Abstract The present work reports on the first principle modeling for the esterification of citronellol and lauric acid using immobilized Candida rugosa lipase in a batch reactor equipped with a temperature and water activity control system. The first principle model for this process was constructed by deriving mass and energy balances equations. Experiments were conducted to determine the kinetic parameters for the esterification of citronellyl laurate and the results were validated using the experimental data. An ordered bi–bi kinetic model was developed by taking into account the inhibition effects of lauric acid as well as the effect of temperature. Moreover, an additional kinetic constant due to the presence of water as a by-product in the reaction system was also verified. Based on the first principle model developed, the parameters of the esterification reaction kinetics were determined using non-linear regression analysis in the MATLAB software. The kinetic model was validated by comparing the profiles between the simulated and the experimental studies in different operating conditions of the reaction. Subsequently, the validated kinetic model was implemented in the first principle model, and simulation studies were conducted using the MATLAB® software. Based on the profiles of acid conversion, reactor temperature and water activity, these models can capture the reaction behaviour with the R2 values of 95.72 %, 84.75 % and 97.67 %, respectively.

中文翻译：

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配备温度和水分活度控制系统的间歇式反应器中固定化红色念珠菌脂肪酶催化酯化过程的建模

摘要 目前的工作报告了在配备温度和水分活度控制系统的间歇反应器中使用固定化假丝酵母脂肪酶对香茅醇和月桂酸进行酯化的第一性原理建模。该过程的第一个原理模型是通过导出质量和能量平衡方程来构建的。进行实验以确定月桂酸香茅酯酯化的动力学参数，并使用实验数据验证结果。通过考虑月桂酸的抑制作用以及温度的影响，建立了有序的双-双动力学模型。此外，还验证了由于反应系统中存在副产物水而产生的额外动力学常数。基于开发的第一个原理模型，在MATLAB软件中使用非线性回归分析确定酯化反应动力学的参数。通过在不同反应操作条件下比较模拟研究和实验研究之间的曲线来验证动力学模型。随后，在第一原理模型中实现了经过验证的动力学模型，并使用 MATLAB® 软件进行了仿真研究。基于酸转化率、反应器温度和水活度的曲线，这些模型可以捕捉反应行为，R2 值分别为 95.72%、84.75% 和 97.67%。通过在不同反应操作条件下比较模拟研究和实验研究之间的曲线来验证动力学模型。随后，在第一原理模型中实现了经过验证的动力学模型，并使用 MATLAB® 软件进行了仿真研究。基于酸转化率、反应器温度和水活度的曲线，这些模型可以捕捉反应行为，R2 值分别为 95.72%、84.75% 和 97.67%。通过在不同反应操作条件下比较模拟研究和实验研究之间的曲线来验证动力学模型。随后，在第一原理模型中实现了经过验证的动力学模型，并使用 MATLAB® 软件进行了仿真研究。基于酸转化率、反应器温度和水活度的曲线，这些模型可以捕捉反应行为，R2 值分别为 95.72%、84.75% 和 97.67%。