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爱普列特及其类似物红外吸收光谱的计算机模拟(英文)
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作者 姚立新 谭载友 +2 位作者 廖清江 黎知云 张蜀 《广东药学院学报》 CAS 2001年第1期1-4,共4页
应用计算机辅助分子建模 (CAMM )和分子力学方法模拟一种有效的人类 5α 还原酶 (EC 1.3 .1.30 )抑制物—爱普列特(epristeride (SK&F 10 5 6 5 7,17β [[(1,1 Dimethlethyl)amino]carbonyl]androsta 3 ,5 diene 3 carboxylicacid... 应用计算机辅助分子建模 (CAMM )和分子力学方法模拟一种有效的人类 5α 还原酶 (EC 1.3 .1.30 )抑制物—爱普列特(epristeride (SK&F 10 5 6 5 7,17β [[(1,1 Dimethlethyl)amino]carbonyl]androsta 3 ,5 diene 3 carboxylicacid) )及其类似物的红外吸收光谱。经过详细的计算机三维可视化和动态波形分析 ,对比实验测定的结果 ,表明模拟爱普列特红外吸收光谱曲线波形以及一些特征基团的振动和实验测定的结果相似。 展开更多
关键词 爱普列特 计算机辅助分子建模 模拟红外光谱 能量最小化 动态波形分析 类似物
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从化合物结构到红外光谱图-红外光谱研究的新领域
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作者 冯新泸 罗平亚 《后勤工程学院学报》 2002年第2期37-40,共4页
红外光谱是鉴别有机化合物结构的常用分析手段,通过红外光谱鉴别化合物一般是将实验所得光谱图与光谱图库的参考光谱图相比较,这种鉴别方法需参考光谱图。但是,在巳知的17000000化合物与最大的红外光谱数据库仅有100000张参考光谱图... 红外光谱是鉴别有机化合物结构的常用分析手段,通过红外光谱鉴别化合物一般是将实验所得光谱图与光谱图库的参考光谱图相比较,这种鉴别方法需参考光谱图。但是,在巳知的17000000化合物与最大的红外光谱数据库仅有100000张参考光谱图之间存在巨大矛盾阻碍了这种化合物鉴别技术的应用。化合物结构与它的红外光谱图之间的关系是相当复杂的,不能用简单的关系式来描述。在本文将介绍红外光谱分析领域的最新发展,通过化合物的结构来获得红外光谱图。人工神经网络是处理非线性问题的非常有用的工具,该方法将人工神经网络与新颖的结构码相结合,用己知数据去训练神经网络,该神经网络能够被用于预测未知化合物的红外光谱图,提供了一种获得参考光谱图的途径,该方法被称为模拟红外光谱方法。 展开更多
关键词 化合物结构 模拟红外光谱 结构码 人工神经网络
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Study on the flotation technology and adsorption mechanism of galena–jamesonite separation 被引量:7
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作者 Sun Wei Han Haisheng +1 位作者 Tao Hongbiao Liu Runqing 《International Journal of Mining Science and Technology》 SCIE EI CSCD 2015年第1期53-57,共5页
In order to further separate the concentrate containing galena and jamesonite before undergoing hydrometallurgical process, flotation experiment was performed on the basis of mineralogical analysis.And the adsorption ... In order to further separate the concentrate containing galena and jamesonite before undergoing hydrometallurgical process, flotation experiment was performed on the basis of mineralogical analysis.And the adsorption mechanisms of collector H on galena and jamesonite were also studied by FT-IR spectra analysis and molecular dynamics(MD) simulation. The flotation result shows that the efficient separation can be achieved with H as selective collector. Galena concentrated with Pb grade of 72.09%and Pb recovery of 50.96% was obtained, and jamesonite concentrated with Sb grade and recovery of10.89% and 76.67% respectively was obtained as well. Infrared spectrum analysis indicates that collector H can adsorb on the surface of galena and react with Pb2+to generate hydrophobic salt, while no evident adsorption phenomenon was observed on the surface of jamesonite. The MD simulation and calculation results demonstrate that adsorption energy of collector H on galena and jamesonite surface is à872.74 k J/mol and à500.538 k J/mol, respectively, which means collector H is easier to adsorb on the surface of galena than that of jamesonite. 展开更多
关键词 Mixed concentrationGalena JamesoniteFlotationMolecular dynamic simulationAdsorption energy
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A reduced combustion kinetic model for the methanol-gasoline blended fuels on SI engines. 被引量:3
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作者 LING XinChen WU Feng YAO DongWei 《Science China(Technological Sciences)》 SCIE EI CAS CSCD 2016年第1期81-92,共12页
A reduced combustion kinetic model for the methanol-gasoline blended fuels for SI engines was developed. Sensitivity analysis and rate constant variation methods were used to optimize the kinetic model. Flame propagat... A reduced combustion kinetic model for the methanol-gasoline blended fuels for SI engines was developed. Sensitivity analysis and rate constant variation methods were used to optimize the kinetic model. Flame propagation, shock-tube and jet-stirred reactor systems were modeled in CHEMKIN. The laminar flame speed, ignition delay time and change in concentrations of species were simulated using the reduced kinetic model. The simulation results of reduced chemical mechanism agreed well with the relevant experimental data published in the literature. The experimental investigations on engine bench were also carried out. The in-cylinder pressure and exhaust emissions were obtained by using a combustion analyzer and an FTIR(Fourier transform infrared spectroscopy) spectrometer. Meanwhile, an engine in-cylinder CFD model was established in AVL FIRE and was coupled with the proposed reduced chemical mechanism to simulate the combustion process of methanol-gasoline blends. The simulated combustion process showed good agreement with the engine experimental results and the predicted emissions were found to be in accordance with the FTIR results. 展开更多
关键词 Methanol-gasoline chemical mechanism SI engine CFD simulation
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