Predicting Melt Curves of Energetic Materials Using Molecular Models.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F22%3A00557891" target="_blank" >RIV/67985858:_____/22:00557891 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/22:43897240
Result on the web
<a href="http://hdl.handle.net/11104/0331771" target="_blank" >http://hdl.handle.net/11104/0331771</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/prep.202100363" target="_blank" >10.1002/prep.202100363</a>
Alternative languages
Result language
angličtina
Original language name
Predicting Melt Curves of Energetic Materials Using Molecular Models.
Original language description
In this work, the solid-liquid coexistence curves of classical fully flexible atomistic models of alpha-RDX and beta-HMX were calculated using thermodynamically rigorous methodologies that identify where the free energy difference between the phases is zero. The free energy difference between each phase at a given state point was computed using the pseudosupercritical path (PSCP) method, and Gibbs-Helmholtz integration was used to evaluate the solid-liquid free energy difference as a function of temperature. This procedure was repeated for several pressures to determine points along the coexistence curve, which were then fit to the Simon-Glatzel functional form. While effective, this method is computationally expensive. An alternative approach is to compute the melting point at a single pressure via the PSCP method, and then use the Gibbs-Duhem integration technique to trace out the coexistence curve in a more computationally economical manner. Both approaches were used to determine the coexistence curve of alpha-RDX. The Gibbs-Duhem integration method was shown to generate a melt curve that is in good agreement with the PSCP-derived melt curve, while only costing similar to 10 % of the computational resources used for the PSCP method. For alpha-RDX, the predicted melting temperature increases significantly more for a given increase in pressure when compared to available experimental data.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Propellants Explosives Pyrotechnics
ISSN
0721-3115
e-ISSN
1521-4087
Volume of the periodical
47
Issue of the periodical within the volume
8
Country of publishing house
DE - GERMANY
Number of pages
12
Pages from-to
e202100363
UT code for WoS article
000777665900001
EID of the result in the Scopus database
2-s2.0-85127608078