Cargando…

Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art

In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not only providing the ranking of chemical reactivities and energy barriers (e.g., for optimal selectivities) but also delivering more reliable equilibrium and (intrinsic/chemical) rate coefficients. This increased re...

Descripción completa

Detalles Bibliográficos
Autores principales: Edeleva, Mariya, Van Steenberge, Paul H.M., Sabbe, Maarten K., D’hooge, Dagmar R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8467432/
https://www.ncbi.nlm.nih.gov/pubmed/34577928
http://dx.doi.org/10.3390/polym13183027
_version_ 1784573396101627904
author Edeleva, Mariya
Van Steenberge, Paul H.M.
Sabbe, Maarten K.
D’hooge, Dagmar R.
author_facet Edeleva, Mariya
Van Steenberge, Paul H.M.
Sabbe, Maarten K.
D’hooge, Dagmar R.
author_sort Edeleva, Mariya
collection PubMed
description In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not only providing the ranking of chemical reactivities and energy barriers (e.g., for optimal selectivities) but also delivering more reliable equilibrium and (intrinsic/chemical) rate coefficients. This increased reliability of kinetic parameters is relevant to support the predictive character of kinetic modeling studies that are addressing actual concentration changes during chemical processes, taking into account competitive reactions and mixing heterogeneities. In the present contribution, guidelines are formulated on how to bridge the fields of computational chemistry and chemical kinetics. It is explained how condensed phase systems can be described based on conventional gas phase computational chemistry calculations. Case studies are included on polymerization kinetics, considering free and controlled radical polymerization, ionic polymerization, and polymer degradation. It is also illustrated how QCC can be directly linked to material properties.
format Online
Article
Text
id pubmed-8467432
institution National Center for Biotechnology Information
language English
publishDate 2021
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-84674322021-09-27 Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art Edeleva, Mariya Van Steenberge, Paul H.M. Sabbe, Maarten K. D’hooge, Dagmar R. Polymers (Basel) Review In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not only providing the ranking of chemical reactivities and energy barriers (e.g., for optimal selectivities) but also delivering more reliable equilibrium and (intrinsic/chemical) rate coefficients. This increased reliability of kinetic parameters is relevant to support the predictive character of kinetic modeling studies that are addressing actual concentration changes during chemical processes, taking into account competitive reactions and mixing heterogeneities. In the present contribution, guidelines are formulated on how to bridge the fields of computational chemistry and chemical kinetics. It is explained how condensed phase systems can be described based on conventional gas phase computational chemistry calculations. Case studies are included on polymerization kinetics, considering free and controlled radical polymerization, ionic polymerization, and polymer degradation. It is also illustrated how QCC can be directly linked to material properties. MDPI 2021-09-07 /pmc/articles/PMC8467432/ /pubmed/34577928 http://dx.doi.org/10.3390/polym13183027 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Review
Edeleva, Mariya
Van Steenberge, Paul H.M.
Sabbe, Maarten K.
D’hooge, Dagmar R.
Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art
title Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art
title_full Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art
title_fullStr Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art
title_full_unstemmed Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art
title_short Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art
title_sort connecting gas-phase computational chemistry to condensed phase kinetic modeling: the state-of-the-art
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8467432/
https://www.ncbi.nlm.nih.gov/pubmed/34577928
http://dx.doi.org/10.3390/polym13183027
work_keys_str_mv AT edelevamariya connectinggasphasecomputationalchemistrytocondensedphasekineticmodelingthestateoftheart
AT vansteenbergepaulhm connectinggasphasecomputationalchemistrytocondensedphasekineticmodelingthestateoftheart
AT sabbemaartenk connectinggasphasecomputationalchemistrytocondensedphasekineticmodelingthestateoftheart
AT dhoogedagmarr connectinggasphasecomputationalchemistrytocondensedphasekineticmodelingthestateoftheart