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Simulated Annealing Study on Structures and Energetics of CO2 in Argon Clusters
Molecular structure van der Waals cluster Simulated annealing algorithm
2012/4/5
The minimum-energy configurations and energetic properties of the ArN-CO2 (N=1-19) van der Waals clusters were investigated by a simulated annealing algorithm. A newly de-veloped Ar-CO2 potential ener...
CO2 dissociation activated through electron attachment on reduced rutile TiO2(110)-1x1 surface
CO2 dissociation activated TiO2(110)-1x1 surface
2011/9/1
Converting CO2 to useful compounds through the solar photocatalytic reduction has been one of the most promising strategies for artificial carbon recycling. The highly relevant photocatalytic substrat...
采用分子动力学模拟(MD)方法对甲醇和乙醇在超临界二氧化碳中的无限稀释扩散系数进行了模拟计算, 并应用泰勒分散理论, 采用超临界色谱仪对模拟结果进行了实验验证. 模拟计算值与实验值较吻合, 且变化规律基本一致, 表明采用这种新方法可以准确有效地预测超临界体系的扩散性质, 能够方便地应用于工程设计.
摘要 本文报道了CW-CO2激光引发的CF2HCH3与Cl2的反应.除主要产物CF2=CH2外,还有CF2ClCH3. CF2ClCH2Cl. CF2=CHCl. CF2=CCl2和CF2Cl2.为了探索应用激光方法合成CF2=CH2的可能性,研究了激光输出功率. 照射时间. 反应体系中CF2HCH3与Cl2的比例及样品压力对CF2=CH2得率的影响.同时为了探讨反应机理,还进行了TEA-CO2激...