title: Molecular simulations of primary alkanolamines using an extendable force field.
abstract: A classical force field is proposed for the molecular simulation of primary alkanolamines containing a NH(2)-C-C-OH backbone. A method is devised to take into account the polar (H-bonding) environment of the alkanolamines by calculating electrostatic charges in the presence of explicit solvent molecules. The force field does not use a universal set of charges, but is rather constructed by following a general method for obtaining specific charges for the different alkanolamines. The model is parameterized on the two simplest primary alkanolamines and then validated by calculating thermodynamic properties of five other molecules. Experimental liquid densities and enthalpies of vaporization are also reported in order to complete existing literature data. The predicted ability of the force field is evaluated by comparing the simulation results with experimental densities and enthalpies of vaporization. Densities are predicted with an uncertainty of 1.5 % and enthalpies of vaporization with an uncertainty of 1 kJ mol(-1). A decomposition of the interaction energy into electrostatic and repulsive-dispersive interactions and an analysis of hydrogen-bond statistics lead to a complex picture. Some terms of these interactions are related to the molecular structure in a clear way, others are not. The results provide insights into the structure-property relations that contribute to a better description of the thermodynamic properties of alkanolamines.
authors.affiliation: Institut de Chimie de Clermont-Ferrand, Université Blaise Pascal Clermont-Ferrand & CNRS, Aubière, France.
authors.forename: Mickaël R
authors.initials: MR
authors.lastname: Simond
authors.forename: Karine
authors.initials: K
authors.lastname: Ballerat-Busserolles
authors.forename: Jean-Yves
authors.initials: JY
authors.lastname: Coxam
authors.forename: Agílio A H
authors.initials: AA
authors.lastname: Pádua