In this work, reaction cross-sections were calculated and Excitation Functions were evaluated for productions of 208Bi, 212,211,210At, 211,210Po isotopes using EXIFON code in the energy range from 0 MeV to 30 MeV. The...In this work, reaction cross-sections were calculated and Excitation Functions were evaluated for productions of 208Bi, 212,211,210At, 211,210Po isotopes using EXIFON code in the energy range from 0 MeV to 30 MeV. The code is based on an analytical model for statistical multistep direct and multistep compound reactions (SMD/SMC model). This work also investigates the shell structure effect on the reaction cross-section, the results obtained show that the cross-sections of (a, na) reaction for both with shell correction and without shell correction are zeros at energies range considered, this shows that the energy of the incident particle is below the threshold of this reaction due to the present of coulomb repulsive force between the projectile and target nucleus.展开更多
In this work, the reaction cross-section for neutron-induced reactions on 127I isotope was calculated using EXIFON code in the energy range of incident particle from 0 MeV to 30 MeV. The code is based on an analytical...In this work, the reaction cross-section for neutron-induced reactions on 127I isotope was calculated using EXIFON code in the energy range of incident particle from 0 MeV to 30 MeV. The code is based on an analytical model for statistical multistep direct and multistep compound reactions (SMD/SMC model). In order to see the effect of nuclear structure on cross sections, the calculation was done using nuclear shell structure effect and without considering shell structure effect. Obtained results and statistical analysis showed that shell structure effect does not give significant changes to the cross-section at considered energy ranges. This shows that EXIFON code is a good tool for investigation of nuclear reaction cross section and is useful in the production of the radioisotopes of Iodine, Antimony and tellurium of high purity and in an efficient manner using cyclotron or nuclear reactors, these isotopes have potential application for field of medical science especially for diagnostics and therapeutic purposes.展开更多
The detailed mechanism of CuI-catalyzed C-O intramolecular coupling reaction of 2-（2-bromo-4-fluoro-phenyl）-l- cyclohexen-1-yl trifluoromethane-sulfonate was studied with the density functional theory （DFT）. The g...The detailed mechanism of CuI-catalyzed C-O intramolecular coupling reaction of 2-（2-bromo-4-fluoro-phenyl）-l- cyclohexen-1-yl trifluoromethane-sulfonate was studied with the density functional theory （DFT）. The geometries of the reactants, transition states, intermediates and products were optimized at the B3LYP/6-31 ＋G＊ level. Meanwhile, the single point energy of species involved in gas and solvent at B3LYP/6-31 I＋G＊ level was individually investigated. Polarizable continuum models （PCM） were applied to the dioxane and water solutions at the same level, respectively. Results show that the rate-limiting step, M3→TS3, does not change in different solutions. However, the activation energy in a dioxane solution is lower than that in water, which explains the previous experimental results. Compared with the non-catalyzed reaction process, the activation energy of the rate- limiting step is reduced by 56.53 kJ mo1-1 in gas and 44.84 kJ mol-l in solvent, demonstrating a high catalytic efficiency of CuI.展开更多
目的研究海因环氧树脂的固化行为,为绿色环保水性涂层和表面粘接剂的开发与研制提供一定的基础数据和理论指导。方法合成了一种新型海因环氧树脂,以六氢苯酐(HHPA)为固化剂,制备了海因环氧/HHPA树脂体系。采用差示扫描量热法研究其在不...目的研究海因环氧树脂的固化行为,为绿色环保水性涂层和表面粘接剂的开发与研制提供一定的基础数据和理论指导。方法合成了一种新型海因环氧树脂,以六氢苯酐(HHPA)为固化剂,制备了海因环氧/HHPA树脂体系。采用差示扫描量热法研究其在不同升温速率下的固化行为,通过Melak等效转换公式及双参数(m,n)自催化模型,分别确定海因环氧/HHPA树脂体系的固化反应机理函数和相关动力学参数,得到固化反应动力学方程。结果所制备的新型海因环氧值为0.65当量,无机氯含量为0.000 673当量,有机氯含量为0.0274当量。通过Ozawa-Flynn-Wall法和Friedman-Reich-Levi法确定了海因环氧树脂/HHPA体系的表观活化能分别为82.2、83.7 k J/mol,通过malek方程计算得到树脂体系的反应级数n=1.531,m=0.68,指前因子A=1.75×10^(10)。所建立的固化动力学方程为βdα/dT=1.75×10^(10)α^(0.68)(1-α)^(1.531)expa(-Eα/RT)。结论海因环氧树脂/HHPA固化反应按照自催化反应机理进行,并建立了海因环氧树脂的固化反应动力学模型。所确立的固化反应动力学模型计算得到的曲线与实验得到的DSC曲线吻合较好,在该研究范围内能较好地描述海因环氧树脂/HHPA体系的固化反应过程。展开更多
文摘In this work, reaction cross-sections were calculated and Excitation Functions were evaluated for productions of 208Bi, 212,211,210At, 211,210Po isotopes using EXIFON code in the energy range from 0 MeV to 30 MeV. The code is based on an analytical model for statistical multistep direct and multistep compound reactions (SMD/SMC model). This work also investigates the shell structure effect on the reaction cross-section, the results obtained show that the cross-sections of (a, na) reaction for both with shell correction and without shell correction are zeros at energies range considered, this shows that the energy of the incident particle is below the threshold of this reaction due to the present of coulomb repulsive force between the projectile and target nucleus.
文摘In this work, the reaction cross-section for neutron-induced reactions on 127I isotope was calculated using EXIFON code in the energy range of incident particle from 0 MeV to 30 MeV. The code is based on an analytical model for statistical multistep direct and multistep compound reactions (SMD/SMC model). In order to see the effect of nuclear structure on cross sections, the calculation was done using nuclear shell structure effect and without considering shell structure effect. Obtained results and statistical analysis showed that shell structure effect does not give significant changes to the cross-section at considered energy ranges. This shows that EXIFON code is a good tool for investigation of nuclear reaction cross section and is useful in the production of the radioisotopes of Iodine, Antimony and tellurium of high purity and in an efficient manner using cyclotron or nuclear reactors, these isotopes have potential application for field of medical science especially for diagnostics and therapeutic purposes.
文摘The detailed mechanism of CuI-catalyzed C-O intramolecular coupling reaction of 2-（2-bromo-4-fluoro-phenyl）-l- cyclohexen-1-yl trifluoromethane-sulfonate was studied with the density functional theory （DFT）. The geometries of the reactants, transition states, intermediates and products were optimized at the B3LYP/6-31 ＋G＊ level. Meanwhile, the single point energy of species involved in gas and solvent at B3LYP/6-31 I＋G＊ level was individually investigated. Polarizable continuum models （PCM） were applied to the dioxane and water solutions at the same level, respectively. Results show that the rate-limiting step, M3→TS3, does not change in different solutions. However, the activation energy in a dioxane solution is lower than that in water, which explains the previous experimental results. Compared with the non-catalyzed reaction process, the activation energy of the rate- limiting step is reduced by 56.53 kJ mo1-1 in gas and 44.84 kJ mol-l in solvent, demonstrating a high catalytic efficiency of CuI.
文摘目的研究海因环氧树脂的固化行为,为绿色环保水性涂层和表面粘接剂的开发与研制提供一定的基础数据和理论指导。方法合成了一种新型海因环氧树脂,以六氢苯酐(HHPA)为固化剂,制备了海因环氧/HHPA树脂体系。采用差示扫描量热法研究其在不同升温速率下的固化行为,通过Melak等效转换公式及双参数(m,n)自催化模型,分别确定海因环氧/HHPA树脂体系的固化反应机理函数和相关动力学参数,得到固化反应动力学方程。结果所制备的新型海因环氧值为0.65当量,无机氯含量为0.000 673当量,有机氯含量为0.0274当量。通过Ozawa-Flynn-Wall法和Friedman-Reich-Levi法确定了海因环氧树脂/HHPA体系的表观活化能分别为82.2、83.7 k J/mol,通过malek方程计算得到树脂体系的反应级数n=1.531,m=0.68,指前因子A=1.75×10^(10)。所建立的固化动力学方程为βdα/dT=1.75×10^(10)α^(0.68)(1-α)^(1.531)expa(-Eα/RT)。结论海因环氧树脂/HHPA固化反应按照自催化反应机理进行,并建立了海因环氧树脂的固化反应动力学模型。所确立的固化反应动力学模型计算得到的曲线与实验得到的DSC曲线吻合较好,在该研究范围内能较好地描述海因环氧树脂/HHPA体系的固化反应过程。
