Kinetics of Carbon Condensation in Detonation of High Explosives: First-Order Phase Transition Theory Perspective

Purohit, Apoorva; Velizhanin, Kirill A.

doi:10.1063/5.0064735

Title: Kinetics of Carbon Condensation in Detonation of High Explosives: First-Order Phase Transition Theory Perspective

Journal Article · Mon Oct 25 00:00:00 EDT 2021 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0064735· OSTI ID:1868234

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Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of North Carolina, Chapel Hill, NC (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

We report the kinetics of carbon condensation, or carbon clustering, in detonation of carbon-rich high explosives is modeled by solving a system of rate equations for concentrations of carbon particles. Unlike previous efforts, the rate equations account not only for the aggregation of particles but also for their fragmentation in a thermodynamically consistent manner. Numerical simulations are performed, yielding the distribution of particle concentrations as a function of time. In addition to that, analytical expressions are obtained for all the distinct steps and regimes of the condensation kinetics, which facilitates the analysis of the numerical results and allows one to study the sensitivity of the kinetic behavior to the variation of system parameters. The latter is important because the numerical values of many parameters are not reliably known at present. The theory of the kinetics of first-order phase transitions is found adequate to describe the general kinetic trends of carbon condensation, as described by the rate equations. Such physical phenomena and processes as the coagulation, nucleation, growth, and Ostwald ripening are observed, and their dependence on various system parameters is studied and reported. It is believed that the present work will become useful when analyzing the present and future results for the kinetics of carbon condensation, obtained from experiments or atomistic simulations.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1868234

Report Number(s):: LA-UR-21-27146; TRN: US2306618

Journal Information:: Journal of Chemical Physics, Vol. 155, Issue 16; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
high explosives
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carbon clustering
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Title: Kinetics of Carbon Condensation in Detonation of High Explosives: First-Order Phase Transition Theory Perspective

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