In Situ Emulsion Crystallization Combined With Deep Potential Molecular Dynamics: Desensitization of Energetic...

Multi-ionic integrated explosives (MIXs) represent a structurally distinct class of energetic materials characterized by robust ionic lattices. Yet their desensitization presents three methodological barriers: (i) their ionic lattices are poorly soluble in solvents compatible with conventional emulsion templates; (ii) over-sensitive dry intact crystals pose hazards in mechanical processing routes; and (iii) the radiation sensitivity of perchlorate-based crystals precludes conventional surface-science characterization of the reactive interface. Here, we employ a synthetic approach with atomistic simulation to address these challenges. First, reactive in situ emulsion crystallization deposits stearic acid (SA) inside crystallization microreactors, bypassing direct handling of pre-formed DAP-4. Second, deep potential molecular dynamics (DPMD) probes the friction-triggered reactive interfaces at atomic resolution. Equilibrium DPMD trajectories identify that SA reduces the interfacial NH₄ ⁺ in-plane displacement from 4 to 5 Å (SA-uncoated) to 1.5-1.8 Å (SA-coated) at equilibrium, clamping NH₄ ⁺ and ClO₄ ^- mobility and suppressing hotspot formation under shear. Experimentally, 5 wt.% SA increases the BAM friction threshold from <5 to 40 N while retaining ∼90% of the combustion pressure, whereas mechanical mixing at identical loading shows negligible improvement. These quantitative metrics provide an operational decision rule for evaluating interfacial stabilization and potentially enable a predictive screening of amphiphilic coatings on complex multi-ionic lattices.