In Situ Emulsion Crystallization Combined With Deep Potential Molecular Dynamics: Desensitization of Energetic Perovskite DAP‐4

ABSTRACT 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 NH 4 + in‐plane displacement from 4 to 5 Å (SA‐uncoated) to 1.5–1.8 Å (SA‐coated) at equilibrium, clamping NH 4 + and ClO 4 − mobility and suppressing hotspot formation under shear. Experimentally, 5 wt.% SA increases the BAM friction threshold from