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Molecular Dynamics Evaluation of Removal of Acid Gases from SNG by Ionic Liquid
journal contribution
posted on 2019-10-18, 16:34 authored by Wanxiang Zhang, Xiaobin Liu, Hongru Zhang, Shuhua Li, Jingwei Yang, Peizhe Cui, Zhaoyou Zhu, Yixin Ma, Yinglong WangA process
for removing acid gas from synthetic natural gas based
on ionic liquids (ILs) at room temperature is proposed. The structural
properties, such as the radial and special distribution functions,
and the dynamic properties, such as the self-diffusivity, are computed
by molecular dynamics simulation methods. The microscopic characteristics
are related to the macroscopic properties. The effects of different
alkyl chain lengths and anionic ILs on the absorption process are
studied. The ILs are proven to have good adsorption effects on acid
gases, and the optimum IL, namely, [bmim][Tf2N], is determined.
The structure–property relationships between the ILs and the
dissolution diffusion are the basis for designing novel ILs. The design
process is simulated by Aspen Plus. The results show that the process
has good removal effects and that three key stream concentrations
are increased compared with those based on a traditional solvent process.
The capture rate of CO2 is 97.6%, the removal rate of H2S is 94.2%, and the CH4 concentration is 98.0%.
The sensitivity analysis provides a decision-making basis for designers.
Each index of product gas meets the requirements of GB 17820-2018,
which enables these gases to be used in remote heating and power applications
through the storage and transportation of the existing natural gas
infrastructure.
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Keywords
alkyl chain lengthsresults showMolecular Dynamics EvaluationGBacid gasesproduct gasSNGdistribution functionsdissolution diffusionpower applicationsCO 2absorption processstream concentrationssensitivity analysisgas infrastructureremoval effectsdynamics simulation methodsacid gasadsorption effectsH 2 SCH 4 concentrationAcid Gasesdesign processdecision-making basisAspen Plusremoval ratenovel ILsroom temperatureIonic Liquidmacroscopic properties
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