基于固-液平衡和Erying绝对速率理论推算丁二酸酐液体黏度

首先,利用Erying绝对速率理论和固-液平衡给出了反推计算丁二酸酐黏度的方法。其次,实验测量了丁二酸酐在1,4-丁内酯中的溶解度数据及该体系的混合溶液黏度数据。再次,使用NRTL模型回归了溶解度数据得到了能量作用参数,以此为基础计算了该混合溶液的过量性质,利用计算结果和Rother关系得到了该混合溶液的流动吉布斯过量自由能。最后,利用这些数据回归得到丁二酸酐黏度模型,该模型可为丁二酸酐结晶装置的设计及优化提供相关参考。

Potassium carbonate-based ternary transition temperature mixture(deep eutectic analogues)for CO_(2)absorption:Characterizations and DFT analysis

Is it possible to improve CO_(2)solubility in potassium carbonate(K_(2)CO_(3))-based transition temperature mixtures(TTMs)?To assess this possibility,a ternary transition-temperature mixture(TTTM)was prepared by using a hindered amine,2-amino-2-methyl-1,3-propanediol(AMPD).Fourier transform infrared spectroscopy(FT-IR)was employed to detect the functional groups including hydroxyl,amine,carbonate ion,and aliphatic functional groups in the prepared solvents.From thermogravimetric analysis(TGA),it was found that the addition of AMPD to the binary mixture can increase the thermal stability of TTTM.The viscosity findings showed that TTTM has a higher viscosity than TTM while their difference was decreased by increasing temperature.In addition,Eyring’s absolute rate theory was used to compute the activation parameters(∆G^(*),∆H^(*),and ∆S^(*)).The CO_(2)solubility in liquids was measured at a temperature of 303.15 K and pressures up to 1.8 MPa.The results disclosed that the CO_(2)solubility of TTTM was improved by the addition of AMPD.At the pressure of about 1.8 MPa,the CO_(2)mole fractions of TTM and TTTM were 0.1697 and 0.2022,respectively.To confirm the experimental data,density functional theory(DFT)was employed.From the DFT analysis,it was found that the TTTM+CO_(2)system has higher interaction energy(|∆E|)than the TTM+CO_(2)system indicating the higher CO_(2)affinity of the former system.This study might help scientists to better understand and to improve CO_(2)solubility in these types of solvents by choosing a suitable amine as HBD and finding the best combination of HBA and HBD.

基于Eyring反应速率理论的溶液黏度模型

溶液黏度的关联、预测模型和理论研究,在化学工程和溶液热力学理论中占有重要的地位。本文对基于Eyring反应速率理论的溶液黏度模型研究进行了概述。在基于Eyring黏度方程的基础上,分别介绍了通过溶液相平衡关系、基团贡献法和过量函数模型来计算混合物黏度的方法。最后对这3方面进行展望,提出了进一步发展基于Eyring理论黏度模型的研究建议。