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Computational study on reaction enthalpies of urethane‐forming reactions
Author(s) -
Zhao Yusheng,
Suppes Galen J.
Publication year - 2015
Publication title -
polymer engineering and science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.503
H-Index - 111
eISSN - 1548-2634
pISSN - 0032-3888
DOI - 10.1002/pen.24086
Subject(s) - standard enthalpy of formation , thermodynamics , materials science , solvent , computational chemistry , chemistry , organic chemistry , physics
Computational calculations were performed on urethane‐forming reactions using Gaussian 09 software (i.e. molecular modeling) toward the goal of providing thermodynamic parameters. Total electronic and thermal enthalpies and zero‐point vibrational energies of reactants and products were computed by the software and then reaction enthalpies were calculated based on these results. The location of functional groups has the most significant impact on reaction enthalpies while molecular size, chain length and solvent effect have relatively less impact on reaction enthalpies. By comparison to new experimental studies and values reported in literature, better‐informed recommendations on which values of reaction enthalpies to use for urethane foam process simulation were provided. The utility of computational chemistry results succeeded in being an enabling technology to improve foam process simulation. In turn, simulation of urethane‐forming reactions is useful to bridge the gap between fundamental computational chemistry calculations and practical applications. POLYM. ENG. SCI., 55:1420–1428, 2015. © 2015 Society of Plastics Engineers