Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2,Journal of Computational Chemistry

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Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2017-11-21 , DOI: 10.1002/jcc.25123
Himanshu Goel ₁ , Zachary W. Windom ₁ , Amber A. Jackson ₁ , Neeraj Rai ₁

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Vapor liquid equilibria (VLE) and condensed phase properties of carbon dioxide and sulfur dioxide are calculated using first principles Monte Carlo (FPMC) simulations to assess the performance of several density functionals, notably PBE‐D3, BLYP‐D3, PBE0‐D3, M062X‐D3, and rVV10. GGA functionals were used to compute complete vapor liquid coexistence curves (VLCCs) to estimate critical properties, while the hybrid and nonlocal van der Waals functionals were used only for computing density at a single state point due to the high computational cost. Our results show that the BLYP‐D3 functional performs well in predicting VLE properties for both molecules when compared with other functionals. In the liquid phase, pair correlation functions reveal that there is not a significant difference in the location of the peak for the first solvation shell while the peak heights are different for different functionals. Overall, the BLYP‐D3 functional is a good choice for modeling VLE of acidic gases with significant environmental implications such as CO2 and SO2. © 2017 Wiley Periodicals, Inc.

中文翻译：

用于模拟 CO2 和 SO2 气液平衡的密度泛函的性能

使用第一性原理蒙特卡罗 (FPMC) 模拟计算二氧化碳和二氧化硫的汽液平衡 (VLE) 和凝聚相特性，以评估几种密度泛函的性能，特别是 PBE-D3、BLYP-D3、PBE0-D3、M062X ‐D3 和 rVV10。GGA 泛函用于计算完整的汽液共存曲线 (VLCC) 以估计关键特性，而混合和非局部范德华泛函由于计算成本高仅用于计算单个状态点的密度。我们的结果表明，与其他泛函相比，BLYP-D3 泛函在预测两种分子的 VLE 特性方面表现良好。在液相中，对相关函数表明，第一溶剂化壳的峰位置没有显着差异，而不同泛函的峰高不同。总体而言，BLYP-D3 泛函是模拟具有显着环境影响的酸性气体（如 CO2 和 SO2）的 VLE 的不错选择。© 2017 威利期刊公司。

更新日期：2017-11-21

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