Molecular dynamics simulations of 2-(dimethylamino)ethanol (DMEA)

J Phys Chem B. 2015 Apr 16;119(15):5035-46. doi: 10.1021/jp509577x. Epub 2015 Apr 2.

Abstract

We develop a multipurpose force field to investigate the properties of the condensed phases of 2-(dimethylamino)ethanol (DMEA). We use ab initio computations at the HF/6-311++G(2d,2p) level to derive partial charges, obtain force constants, and compute the electrostatic potential of the DMEA. We find that the HF predictions for the dipole moment are in excellent agreement with the experimental result (2.6 D). The computations also show the strong preference of DMEA to form intramolecular hydrogen bonds between the hydrogen in the alcohol group and nitrogen. We have tested the accuracy of our force field by computing coexistence and interfacial properties as well as thermal conductivities in wide range of thermodynamic states. In all these instances we find excellent agreement with the available experimental data. We have further investigated the structure of the liquid by computing pair correlations. Our results indicate a clear preference for DMEA to form low-dimensional structures, such as linear and bifurcated chains, which are driven by the association of the DMEA molecules via the alcohol group. Overall, our force field provides a good basis to compute the bulk and interfacial properties of DMEA.