摘要
采用数值分析方法对反应动力学方程为复杂的双曲型动力学方程时催化剂颗粒内扩散有效因子进行了严格计算。采用弦位法、ＧａｕｓＬｅｇｅｎｄｒｅ求积公式和Ｒｏｍｂｅｒｇ加速求积公式等数值计算方法，解出催化剂颗粒中心处反应物浓度ＣＡ０，进而求出内扩散有效因子。此法适用于任何形状的催化剂颗粒和任何形式的反应动力学方程。与近似法的比较表明，以往计算内扩散有效因子的近似法在内扩散阻力较大时，与严格法结果接近；随内扩散阻力减小，差异逐渐增大。
The internal effectiveness factor of catalyst particle was calculated where HougenWatson kinetic model was applied for describing the catalytic reaction. CA0, the concentration of reactant at the center of particle, was obtained from solving the implicit equation L=CASCA0 De(CA)dCA 2CACA0De(CA)rP(CA)dCA 1/2 by Regula Falsi method. The internal integral appeared in denominator was performed by Romberg accelerating numerical integration, and the external integral by GaussLegendre integration. The rigorous calculation of the internal effectiveness factor can be applied for any kinetic equation and particle geometry. In comparision with the results of approximate calculation, it is found that the results of approximate calculation are close to those of the rigorous calculation only in the case of strong diffusion resistance, while considerable errors between approximate and rigorous calculations exist when the internal diffusion resistance is not strong enough.
出处
《计算机与应用化学》
CAS
CSCD
1999年第3期231-235,共5页
Computers and Applied Chemistry
