Title : ( Molecular Dynamics Simulation of CO2-MEA Mixtures: Structural View )
Authors: Fatemeh Moosavi , Farkhonde Abdollahi , Mohammad Razmkhah ,
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Abstract
MD simulation performed for solution of MEA containing 216 molecules and various mole fractions of CO2 from x=0 to 0.065 at constant temperature and pressure of 313 K and 2×10-8 katm, respectively, showed gas is interred into MEA solvent by compacting chain part of MEA and moving towards C…N distribution. Because of less steric hindrance for interaction and less hydrogen atoms surrounding oxygen, O…O interaction is the strongest among the others as well as the ability of enjoying strong hydrogen bond. CO2 takes place in free spaces among solvent's molecules without decaying solvent structure.
Keywords
, Monoethanolamine; MEA, CO2 Hydrogen Bond; Radial Distribution Function; Structural Analysis
@inproceedings{paperid:1044355,
author = {Moosavi, Fatemeh and Abdollahi, Farkhonde and Razmkhah, Mohammad},
title = {Molecular Dynamics Simulation of CO2-MEA Mixtures: Structural View},
booktitle = {17th Iranian Physical Chemistry Conference},
year = {2014},
location = {تهران, IRAN},
keywords = {Monoethanolamine; MEA-CO2 Hydrogen Bond; Radial Distribution Function; Structural Analysis},
}
%0 Conference Proceedings
%T Molecular Dynamics Simulation of CO2-MEA Mixtures: Structural View
%A Moosavi, Fatemeh
%A Abdollahi, Farkhonde
%A Razmkhah, Mohammad
%J 17th Iranian Physical Chemistry Conference
%D 2014
