Zobrazeno 1 - 10
of 55
pro vyhledávání: '"Brad A. Steele"'
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-13 (2023)
Abstract Amorphous carbon (a-C) has attracted considerable interest due to its desirable properties, which are strongly dependent on its structure, density and impurities. Using ab initio molecular dynamics simulations we show that the sp2/sp3 conten
Externí odkaz:
https://doaj.org/article/ffb867098fb84024ae222fceb7285957
Publikováno v:
The Journal of Physical Chemistry A. 126:5089-5098
The energetics of the regioselective mononitration of 9,10-BN-naphthalene with acetyl nitrate (H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f38652dcfb27cd0d1a870ee06c63d677
https://doi.org/10.1021/acs.jpca.2c02124
https://doi.org/10.1021/acs.jpca.2c02124
Autor:
Christian M. Childs, Brad A. Steele, Paulius Grivickas, Dongzhou Zhang, Jonathan Crowhurst, I-Feng W. Kuo, Sorin Bastea, Samantha M. Clarke
Publikováno v:
The Journal of Physical Chemistry C. 126:1176-1187
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::476d69d54f6725c08da0d7032cc7754e
https://doi.org/10.1021/acs.jpcc.1c08804
https://doi.org/10.1021/acs.jpcc.1c08804
Autor:
Matthew P. Kroonblawd, Brad A. Steele, Brenden W. Hamilton, I-Feng W. Kuo, Michael Sakano, Alejandro Strachan
Publikováno v:
The Journal of Physical Chemistry A. 125:1766-1777
2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a relatively new and promising insensitive high-explosive (IHE) material that remains only partially characterized. IHEs are of interest for a range of applications and from a fundamental science s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dfe2f3e2b3a3799d0b7e097ee39e34d4
https://doi.org/10.1021/acs.jpca.0c10946
https://doi.org/10.1021/acs.jpca.0c10946
Autor:
I-Feng W. Kuo, Matthew P. Kroonblawd, Brad A. Steele, Elissaios Stavrou, Vitali B. Prakapenka
Publikováno v:
The Journal of Physical Chemistry A. 124:10580-10591
The high-pressure equation of state (EOS) of energetic materials (EMs) is important for continuum and mesoscale models of detonation performance and initiation safety. Obtaining a high-fidelity EOS of the insensitive EM 1,3,5-triamino-2,4,6-trinitrob
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8af9b159075facb96455b8c4cd0a3f14
https://doi.org/10.1021/acs.jpca.0c09463
https://doi.org/10.1021/acs.jpca.0c09463
Publikováno v:
Chemical Science
Mechanochemistry of glycine under compression and shear at room temperature is predicted using quantum-based molecular dynamics (QMD) and a simulation design based on rotational diamond anvil cell (RDAC) experiments. Ensembles of high throughput semi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a41ad82d9a81bcd7c864bbbb40c08f1
http://europepmc.org/articles/PMC8163322
http://europepmc.org/articles/PMC8163322
Autor:
Eran Greenberg, Elissaios Stavrou, Matthew P. Kroonblawd, Vitali B. Prakapenka, Martin Kunz, I-Feng W. Kuo, Samantha M. Clarke, Brad A. Steele, Jasmine K. Hinton
Publikováno v:
CrystEngComm. 21:4457-4464
α-Glycine is studied up to 50 GPa using synchrotron angle-dispersive X-ray powder diffraction (XRD), Raman spectroscopy, and quantum chemistry calculations performed at multiples levels of theory. Results from both XRD and Raman experiments reveal a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d4f2b58062d75b07d74a7b097e6978f9
https://doi.org/10.1039/c8ce02123f
https://doi.org/10.1039/c8ce02123f
Publikováno v:
The Journal of Physical Chemistry C. 122:18274-18281
SnxSey crystalline compounds consisting of Sn and Se atoms of varying compositions are systematically investigated at pressures from 0 to 100 GPa using the first-principles evolutionary crystal structure search method based on density functional theo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fb90a19874013ef9821619b43bfc1d66
https://doi.org/10.1021/acs.jpcc.8b04881
https://doi.org/10.1021/acs.jpcc.8b04881
Publikováno v:
Modelling and Simulation in Materials Science and Engineering. 30:014004
High-rate strength behavior plays an important role in the shock initiation of high explosives, with plastic deformation serving to localize heat into hot spots and as a mechanochemical means to enhance reactivity. Recent simulations predict that det
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50ffb750103704dcfea8ce1cbd1739ac
https://doi.org/10.1088/1361-651x/ac3ca4
https://doi.org/10.1088/1361-651x/ac3ca4
Autor:
Brad A. Steele, Ivan Oleynik
Publikováno v:
The Journal of Physical Chemistry A. 121:1808-1813
Two new crystalline compounds, pentazole (N_{5}H) and ammonium pentazolate (NH_{4})(N_{5}), both featuring cyclo-{\rm N_{5}^{-}} are discovered using first principles evolutionary search of the nitrogen-rich portion of the hydro-nitrogen binary phase
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a78bf3c2959c8954dbdd7aab31b8d10a
https://doi.org/10.1021/acs.jpca.6b12900
https://doi.org/10.1021/acs.jpca.6b12900