Molecular dynamics study of ethanolamine as a pure liquid and in aqueous solution

被引:76
作者
da Silva, Eirik F. [1 ]
Kuznetsova, Tatyana
Kvamme, Bjorn
Merz, Kenneth M., Jr.
机构
[1] Norwegian Univ Sci & Technol, Dept Chem Engn, N-7491 Trondheim, Norway
[2] SINTEF Mat & Chem, NO-7465 Trondheim, Norway
[3] Univ Bergen, Dept Phys, N-5007 Bergen, Norway
[4] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA
关键词
D O I
10.1021/jp068227p
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Molecular dynamics simulations have been carried out for ethanolamine as a pure liquid and in aqueous solution at 298 and 333 K. The ethanolamine force field has been parametrized to reproduce intramolecular energies from quantum mechanical calculations and experimentally determined properties of the liquid. The results are presented for conformer distributions, density, enthalpy of vaporization, self-diffusion constant, dielectric constant, and radial distribution functions. The results strongly suggest that the main (O-C-C-N) dihedral tends to stay in its gauche conformers in solution and that the ethanolamine molecules populate conformers with a significant degree of intramolecular hydrogen bonding. This result is also supported by results from a continuum solvation model. Simulation of a 10 mol % aqueous ethanolamine system suggests that ethanolamine is preferentially solvated to by water molecules. The results suggest that ethanolamine dimer formation in aqueous solution is very limited. Simulations were also carried out for CO2 in an aqueous ethanolamine system. The results suggest that CO2 has a comparable level of attraction to ethanolamine and water. The degree of interaction between CO2 and the amine and alcohol functionalities in ethanolamine also appear to be of comparable strength.
引用
收藏
页码:3695 / 3703
页数:9
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