English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We apply the Green-Kubo (G-K) approach to obtain the thermal conductivitytensor of $\beta$-1,3,5,7-tetranitro-1,3,5,7-tetrazocane ($\beta$-HMX) as afunction of pressure and temperature from equilibrium molecular dynamics (MD)simulations. Direct application of the G-K formula exhibits slow convergence ofthe integrated thermal conductivity values even for long (120 ns) accumulatedsimulation times. To partially mitigate this slow convergence, we apply arecently implemented numerical procedure [Int. J. Heat Mass Trans. 188, 122647(2022)] that involves physically justified filtering of the MD-calculated G-Kheat current and fitting the integrated time-dependent thermal conductivity toa physically motivated double-exponential function. The thermal conductivitytensor was determined for pressures 1 atm $ \leq P \leq $ 30 GPa andtemperatures 300 K $\leq T \leq$ 900 K. The thermal conductivity${\kappa}^{\alpha \beta} (T,P)$ increases with increasing pressure, byapproximately an order of magnitude over the interval considered, and decreaseswith increasing temperature. The MD predictions are compared to experimentaland other theoretically determined values for the thermal conductivity of${\beta}$-HMX. A simple, semi-empirical fitting form is proposed that capturesthe behavior of $\kappa^{\alpha \alpha} (T,P)$ over the pressure andtemperature intervals studied.

Thermal conductivity tensor of $\beta$-HMX as a function of pressure and temperature from equilibrium molecular dynamics simulations