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.

Date (Creation): 2022-03-22

Citation identifier: http://data.bgs.ac.uk/id/dataHolding/13607923

Point of contact

Organisation name	Individual name	Electronic mail address	Role
University of Sheffield	Kevin Hughes	not available	Originator
British Geological Survey	Enquiries	not available	Distributor
British Geological Survey	Enquiries	not available	Point of contact

Maintenance and update frequency: notApplicable

GEMET - INSPIRE themes, version 1.0

Geology

BGS Thesaurus of Geosciences

UKCCS
NGDC Deposited Data
Carbon capture and storage

dataCentre

Keywords

NERC_DDC

Access constraints: Other restrictions

Other constraints: licenceOGL

Other constraints: Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"

Use constraints: Other restrictions

Other constraints: 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: Available under the Open Government Licence subject to the following acknowledgement accompanying the reproduced NERC materials "Contains NERC materials ©NERC [year]"

Language: English

Topic category

Geoscientific information

Begin date: 2021-08-01

End date: 2022-01-31

Reference System Information

No information provided.

Distribution format

Name	Version

Distributor contact

Organisation name	Individual name	Electronic mail address	Role
British Geological Survey	Enquiries	not available	Distributor

OnLine resource

Protocol	Linkage	Name
	https://webapps.bgs.ac.uk/services/ngdc/accessions/index.html#item172620	Data

Hierarchy level: Non geographic dataset

Other: non geographic dataset

Conformance result

Title: INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology

Date (Publication): 2011

Explanation: See the referenced specification

Pass: No

Conformance result

Title: Commission Regulation (EU) No 1089/2010 of 23 November 2010 implementing Directive 2007/2/EC of the European Parliament and of the Council as regards interoperability of spatial data sets and services

Date (Publication): 2010-12-08

Explanation: See http://eur-lex.europa.eu/LexUriServ/LexUriServ.do?uri=OJ:L:2010:323:0011:0102:EN:PDF

Pass: No

Statement: 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.