The response of high-energy-density materials to thermal or mechanical insults involves coupled thermal, mechanical, and chemical processes with disparate temporal and spatial scales that no single model can capture. Therefore, we developed a multiscale model for 1,3,5-trinitro-1,3,5triazinane, RDX, where a continuum description is informed by reactive and nonreactive molecular dynamics (MD) simulations to describe chemical reactions and thermal transport. Reactive MD simulations under homogeneous isothermal and adiabatic conditions are used to develop a reduced-order chemical kinetics model. Coarse graining is done using unsupervised learning via non-negative matrix factorization. Importantly, the components resulting from the analysis can be interpreted as reactants, intermediates, and products, which allows us to write kinetics equations for their evolution. The kinetics parameters are obtained from isothermal MD simulations over a wide temperature range, 1200−3000 K, and the heat evolved is calibrated from adiabatic simulations. We validate the continuum model against MD simulations by comparing the evolution of a cylindrical hotspot 10 nm in diameter. We find excellent agreement in the time evolution of the hotspot temperature fields both in cases where quenching is observed and at higher temperatures for which the hotspot transitions into a deflagration wave. The validated continuum model is then used to assess the criticality of hotspots involving scales beyond the reach of atomistic simulations that are relevant to detonation initiation.
A modified many-body dissipative particle dynamics (mDPD) model is rigorously calibrated to achieve realistic fluid−fluid/solid interphase properties and applied for mesoscale flow simulations to elucidate the transport mechanisms of heptane liquid and water, respectively, through pore networks formed by packed silica nanoparticles with a uniform diameter of 30 nm. Two million CPU core hours were used to complete the simulation studies. Results show reduction of permeability by 54−64% in heptane flow and by 88−91% in water flow, respectively, compared to the Kozeny− Carman equation. In these nanopores, a large portion of the fluids are in the near-wall regions and thus not mobile due to the confinement effect, resulting in reduced hydraulic conductivity. Moreover, intense oscillations in the calculated flow velocities also indicate the confinement effect that contests the external driven force to flow. The generic form of Darcy's law is considered valid for flow through homogeneous nanopore networks, while permeability depends collectively on pore size and surface wettability. This fluid-permeability dependency is unique to flow in nanopores. In addition, potential dependence of permeability on pore connectivity is observed when the porosity remains the same in different core specimens.
Heat generation in the vicinity of a void during shock compression plays a key role in the initiation of energetic materials. The shock response of a single β ‐HMX crystal with a single void is studied with simulations that include plasticity and heat transport. The numerical results are validated with an experiment in which a 500 μ m void is machined in an HMX single crystal and impacted. Experiments and simulations of the dynamical evolution of the morphology of the void during the collapse and the rate of the area are in very good agreement for weak shocks.
Thoria (ThO2) has lately gained attention due to its potential for use as a nuclear fuel. From a physics standpoint, ThO2 is an actinide-bearing material with no 5f electrons and is thus ideally suited as a baseline material for future studies of the physical properties of actinide systems with correlated electrons. Current investigations of ThO2 as a nuclear fuel focus on the influence of radiation-induced lattice defects on its thermal properties, especially the conductivity. This work presents a first investigation of the impact of point defect disorder on phonon thermal conductivity of ThO2 by solving the Boltzmann transport equation within the single-mode relaxation time approximation. The relaxation times of intrinsic, three-phonon scattering are calculated by a rigorous sampling of k-points within the irreducible Brillouin zone of the face-centered cubic crystal structure. The effect of point defects on the thermal conductivity of ThO2 is predicted using the classic model by Klemens for phonon relaxation times that result from the change in mass and induced lattice strain associated with point defects. Within this model, the change in force constants and atomic radii are computed using input from an atomistic model of ThO2. The defects considered are uranium substitution at a thorium site, oxygen vacancies and interstitials, and thorium vacancies and interstitials. The results show that the conductivity of ThO2 is highly sensitive to intrinsic point defects and less sensitive to U substitution on the cation sublattice.
The upstream of bioenergy industry has suffered from unreliable operations of granular biomass feedstocks in handling equipment. Computational modeling, including continuum-mechanics models and discrete-particle models, offers insightful understandings and predictive capabilities on the flow of milled biomass and can assist equipment design and optimization. This paper presents a benchmark study on the fidelity of the continuum and discrete modeling approaches for predicting granular biomass flow. We first introduce the constitutive law of the continuum-mechanics model and the contact law of the coarse-grained discrete-particle model, with model parameters calibrated against laboratory characterization tests of the milled loblolly pine. Three classical granular material flow systems (i.e., a lab-scale rotating drum, a pilot-scale hopper, and a full-scale inclined plane) are then simulated using the two models with the same initial and boundary conditions as the physical experiments. The close agreement of the numerical predictions with the experimental measurements on the hopper mass flow rate, the hopper critical outlet width, the material stopping thickness on the inclined plane, and the dynamic angle of repose, clearly indicates that the two methods can capture the critical flow behavior of granular biomass. The qualitative comparison shows that the continuum-mechanics model outperforms in parameterization of materials and wall friction, and large-scale systems, while the discrete-particle model is more preferred for discontinuous flow systems at smaller scales. Industry stakeholders can use these findings as guidance for choosing appropriate numerical tools to model biomass material flow in part of the optimization of material handling equipment in biorefineries.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.