Carbon dioxide in monoethanolamine: Interaction and its effect on structural and dynamic properties by molecular dynamics simulation

Molecular dynamics simulation study of carbon dioxide-monoethanolamine, CO2-MEA, was performed at constant pressure and temperature in a spanning range of CO2 mole fraction. Since alkanolamine is an industrial solvent to capture gas impurity, investigating the structural analysis and interaction with gas seems substantial. Force field validation was carried out regarding the thermophysical and transport properties of pure MEA at 313 and 333 K. Structural analyses revealed that gas molecules locate among solvent particles by compacting some parts of MEA in order to achieve a position through free spaces of solvent confirmed by atomic Z-density and trajectory. Diffusion coefficient and energy contribution introduced x = 0.036 as dissolving point. The orientation of gas molecules among solvent, hydrogen bond interaction, and coordination number calculations demonstrated a stronger interaction of solute and solvent and its involvement with N-H(N) head of MEA. (C) 2015 Elsevier Ltd. All rights reserved.