Understanding Trigger Linkage Dynamics in Energetic Materials Using Mixed Picramide Nitrate Ester Explosives Article Swipe
Nicholas Lease
,
M. J. Cawkwell
,
Kyle D. Spielvogel
,
Virginia W. Manner
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpclett.4c03306
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpclett.4c03306
The ability to predict the handling sensitivity of new organic energetic materials has been a longstanding goal. We report the synthesis and characterization of six new nitropicramide energetic materials with mixed functional groups that mimic known explosives such as nitroglycerin, erythritol tetranitrate (ETN), and pentaerythritol tetranitrate (PETN). The molecules have been studied theoretically using quantum molecular dynamics (QMD) simulations and density functional theory (DFT) calculations to identify the weakest bond in the reactants - the trigger-linkages - which control handling sensitivity, and to quantify their specific enthalpies of explosion. In good accord with the drop weight impact sensitivity data, our calculations predict that the sensitivities of the molecules are very similar owing to the small variations of the energy output and rates of trigger linkage rupture. In addition, both the QMD and DFT calculations point to the nitropicramide N-NO2 bonds as the trigger linkages rather than the more typical O-NO2 bonds. We propose that the switch of the trigger linkage from the nitrate esters to the nitramine groups arises from the strongly electron withdrawing character of the adjacent trinitrobenzene groups.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jpclett.4c03306
- OA Status
- green
- Cited By
- 2
- References
- 54
- Related Works
- 10
- OpenAlex ID
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All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W4406122065Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.jpclett.4c03306Digital Object Identifier
- Title
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Understanding Trigger Linkage Dynamics in Energetic Materials Using Mixed Picramide Nitrate Ester ExplosivesWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2025Year of publication
- Publication date
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2025-01-07Full publication date if available
- Authors
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Nicholas Lease, M. J. Cawkwell, Kyle D. Spielvogel, Virginia W. MannerList of authors in order
- Landing page
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https://doi.org/10.1021/acs.jpclett.4c03306Publisher landing page
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
- OA URL
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https://www.osti.gov/servlets/purl/2506993Direct OA link when available
- Concepts
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Explosive material, Linkage (software), Energetic material, Nitrate, Chemistry, Biochemistry, Organic chemistry, GeneTop concepts (fields/topics) attached by OpenAlex
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2Total citation count in OpenAlex
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2025: 2Per-year citation counts (last 5 years)
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54Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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| referenced_works | https://openalex.org/W2975347162, https://openalex.org/W2327206343, https://openalex.org/W2604036900, https://openalex.org/W2890246222, https://openalex.org/W3025720524, https://openalex.org/W2784019696, https://openalex.org/W1966760678, https://openalex.org/W2026282056, https://openalex.org/W2086435276, https://openalex.org/W1999381465, https://openalex.org/W2025587131, https://openalex.org/W1967411343, https://openalex.org/W2973036330, https://openalex.org/W2329536423, https://openalex.org/W2059362844, https://openalex.org/W2014064991, https://openalex.org/W2155558912, https://openalex.org/W325368666, https://openalex.org/W2005470484, https://openalex.org/W2085809199, https://openalex.org/W2343569316, https://openalex.org/W2011024453, https://openalex.org/W2047311463, https://openalex.org/W2996618508, https://openalex.org/W4283373028, https://openalex.org/W4226020767, https://openalex.org/W4240550449, https://openalex.org/W3008949024, https://openalex.org/W3130059940, https://openalex.org/W4317830437, https://openalex.org/W2048153753, https://openalex.org/W4300594230, https://openalex.org/W4368226847, https://openalex.org/W4405860641, https://openalex.org/W4210654604, https://openalex.org/W3141641723, https://openalex.org/W2145321736, https://openalex.org/W2068616282, https://openalex.org/W2164162051, https://openalex.org/W2036651225, https://openalex.org/W2954975632, https://openalex.org/W2062580799, https://openalex.org/W2338199787, https://openalex.org/W1983376452, https://openalex.org/W1518663900, https://openalex.org/W2022696619, https://openalex.org/W2071312077, https://openalex.org/W2911198211, https://openalex.org/W4231439639, https://openalex.org/W2044028691, https://openalex.org/W3020200877, https://openalex.org/W3204294630, https://openalex.org/W3182633191, https://openalex.org/W2772123389 |
| referenced_works_count | 54 |
| abstract_inverted_index.- | 73, 76 |
| abstract_inverted_index.a | 14 |
| abstract_inverted_index.In | 89, 126 |
| abstract_inverted_index.We | 17, 151 |
| abstract_inverted_index.as | 38, 140 |
| abstract_inverted_index.in | 70 |
| abstract_inverted_index.of | 7, 23, 87, 105, 116, 122, 156, 175 |
| abstract_inverted_index.to | 2, 65, 82, 112, 135, 164 |
| abstract_inverted_index.DFT | 132 |
| abstract_inverted_index.QMD | 130 |
| abstract_inverted_index.The | 0, 47 |
| abstract_inverted_index.and | 21, 43, 59, 81, 120, 131 |
| abstract_inverted_index.are | 108 |
| abstract_inverted_index.has | 12 |
| abstract_inverted_index.new | 8, 25 |
| abstract_inverted_index.our | 99 |
| abstract_inverted_index.six | 24 |
| abstract_inverted_index.the | 4, 19, 67, 71, 74, 93, 103, 106, 113, 117, 129, 136, 141, 146, 154, 157, 161, 165, 170, 176 |
| abstract_inverted_index.been | 13, 50 |
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| abstract_inverted_index.from | 160, 169 |
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| abstract_inverted_index.more | 147 |
| abstract_inverted_index.such | 37 |
| abstract_inverted_index.than | 145 |
| abstract_inverted_index.that | 33, 102, 153 |
| abstract_inverted_index.very | 109 |
| abstract_inverted_index.with | 29, 92 |
| abstract_inverted_index.(DFT) | 63 |
| abstract_inverted_index.(QMD) | 57 |
| abstract_inverted_index.bonds | 139 |
| abstract_inverted_index.data, | 98 |
| abstract_inverted_index.goal. | 16 |
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| abstract_inverted_index.mimic | 34 |
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| abstract_inverted_index.which | 77 |
| abstract_inverted_index.(ETN), | 42 |
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| abstract_inverted_index.arises | 168 |
| abstract_inverted_index.bonds. | 150 |
| abstract_inverted_index.energy | 118 |
| abstract_inverted_index.esters | 163 |
| abstract_inverted_index.groups | 32, 167 |
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| abstract_inverted_index.output | 119 |
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| abstract_inverted_index.theory | 62 |
| abstract_inverted_index.weight | 95 |
| abstract_inverted_index.(PETN). | 46 |
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| abstract_inverted_index.density | 60 |
| abstract_inverted_index.groups. | 179 |
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| abstract_inverted_index.sensitivities | 104 |
| abstract_inverted_index.theoretically | 52 |
| abstract_inverted_index.nitroglycerin, | 39 |
| abstract_inverted_index.nitropicramide | 26, 137 |
| abstract_inverted_index.pentaerythritol | 44 |
| abstract_inverted_index.trinitrobenzene | 178 |
| abstract_inverted_index.N-NO<sub>2</sub> | 138 |
| abstract_inverted_index.O-NO<sub>2</sub> | 149 |
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| corresponding_author_ids | https://openalex.org/A5081467087, https://openalex.org/A5059713249 |
| countries_distinct_count | 1 |
| institutions_distinct_count | 4 |
| corresponding_institution_ids | https://openalex.org/I1343871089 |
| citation_normalized_percentile.value | 0.86449788 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | True |