Molecular Dynamics Simulations for Systematic Prediction of the CO2 Solubility of Physical Absorbents

JOURNAL OF CHEMICAL ENGINEERING OF JAPAN

Ryo Nagumo²  Yukihiro Muraki²  Masaki Taniguchi²  Hiromitsu Takaba¹  Shuichi Iwata²  Haruki Furukawa²  Hideki Mori² 

[1] Department of Environmental and Energy Chemistry, Faculty of Engineering, Kogakuin University;Department of Materials Science and Engineering, Nagoya Institute of Technology

关键词: Free Energy Calculation;    Glycerol;    PEG;    PEGDME;    Physical Absorption;   

DOI  :  10.1252/jcej.14we428

来源: Maruzen Company Ltd

【 摘 要 】

References(21)Cited-By(2)A simple theoretical methodology to predict the CO2 solubilities of physical absorbents is proposed based on free energy calculations using molecular dynamics simulations. Here, the free energy profiles were estimated for a CO2 molecule approaching several types of solvent molecules: polyethylene glycol (PEG), polyethylene glycol dimethyl ether, tetraglyme, glycerol, glycerol carbonate, and methanol. Remarkable differences were observed between the minimum values of the free energy profiles for the seven solvents. The energetic minima of the PEGs were deeper and wider than those of the other solvents, demonstrating that PEG solvents have higher affinity for CO2. It was also suggested that the simulated minimum values for these profiles are correlated with the experimental CO2 absorbed amounts. The refinement of our simple approach can contribute to the efficient screening of possible physical absorbents for carbon capture and storage.

【 授权许可】

Unknown