Role of hydrogen bond capacity of solvents in reactions of amines with CO2: A computational study.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of environmental sciences"
DOI: 10.1016/j.jes.2020.01.019
Abstract: Various computational methods were employed to investigate the zwitterion formation, a critical step for the reaction of monoethanolamine with CO2, in five solvents (water, monoethanolamine, propylamine, methanol and chloroform) to probe the effect of hydrogen… read more here.
Keywords: bond capacity; capacity solvents; hydrogen bond;
Molecular Dynamics using Non-variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00721
Abstract: We extend the framework for polarizable force fields to include the case where the electrostatic multipoles are not determined by a variational minimization of the electrostatic energy. Such models formally require that the polarization response… read more here.
Keywords: molecular dynamics; energy; bond capacity; force ... See more keywords