A Transferable Force Field for Primary, Secondary, and Tertiary Alkanolamines
Gustavo A Orozco1,2, Véronique Lachet1, Carlos Nieto-Draghi1
1IFP Energies Nouvelles , 1-4 Avenue de Bois-Préau, 92852 Rueil-Malmaison, France.
Journal of Chemical Theory and Computation
|November 20, 2015
Summary
Researchers developed a new transferable force field for alkanolamines, essential industrial solvents. This force field accurately predicts physical properties and solution behavior, advancing molecular simulations for these compounds.
Area of Science:
- Chemical Engineering
- Computational Chemistry
- Physical Chemistry
Background:
- Alkanolamines are crucial industrial solvents.
- Existing force fields lack transferability for alkanolamines.
- Accurate molecular modeling is needed for process optimization.
Purpose of the Study:
- Develop a transferable anisotropic united-atom (AUA4) force field for primary, secondary, and tertiary alkanolamines.
- Validate the force field by reproducing experimental physical properties.
- Assess the force field's ability to predict solution behavior.
Main Methods:
- Development of an anisotropic united-atom (AUA4) force field.
- Molecular dynamics simulations.
- Comparison of simulated properties with experimental data for densities, enthalpies of vaporization, vapor pressures, boiling points, critical properties, radial distribution functions, viscosity, and excess enthalpies.
Main Results:
- The AUA4 force field accurately reproduces experimental densities for six alkanolamines across various temperatures.
- Predicted vaporization enthalpies, vapor pressures, boiling points, critical temperatures, and critical densities align well with experimental values.
- Calculated viscosity coefficients and excess enthalpies of aqueous solutions show excellent qualitative agreement with experimental data.
Conclusions:
- The developed AUA4 force field is suitable for simulating primary, secondary, and tertiary alkanolamines.
- This force field enables accurate predictions of bulk and solution properties for alkanolamines.
- The advancement facilitates improved molecular simulations in industrial applications involving alkanolamines.
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