Investigation of ammonium nitrate contaminants based on computational chemistry approach
Ammonium nitrate (AN) was involved in a number of major accidents in the last century. Safety issues related to the use of ammonium nitrate is far from being achieved: insufficient knowledge are still available about the interaction mechanisms of ammonium nitrate with contaminants despite significan...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIDIC Servizi S.r.l.
2019-09-01
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| Series: | Chemical Engineering Transactions |
| Online Access: | https://www.cetjournal.it/index.php/cet/article/view/10083 |
| _version_ | 1819051125957984256 |
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| author | Eleonora Menicacci Patricia Rotureau Guillaume Fayet Carlo Adamo |
| author_facet | Eleonora Menicacci Patricia Rotureau Guillaume Fayet Carlo Adamo |
| author_sort | Eleonora Menicacci |
| collection | DOAJ |
| description | Ammonium nitrate (AN) was involved in a number of major accidents in the last century. Safety issues related to the use of ammonium nitrate is far from being achieved: insufficient knowledge are still available about the interaction mechanisms of ammonium nitrate with contaminants despite significant efforts. This paper proposes to investigate AN's contaminants, which can be grouped into three categories depending on their action when they are in contact with ammonium nitrate: promoters, inhibitors, and inerts. The aim of this study is to identify possible common reaction pathways inside of each category to finally build a predictive tool able to determine if a contaminant may involve a chemical incompatibility with AN or not, with the help of computational chemistry approach. |
| first_indexed | 2024-12-21T11:58:59Z |
| format | Article |
| id | doaj.art-9e0722e6de70469eaa74268a05336b2c |
| institution | Directory Open Access Journal |
| issn | 2283-9216 |
| language | English |
| last_indexed | 2024-12-21T11:58:59Z |
| publishDate | 2019-09-01 |
| publisher | AIDIC Servizi S.r.l. |
| record_format | Article |
| series | Chemical Engineering Transactions |
| spelling | doaj.art-9e0722e6de70469eaa74268a05336b2c2022-12-21T19:04:52ZengAIDIC Servizi S.r.l.Chemical Engineering Transactions2283-92162019-09-017710.3303/CET1977055Investigation of ammonium nitrate contaminants based on computational chemistry approachEleonora MenicacciPatricia RotureauGuillaume FayetCarlo AdamoAmmonium nitrate (AN) was involved in a number of major accidents in the last century. Safety issues related to the use of ammonium nitrate is far from being achieved: insufficient knowledge are still available about the interaction mechanisms of ammonium nitrate with contaminants despite significant efforts. This paper proposes to investigate AN's contaminants, which can be grouped into three categories depending on their action when they are in contact with ammonium nitrate: promoters, inhibitors, and inerts. The aim of this study is to identify possible common reaction pathways inside of each category to finally build a predictive tool able to determine if a contaminant may involve a chemical incompatibility with AN or not, with the help of computational chemistry approach.https://www.cetjournal.it/index.php/cet/article/view/10083 |
| spellingShingle | Eleonora Menicacci Patricia Rotureau Guillaume Fayet Carlo Adamo Investigation of ammonium nitrate contaminants based on computational chemistry approach Chemical Engineering Transactions |
| title | Investigation of ammonium nitrate contaminants based on computational chemistry approach |
| title_full | Investigation of ammonium nitrate contaminants based on computational chemistry approach |
| title_fullStr | Investigation of ammonium nitrate contaminants based on computational chemistry approach |
| title_full_unstemmed | Investigation of ammonium nitrate contaminants based on computational chemistry approach |
| title_short | Investigation of ammonium nitrate contaminants based on computational chemistry approach |
| title_sort | investigation of ammonium nitrate contaminants based on computational chemistry approach |
| url | https://www.cetjournal.it/index.php/cet/article/view/10083 |
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