Screening Physical Solvents for Methyl Mercaptan Absorption Using Quantum Chemical Calculation Coupled with Experiments

Pengju Liang; Sihui Duan; Qiang Ma; Liangliang Zhang; Guangwen Chu; Bao-Chang Sun

doi:10.1021/acsomega.2c06173

Screening Physical Solvents for Methyl Mercaptan Absorption Using Quantum Chemical Calculation Coupled with Experiments

ACS Omega. 2023 Mar 24;8(13):11790-11800. doi: 10.1021/acsomega.2c06173. eCollection 2023 Apr 4.

Authors

Pengju Liang^{1

2}, Sihui Duan^{1

2}, Qiang Ma³, Liangliang Zhang^{1

2}, Guangwen Chu^{1

2}, Bao-Chang Sun^{1

2}

Affiliations

¹ State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, PR China.
² Research Center of the Ministry of Education for High Gravity Engineering and Technology, Beijing University of Chemical Technology, Beijing 100029, PR China.
³ Daqing Oilfield Kaipu Chemical Co., Ltd, Daqing 163414, P. R. China.

Abstract

This work presents a screening method of physical solvents for methyl mercaptan (MeSH) absorption using quantum chemical calculations. The absorption solubility and thermodynamic behaviors of dimethyl sulfoxide (DMSO), sulfolane (SUL), propylene carbonate (PC), N,N-dimethylformamide (DMF), and 1-methyl-2-pyrrolidinone (NMP) for MeSH were calculated and analyzed using the COSMO-RS model, and the absorption mechanism was probed combining the quantum theory of atoms in molecules (QTAIM) and reduced density gradient (RDG). Results show that the absorption solubility of the five solvents for MeSH by COSMO-RS model calculations follow the order of NMP > PC > DMSO > SUL > DMF, and the van der Waals forces and hydrogen bond forces determine the absorption solubility of physical solvents for MeSH. In addition, the experimental results of MeSH Henry coefficients in the above five solvents follow the same order as the calculated results. However, the calculated Henry coefficients' value largely deviates from the experimental value; therefore, we believe that this calculation method is only available for qualitative screening. This work provided a feasible approach to screening high-performance physical solvents for MeSH removal.