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de Rezende, Armando, Pantoya, Michelle L., Tunega, Daniel, Fuchs, Brian, Demko, Andrew R., Aquino, Adelia J. A. (2022) Density Functional Theory Analysis Identifying the Mechanism for Ignition Sensitivity of Ammonium Periodate Compared with Ammonium Perchlorate. The Journal of Physical Chemistry C, 126 (51) 21723-21733 doi:10.1021/acs.jpcc.2c06117

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Reference TypeJournal (article/letter/editorial)
TitleDensity Functional Theory Analysis Identifying the Mechanism for Ignition Sensitivity of Ammonium Periodate Compared with Ammonium Perchlorate
JournalThe Journal of Physical Chemistry C
Authorsde Rezende, ArmandoAuthor
Pantoya, Michelle L.Author
Tunega, DanielAuthor
Fuchs, BrianAuthor
Demko, Andrew R.Author
Aquino, Adelia J. A.Author
Year2022 (December 29)Volume126
Issue51
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcc.2c06117Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID15626423Long-form Identifiermindat:1:5:15626423:7
GUID0
Full Referencede Rezende, Armando, Pantoya, Michelle L., Tunega, Daniel, Fuchs, Brian, Demko, Andrew R., Aquino, Adelia J. A. (2022) Density Functional Theory Analysis Identifying the Mechanism for Ignition Sensitivity of Ammonium Periodate Compared with Ammonium Perchlorate. The Journal of Physical Chemistry C, 126 (51) 21723-21733 doi:10.1021/acs.jpcc.2c06117
Plain Textde Rezende, Armando, Pantoya, Michelle L., Tunega, Daniel, Fuchs, Brian, Demko, Andrew R., Aquino, Adelia J. A. (2022) Density Functional Theory Analysis Identifying the Mechanism for Ignition Sensitivity of Ammonium Periodate Compared with Ammonium Perchlorate. The Journal of Physical Chemistry C, 126 (51) 21723-21733 doi:10.1021/acs.jpcc.2c06117
In(2022, December) The Journal of Physical Chemistry C Vol. 126 (51) American Chemical Society (ACS)

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Rezende, Armando de, Pantoya, Michelle L., Tunega, Daniel, Aquino, Adelia J. A. (2024) Prediction of Phase Transition and Ignition Sensitivity of Ammonium Periodate. The Journal of Physical Chemistry C, 128 (5) 2205-2214 doi:10.1021/acs.jpcc.3c07439
de Rezende, Armando, Zamora, Jeremiah, Braga, Letícia S., Pantoya, Michelle L., Tunega, Daniel, Demko, Andrew R., Aquino, Adelia J. A. (2024) Effects of TiO2 Anatase Polymorph on Ammonium Perchlorate Decomposition. The Journal of Physical Chemistry C, 128 (45). doi:10.1021/acs.jpcc.4c04361
Zamora, Jerimiah A., de Rezende, Armando, Nieman, Reed, Vaz, Neil, Demko, Andrew R., Pantoya, Michelle L., Tunega, Daniel, Aquino, Adelia J. A. (2024) Modeling adsorption reactions of ammonium perchlorate on rutile and anatase surfaces. Journal of Computational Chemistry, 45 (32). doi:10.1002/jcc.27476
Miller, Kelsea K., de Rezende, Armando, Aquino, Adelia J. A., Tunega, Daniel, Pantoya, Michelle L. (2022) Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms. Physical Chemistry Chemical Physics, 24 (19) 11501-11509 doi:10.1039/d1cp05924f
de Rezende, Armando, Malmali, Mahdi, Dral, Pavlo O., Lischka, Hans, Tunega, Daniel, Aquino, Adelia J. A. (2022) Machine Learning for Designing Mixed Metal Halides for Efficient Ammonia Separation and Storage. The Journal of Physical Chemistry C, 126 (29) 12184-12196 doi:10.1021/acs.jpcc.2c02586
Williams, Alan, Shancita, I., Vaz, Neil G., Tran-Ngo, Thao, Demko, Andrew, Altman, Igor, Hill, Kevin J., Tunega, Daniel, Aquino, Adelia J. A., Pantoya, Michelle L. (2020) Stress-altered aluminum powder dust combustion. Journal of Applied Physics, 127 (17) 175110pp. doi:10.1063/5.0002737
Shancita, I., Campbell, Loudon Lee, Wu, Chi-Chin, Aquino, Adelia J. A., Walck, Scott D., Tunega, Daniel, Pantoya, Michelle L. (2019) Effect of Hydration on Promoting Oxidative Reactions with Aluminum Oxide and Oxyhydroxide Nanoparticles. The Journal of Physical Chemistry C, 123 (24). 15017-15026 doi:10.1021/acs.jpcc.9b02663
Tunega, Daniel, Pantoya, Michelle L., Nieman, Reed, Lischka, Hans, Aquino, Adelia J. A. (2021) Reaction mechanism for fluorination reactions with hydroxylated alumina sites: Pathways promoting aluminum combustion. The Journal of Chemical Physics, 154 (10) 104308pp. doi:10.1063/5.0040189
Padhye, Richa, Aquino, Adelia J. A., Tunega, Daniel, Pantoya, Michelle L. (2017) Fluorination of an Alumina Surface: Modeling Aluminum–Fluorine Reaction Mechanisms. ACS Applied Materials & Interfaces, 9. 24290-24297 doi:10.1021/acsami.7b05372
Aquino, Adelia J. A., Tunega, Daniel (2017) Ab Initio Molecular Dynamics Simulations on the Hydrated Structures of Na+–Nafion Models. The Journal of Physical Chemistry C, 121 (21). 11215-11225 doi:10.1021/acs.jpcc.6b11946
Padhye, Richa, Aquino, Adelia J. A., Tunega, Daniel, Pantoya, Michelle L. (2016) Effect of Polar Environments on the Aluminum Oxide Shell Surrounding Aluminum Particles: Simulations of Surface Hydroxyl Bonding and Charge. ACS Applied Materials & Interfaces, 8. 13926-13933 doi:10.1021/acsami.6b02665
 
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