BGS Data Catalogue
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.
Default
Identification info
- Metadata Language
- English (en)
- Dataset Reference Date ()
- 2022-03-22
University of Sheffield
-Kevin Hughes
(Senior Lecture
)Department of Mechanical Engineering, Ella Armitage Building
,Sheffield
,S3 7RD
,- Maintenance and update frequency
- notApplicable
- GEMET - INSPIRE themes
- BGS Thesaurus of Geosciences
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Carbon capture and storage
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- Keywords
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NERC_DDC
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- Limitations on Public Access
- otherRestrictions
- Other constraints
- licenceOGL
- Use constraints
- otherRestrictions
- Other constraints
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The copyright of materials derived from the British Geological Survey's work is vested in the Natural Environment Research Council [NERC]. No part of this work may be reproduced or transmitted in any form or by any means, or stored in a retrieval system of any nature, without the prior permission of the copyright holder, via the BGS Intellectual Property Rights Manager. Use by customers of information provided by the BGS, is at the customer's own risk. In view of the disparate sources of information at BGS's disposal, including such material donated to BGS, that BGS accepts in good faith as being accurate, the Natural Environment Research Council (NERC) gives no warranty, expressed or implied, as to the quality or accuracy of the information supplied, or to the information's suitability for any use. NERC/BGS accepts no liability whatever in respect of loss, damage, injury or other occurence however caused.
- Other constraints
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Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"
- Topic category
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- Geoscientific information
- Begin date
- 2021-08-01
- End date
- 2022-01-31
Spatial Reference System
- Quality Scope
- nonGeographicDataset
- Other
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non geographic dataset
Report
- Dataset Reference Date ()
- 2011
- Explanation
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See the referenced specification
- Degree
Report
- Dataset Reference Date ()
- 2010-12-08
- Explanation
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See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF
- Degree
- Statement
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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.
Metadata
- File identifier
- daf7aff7-c178-1c15-e053-0937940ad7c8 XML
- Metadata Language
- English (en)
- Resource type
- nonGeographicDataset
- Hierarchy level name
-
non geographic dataset
- Metadata Date
- 2023-03-30
- Metadata standard name
- UK GEMINI
- Metadata standard version
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2.3
British Geological Survey
Environmental Science Centre,Keyworth
,NOTTINGHAM
,NOTTINGHAMSHIRE
,NG12 5GG
,United Kingdom
