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Accelerate the Elec...
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
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- Sun, Yunhao (author)
- Luleå tekniska universitet,Energivetenskap,Jiangsu Key Laboratory of Process Enhancement and New Energy Equipment Technology, School of Mechanical and Power Engineering, Nanjing Tech University, Nanjing, China
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- Dai, Zhengxing (author)
- State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, China
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- Shen, Gulou (author)
- 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
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- Lu, Xiaohua (author)
- State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, China
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- Ling, Xiang (author)
- Jiangsu Key Laboratory of Process Enhancement and New Energy Equipment Technology, School of Mechanical and Power Engineering, Nanjing Tech University, Nanjing, China
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- Ji, Xiaoyan (author)
- Luleå tekniska universitet,Energivetenskap
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(creator_code:org_t)
- 2022-01-24
- 2022
- English.
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In: Frontiers in Chemistry. - : Frontiers Media SA. - 2296-2646. ; 9
- Related links:
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https://doi.org/10.3...
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https://www.frontier...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- To improve the efficiency of electrolyte perturbed-chain statistical associatingfluidtheory–density functional theory (ePC-SAFT-DFT) calculation of the confined system, inthis work,first, the Chebyshev pseudo-spectral collocation method was extended to thespherical pores. Second, it was combined with the Anderson mixing algorithm toaccelerate the iterative process. The results show that the Anderson mixing algorithmcan reduce the computation time significantly. Finally, based on the accelerated ePC-SAFT-DFT program, a systematic study of the effects of the temperature, pressure, poresize, and pore shape on the CO2solubilities in the ionic liquids (ILs) confined inside the silicananopores was conducted. Based on the simulation results, to obtain high CO2solubilitiesin the ILs confined in silica, a better option is to use the silica material with a narrowspherical pore, and the IL-anion should be selected specifically considering that it has amore significant impact on the absorption enhancement effect.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Maskinteknik -- Energiteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Mechanical Engineering -- Energy Engineering (hsv//eng)
Keyword
- density functional theory
- algorithm
- ionic liquids
- CO2
- electrolyte perturbed-chain statistical associatingfluid theory (ePC-SAFT)
- Energiteknik
- Energy Engineering
Publication and Content Type
- ref (subject category)
- art (subject category)
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