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Mickaël R. Simond, Dr. Karine Ballerat-Busserolles, Dr. Jean-Yves Coxam and Prof. Agílio A. H. Pádua Molecular Simulations of Primary Alkanolamines Using an Extendable Force Field ChemPhysChem 13

Article first published online: 9 OCT 2012 | DOI: 10.1002/cphc.201200508

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Headed for a force field: A transferable force field for the molecular simulation of alkanolamines based on the N[BOND]C[BOND]C[BOND]O structure is presented, incorporating polarization effects due to hydrogen bonding. The results provide insights into the structure–property relations that contribute to a better description of the thermodynamic properties of alkanolamines (see picture).

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