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溶剂效应计算中两种积分方法的比较研究
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作者 董博 陈飞武 韦美菊 《物理化学学报》 SCIE CAS CSCD 北大核心 2010年第4期1043-1050,共8页
采用多面体表面模拟溶质空腔, 讨论了溶剂效应计算中近似积分方法和解析积分方法的平行性和收敛性. 我们发现: 对所研究的 40 个中性分子, 近似方法和解析方法之间的平行性较好; 但是, 对于 20 个正离子和27 个负离子, 当溶质空腔分别为... 采用多面体表面模拟溶质空腔, 讨论了溶剂效应计算中近似积分方法和解析积分方法的平行性和收敛性. 我们发现: 对所研究的 40 个中性分子, 近似方法和解析方法之间的平行性较好; 但是, 对于 20 个正离子和27 个负离子, 当溶质空腔分别为 0.002 和 0.001 a.u.的等电荷密度面时, 近似方法和解析方法之间的平行性较差,因此, 近似方法的可靠性不一定有保证. 我们还发现当多面体的表面无限趋近空腔的表面时, 不管采用何种多面体序列, 近似方法和解析方法的基态总能量都基本趋向同一极限值. 展开更多
关键词 溶剂效应 近似积分方法 解析积分方法 多面体
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偏积分方法与数值方法的比较分析
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作者 黄庆宏 张敏 刘会娟 《南京师范大学学报(工程技术版)》 CAS 2009年第3期33-36,共4页
在介绍偏积分近似方法基本概念的基础上,在结构化网格中,用有限容积法数值求解稳态热传导问题.同时进行偏积分近似解、精确解和数值解的比较分析.从计算结果可以得到令人满意的一致性.这些充分证明偏积分近似方法、解析方法和数值计算... 在介绍偏积分近似方法基本概念的基础上,在结构化网格中,用有限容积法数值求解稳态热传导问题.同时进行偏积分近似解、精确解和数值解的比较分析.从计算结果可以得到令人满意的一致性.这些充分证明偏积分近似方法、解析方法和数值计算方法的实用性和互补性. 展开更多
关键词 积分近似方法 数值方法 解析方法
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Simulating Ultrasound Reflections Using Rayleigh Integral Method in Complex Biological Media
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作者 MalakNasser Walid Hassan +1 位作者 Ali Hage-Diab Souheil Hakeem 《Journal of Life Sciences》 2013年第12期1288-1296,共9页
This paper exploits the Rayleigh integral method to simulate the propagation of transmitted ultrasonic waves and received echoes through various media. Performed simulations study the effect of apodization using diffe... This paper exploits the Rayleigh integral method to simulate the propagation of transmitted ultrasonic waves and received echoes through various media. Performed simulations study the effect of apodization using different types of windows and the effect of medium properties on the reflections obtained. All estimations are done using the Rayleigh integral method simplified by the Fresnel approximation. Five different interfaces are considered: tissue-bone-tissue, tissue-fat-bone, fat-muscle-bone, air-fat-bone and water-fat-bone. The apodization simulations show that the hamming window is more efficient than the rectangular and triangular windows for obtaining a more consistent beam. In the second set of simulations, reflections are mapped with respect to the depth from which these reflections are generated. It demonstrates that the solid and water media allow for the attainment of echoes from deeper regions as compared to the air medium. Matlab is used as the simulation framework. 展开更多
关键词 ULTRASOUND REFLECTIONS Rayleigh integral apodization.
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A New Method for Analyzing VOCs Emission from Dry Materials 被引量:4
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作者 ZHANG Tao JIA Li 《Journal of Thermal Science》 SCIE EI CAS CSCD 2008年第3期228-232,共5页
An approximate integral method for volatile compounds emission from plate is presented in this paper. The gas-phase mass transfer resistance was neglected for simplifying computation. Compared to Laplace Transformatio... An approximate integral method for volatile compounds emission from plate is presented in this paper. The gas-phase mass transfer resistance was neglected for simplifying computation. Compared to Laplace Transformation Method, the method suggested is simple, and emission flux, chamber concentration of volatile compounds and concentration distribution of volatile compounds in the material can be determined conveniently. Results of the present method show good agreement with experimental data. The influence of CO, D, K and N on concentration of total volatile organic compounds (TVOC) in the air is also calculated. 展开更多
关键词 approximate integral method emission flux concentration distribution
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