Accelerate the Electrolyte Perturbed-Chain Statistical Associating Fluid Theory–Density Functional Theory Calculation With the Chebyshev Pseudo-Spectral Collocation Method. Part II. Spherical Geometry and Anderson Mixing

Frontiers in Chemistry

Yunhao Sun¹  Xiaoyan Ji¹  Xiang Ling²  Gulou Shen³  Xiaohua Lu⁴  Zhengxing Dai⁴ 

[1]Division of Energy Science/Energy Engineering, Luleå University of Technology, Luleå, Sweden

[2]Jiangsu Key Laboratory of Process Enhancement and New Energy Equipment Technology, School of Mechanical and Power Engineering, Nanjing Tech University, Nanjing, China

[3]National and Local Joint Engineering Research Center for Deep Utilization Technology of Rock-Salt Resource, Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huaian, China

[4]State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, China

关键词: density functional theory;    algorithm;    ionic liquids;    CO2;    electrolyte perturbed-chain statistical associating fluid theory (ePC-SAFT);   

DOI  :  10.3389/fchem.2021.801551

来源: DOAJ

【 摘 要 】

To improve the efficiency of electrolyte perturbed-chain statistical associating fluid theory–density functional theory (ePC-SAFT-DFT) calculation of the confined system, in this work, first, the Chebyshev pseudo-spectral collocation method was extended to the spherical pores. Second, it was combined with the Anderson mixing algorithm to accelerate the iterative process. The results show that the Anderson mixing algorithm can reduce the computation time significantly. Finally, based on the accelerated ePC-SAFT-DFT program, a systematic study of the effects of the temperature, pressure, pore size, and pore shape on the CO2 solubilities in the ionic liquids (ILs) confined inside the silica nanopores was conducted. Based on the simulation results, to obtain high CO2 solubilities in the ILs confined in silica, a better option is to use the silica material with a narrow spherical pore, and the IL-anion should be selected specifically considering that it has a more significant impact on the absorption enhancement effect.

【 授权许可】

Unknown