Chemical kinetic mechanism describing the atmospheric chemistry of 2-amino-2-methyl-1-propanol (AMP) and piperazine (PIP) with OH, NO2, Cl and N2O3. Gaussian software methodology and calculations (UKCCSRC Grant EP/P026214/1)
Amine atmospheric chemistry kinetic mechanism and related Gaussian 09 electronic structure outputs. A text document with a chemical kinetic reaction mechanism appropriate for the atmospheric chemistry of 2-amino-2-methyl-1-propanol (AMP) and piperazine (PIP). This consists of reactions of AMP and PIP with OH, NO2 and Cl considering the various possible hydrogen atom abstraction pathways available to each. These are considered the most important in the context of the likely atmospheric composition at sites where carbon dioxide amine based capture technology would be deployed. For completeness, additional reactions are reported of AMP and PIP with N2O3 leading to their adduct with NO, reactions of AMP and PIP radicals with OH and reactions of the PIP adduct with oxygen and PIP adduct with NO2 each producing an Imine. For each reaction is reported the Gibbs activation energy and the resulting rate constant for atmospheric conditions. The word document gives a description of the methodology used in the Gaussian 09 electronic structure calculation software and the resulting outputs in terms of the constituent atom cartesian coordinates, electronic configuration and energy for 77 distinct configurations of chemical reactant, product, and the intermediate step between reactant and product. UKCCSRC Flexible Funding 2021: Advancements in mixed amine atmospheric kinetic models.
nonGeographicDataset
https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item172620
name: Data
function: download
http://data.bgs.ac.uk/id/dataHolding/13607923
eng
geoscientificInformation
publication
2008-06-01
UKCCS
NGDC Deposited Data
Carbon capture and storage
revision
2022
NERC_DDC
2021-08-01
2022-01-31
creation
2022-03-22
notApplicable
Revision D.01 of the Gaussian 09 software was used to generate the individual species electronic structure data, consisting of the cartesian coordinates of the constituent atoms, the species electronic configuration and energy. From these the potential energy surfaces connecting reactants to products were constructed, and transition state theory then applied to calculate the reported reaction rate constants.
publication
2011
false
See the referenced specification
publication
2010-12-08
false
See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
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University of Sheffield
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originator
British Geological Survey
distributor
British Geological Survey
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British Geological Survey
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2024-04-04