Abstract: Empirical force fields and density functional theory
(DFT) was used to study the binding energies and structures of
methylamine on the surface of activated carbons (ACs). This is a first
step in studying the adsorption of alkyl amines on the surface of
functionalized ACs. The force fields used were Dreiding (DFF),
Universal (UFF) and Compass (CFF) models. The generalized
gradient approximation with Perdew Wang 91 (PW91) functional
was used for DFT calculations. In addition to obtaining the aminecarboxylic
acid adsorption energies, the results were used to establish
reliability of the empirical models for these systems. CFF predicted a
binding energy of -9.227 (kcal/mol) which agreed with PW91 at -
13.17 (kcal/mol), compared to DFF 0 (kcal/mol) and UFF -0.72
(kcal/mol). However, the CFF binding energies for the amine to ester
and ketone disagreed with PW91 results. The structures obtained
from all models agreed with PW91 results.