Method for screening interface compatibilizers for cast explosives, cast explosives, and method for preparing cast explosive grain

The optimal interfacial compatibilizer was selected through simulation calculations and topological analysis, which solved the interfacial compatibility problem of TNT-based cast explosives and improved the uniformity and safety of the explosive charge.

CN122177301APending Publication Date: 2026-06-09BEIJING INST OF TECH
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Patent Information

Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
BEIJING INST OF TECH
Filing Date
2026-01-30
Publication Date
2026-06-09

AI Technical Summary

Technical Problem

In existing technologies, TNT-based cast explosives suffer from problems such as high brittleness, easy cracking, and uneven charge quality due to poor compatibility between TNT and microcrystalline wax. Existing improvement methods are unstable, highly arbitrary, have long development cycles, and are costly.

Method used

By simulating the van der Waals surface electrostatic potentials of the target matrix molecules, dispersed phase molecules, and candidate interfacial compatibilizers, electrostatic complementarity was evaluated, a dimer model was constructed, binding energy was calculated, and topological analysis was performed to screen out the optimal interfacial compatibilizer and prepare cast explosives.

Benefits of technology

It significantly inhibits wax phase separation, reduces batch-to-batch variance of drug column density by more than 50%, and significantly improves structural uniformity and safety, achieving efficient and precise screening of interface compatibilizers.

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Abstract

This application discloses a method for screening interfacial compatibilizers for cast explosives, a method for preparing cast explosives, and a method for preparing cast explosive charge. The screening method includes: S1: simulating and calculating the van der Waals surface electrostatic potentials of the target matrix molecules, dispersed phase molecules, and each candidate interfacial compatibilizer monomer to evaluate the electrostatic complementarity between molecules; S2: based on the results of the electrostatic potential simulation analysis in S1, constructing initial dimer models between the candidate interfacial compatibilizers and the target matrix molecules and dispersed phase molecules respectively, and screening out candidate interfacial compatibilizers that can form strong stabilizing interactions with both by comparing the binding energy values; S3: performing independent electron density topological analysis on the candidate interfacial compatibilizers obtained in S2 and the dimers constructed with the target matrix molecules and / or dispersed phase molecules, visualizing the interactions and obtaining the topological parameters of the bond critical points, thereby determining the specific selection of the interfacial compatibilizer. This method achieves efficient and accurate screening of interfacial compatibilizers.
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