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

Yunhao Sun; Zhengxing Dai; Gulou Shen; Xiaohua Lu; Xiang Ling; Xiaoyan Ji

doi:10.3389/fchem.2021.801551

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

Front Chem. 2022 Jan 24:9:801551. doi: 10.3389/fchem.2021.801551. eCollection 2021.

Authors

Yunhao Sun^{1

2}, Zhengxing Dai³, Gulou Shen⁴, Xiaohua Lu³, Xiang Ling¹, Xiaoyan Ji²

Affiliations

¹ Jiangsu Key Laboratory of Process Enhancement and New Energy Equipment Technology, School of Mechanical and Power Engineering, Nanjing Tech University, Nanjing, China.
² Division of Energy Science/Energy Engineering, Luleå University of Technology, Luleå, Sweden.
³ State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, China.
⁴ 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.

Abstract

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.

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