Special Issue "The Synthesis, Modeling and Application of Energetic Crystals"

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Organic Crystalline Materials".

Deadline for manuscript submissions: 20 April 2024 | Viewed by 318

Special Issue Editors

Department of Chemistry and Nanomaterials Science, The Bohdan Khmelnytsky National University of Cherkasy, Cherkasy, Ukraine
Interests: materials modeling; high-energy density materials; nitrogen-rich compounds; green high-explosives; chemistry of detonation; impact sensitivity; molecular dynamics simulation; molecular modeling
State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an, China
Interests: computational chemistry; energetic materials; molecular design; crystal engineering; crystal structure prediction; crystal morphology simulation
Prof. Dr. Svatopluk Zeman
E-Mail Website
Guest Editor
Institute of Energetic Materials, Faculty of Chemical Technology, University of Pardubice, Pardubice, Czech Republic
Interests: chemical physics; initiatory reactivity; energetic materials; organic chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

High-energy density materials (HEDM) are important chemicals in today’s society. Modern life requires that numerous applications, both military and civilian, be provided by HEDM with a specific set of properties. The latter must meet strict criteria of detonation (energy, velocity, pressure), sensitivity (impact, friction, spark), ecologicity (air, water, soil) and toxicity (flora and fauna). All these parameters are derivatives of both the molecular and crystalline structures of HEDM. The crystalline properties, which include density, band structure, habit morphology, elasticity, solubility, melting point and many others, have recently been shown to be determinants of detonation profile and impact sensitivity. Therefore, the study of the crystalline features of energetic materials has been the focus of recent research. Modern trends in the research and development of crystalline HEDM specify nitrogen-rich compounds (especially salts) as the most promising materials for present and future applications. Various nitrogen-rich heterocycles, both mono- and polycyclic, with isolated and fused ring systems, occupy almost the whole pool of HEDM newly synthesized by researchers all over the world. Structural frameworks such as 5,5'-bistetrazole backbone or furazan derivatives have become well-known bricks for the construction of HEDM. Crystals of many salts demonstrate unique properties, mainly a high detonation potential and low sensitivity. At the same time, because of the inverse proportionality between the latter two aspects of HEDM, there must be some compromise in order to yield crystals with the most useful performance. This dilemma is one of the unsolved problems of energetic materials that are still acute today. The present Special Issue on “The Synthesis, Modeling and Application of Energetic Crystals” can become a forum for recent findings in the field, as well as for critical reviews compiling results on the unique or specific effects of crystals’ properties on the effectiveness and usefulness of HEDM.

Dr. Sergey V. Bondarchuk
Prof. Dr. Yingzhe Liu
Prof. Dr. Svatopluk Zeman
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • high-energy-density material
  • nitrogen-rich energetic material
  • crystalline energetic material
  • energetic cocrystals
  • detonation properties
  • sensitivity of explosive
  • density functional theory
  • molecular dynamics simulation
  • molecular modeling

Published Papers

This special issue is now open for submission.
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