem, a node in
can be connected to any node in
. Although in general the sizes of
and
do not have to be the same, algorithms presented in this paper can also find the maximum number of disjoint paths pairing nodes in
and
. We use the network flow approach to solve this DP problem. By exploiting all the properties of the network, such as planarity and regularity of a grid, integral flow, and unit capacity source/sink/flow, we can optimally compress the size of the working grid (to be defined) from O(N2) to O(N1.5) and solve the problem in O(N2.5) time for both the edge-disjoint and vertex-disjoint cases, an improvement over the straightforward approach which takes O(N3) time. 相似文献
997.
The aim of this paper is to present a theoretical study of the aerosol penetration
through an electret fibrous filter, using a numerical approach. The aerosol sizes
considered in this study were in the submicron range, and in the numerical model,
the conventional mechanical mechanisms (impaction, interception, diffusion and
gravitationally settling) were taken into consideration along with the electrostatic
mechanisms, including the Coulombic and dielectrophoretic effects. The aerosol
penetration through an electret fibrous filter is heavily dependent on the aerosol
penetration of a single fibre. The aerosol penetration through a single electret
fibre under various filtration conditions was calculated. The effects of aerosol
diameter, aerosol and fibre charge state, face velocity, packing density and aerosol
dielectric constant on the aerosol penetration were investigated. 相似文献
998.
In recent years, a practice of tidal prediction based on a deterministic model or by a time series forecasting model has been established. A deterministic model can predict tidal movement and capture the dynamics of the flow pattern over the entire domain. However, due to the simplification of model settings and near shore effects, the accuracy of the numerical model can diminish. Time series forecasting is capable of capturing the underlying mechanism that may not be revealed in the deterministic model simulation. However, such data‐driven forecast fails to maintain accuracy with the progress of forecast horizon. In this paper, a scheme that combines the advantages of these two methods is introduced. The model errors are forecasted to different time horizons using a data‐driven approach, and are then superimposed on the simulation results in order to correct the model output. Based on the proposed method, it is found that the accuracy is significantly improved with more than 50% of the errors removed on the average. Copyright © 2008 John Wiley & Sons, Ltd. 相似文献
999.
Dielectric and Pyroelectric Properties of Compositionally Graded Pb(Zr1-xTix)O3 Thin Films Prepared by Sol-gel Process 下载免费PDF全文
"Compositionally graded ferroelectric lead zirconate titanate Pb(Zr1-xTix)O3 (PZT) thin films were grown on Pt/Ti/SiO2/Si substrates by using a sol-gel process. The final structure consists of six layers, up-graded graded films starting from PbZrO3 on the Pt electrode to the top PZT(50) layer, it consists of no Ti, 10%Ti, 20%Ti, 30%Ti, 40%Ti, and 50%Ti respectively. Whereas films with opposite gradient are called down-graded graded films. Structure and dielectric properties of the graded films was investigated by X-ray diffraction, Auger electron spectroscopy and by impedance analysis. The up-graded and down-graded PZT films annealed at 600 o, exhibited the remanent polarization values of 18.0 and 24.2 1C/cm2, respectively. The typical small signal dielectric constants and loss tanffi at a frequency of 100 Hz were 523 and 0.018, 544, and 0.020, respectively, for up-graded and down-graded PZT thin films. The temperature dependence of pyroelectric coeoients of the graded PZT films was measured by a dynamic technique. From 20 o to 82 o, the pyroelectric coeoients of the up-graded and down-graded PZT films up to 374 and 407 1C/m2K, respectively." 相似文献
1000.
Guohua Chen Malancha Gupta Kelvin Chan Karen K. Gleason 《Macromolecular rapid communications》2007,28(23):2205-2209
Furan ring‐functionalized solid surfaces are achieved by the initiated chemical vapor deposition (iCVD) method, a solvent‐free process to form films under mild conditions. The polymerization of furfuryl methacrylate monomer is initiated by a resistively heated filament wire. The functionality of the furan group in the iCVD film enabled Diels–Alder chemistry with 4‐phenyl‐1,2,3‐triazolin‐3,5‐dione (N‐PTD).