Molecular simulations of primary alkanolamines using an extendable force field

Area of Science:

• Computational Chemistry
• Molecular Modeling
• Physical Chemistry

Background:

• Primary alkanolamines are crucial in various chemical processes.
• Accurate molecular simulations require reliable force fields.
• Existing models may not fully capture the complex interactions in alkanolamines.

Purpose of the Study:

• To develop and validate a classical force field for primary alkanolamines.
• To account for the polar, hydrogen-bonding environment in simulations.
• To improve the prediction of thermodynamic properties.

Main Methods:

• A novel force field was developed for NH(2)-C-C-OH backbones.
• Electrostatic charges were calculated considering explicit solvent molecules.
• The model was parameterized on simple alkanolamines and validated on others.

Main Results:

• The force field accurately predicts liquid densities (1.5% uncertainty) and enthalpies of vaporization (1 kJ mol(-1) uncertainty).
• Simulation results closely matched experimental data for densities and enthalpies.
• Analysis revealed complex structure-property relationships in interaction energies.

Conclusions:

• The proposed force field offers a reliable method for simulating primary alkanolamines.
• The approach successfully captures the influence of the polar environment on thermodynamic properties.
• The study provides valuable insights into structure-property relationships for alkanolamines.