FirePhysChemPub Date : 2026-04-01Epub Date: 2025-10-10DOI: 10.1016/j.fpc.2025.10.003
Yijing Zhang , Jia Dang , Yuli Wang , Na Zhang , Bo Liu , Yuanyuan Li , Hai Nan , Yu Wang , Haixia Ma
{"title":"The DNTF coated by three polymers with enhanced thermal safety, combustion properties and decreased sensitivity","authors":"Yijing Zhang , Jia Dang , Yuli Wang , Na Zhang , Bo Liu , Yuanyuan Li , Hai Nan , Yu Wang , Haixia Ma","doi":"10.1016/j.fpc.2025.10.003","DOIUrl":"10.1016/j.fpc.2025.10.003","url":null,"abstract":"<div><div>3,4-Dinitrofurazanfuroxan (DNTF) is a highly energetic material with high sensitivity. For its handling safety, preparation of polymer-bonded composites is an effective approach. In this study, thermoplastic polyurethane (TPU), ethylene-vinyl acetate (EVA), and paraffin wax (PW) were used as coating agents to prepare DNTF-based composites. Coating methods of physical grinding, direct, and microcapsule methods were employed. Characterisation of the morphology and structure confirmed successful polymer coating on the DNTF particles. Thermal decomposition analysis was performed to determine which coating method provided the highest thermal stability. The composites coated with TPU and EVA using the direct method exhibited higher extrapolated starting temperatures and activation energies, indicating increased thermal safety. Therefore, the composites coated by the direct method were selected for further ignition, combustion, and sensitivity testing. All three composites burned stably in air. The ignition delay times of DNTF/TPU, DNTF/EVA, and DNTF/PW were shortened by 85.3 %, 25.85 %, and 81.3 %, respectively. All the composites also showed reduced sensitivity compared to uncoated DNTF. The impact sensitivity of DNTF/PW decreased by 99.4 %, and the friction sensitivity of DNTF/EVA decreased by 33.3 %.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"6 2","pages":"Pages 239-247"},"PeriodicalIF":3.6,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147807319","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
FirePhysChemPub Date : 2026-02-01Epub Date: 2025-08-11DOI: 10.1016/j.fpc.2025.08.003
Veerabhadragouda B. Patil , Jhonatan Rodriguez-Pereira , Svatopluk Zeman
{"title":"Investigation of the initiatory reactivity of polynitro -amines and -arenes via X-ray photoelectron spectroscopy","authors":"Veerabhadragouda B. Patil , Jhonatan Rodriguez-Pereira , Svatopluk Zeman","doi":"10.1016/j.fpc.2025.08.003","DOIUrl":"10.1016/j.fpc.2025.08.003","url":null,"abstract":"<div><div>The initiation reactivity of a wide range of polynitro compounds has been assessed <em>via</em> X-ray photoelectron spectroscopy (XPS). These compounds include nitramines (ε-CL20, β-CL20, BCHMX, TTAZ), six β-CL20/BCHMX coagglomerates (CACs) and eight highly thermostable “genuine” polynitroarenes (HNBP, ONT, NONA, DODECA, TENN, BTX, TPT and TACOT Z), all of which exhibit primary homolysis of the trigger bond. The binding energies (<em>E</em><sub>bind</sub>) of N 1s and O 1s electrons have been analyzed in relation to the enthalpy of formation, impact and electric-spark sensitivity, detonation velocity and crystal density. Higher <em>E</em><sub>bind</sub> values in both elements correlate with increasing enthalpy of formation and impact sensitivity. Electric spark sensitivity is directly proportional to O 1s <em>E</em><sub>bind</sub>. Detonation velocity increases with <em>E</em><sub>bind</sub>; however, β-CL20/BCHMX composites and the O 1s <em>E</em><sub>bind</sub> values of polynitro-polyazarenes (TACOT Z-BTX-TPT) show inverse trends. The relationship of N 1s <em>E</em><sub>bind</sub> with the longest <em>X</em>–NO<sub>2</sub> bond (<em>X</em> = C or N) in the molecule reflects nitro-group interactions with the rest of the molecule, whereas O 1s <em>E</em><sub>bind</sub> is shaped by crystal packing. Relationships between <em>E</em><sub>bind</sub> and crystal density have also been found and discussed. Additional correlations between N 1s <em>E</em><sub>bind</sub> values and FTIR symmetric N–O stretching support the identification cocrystals in CACs. These findings highlight XPS as a valuable tool for probing initiation reactivity and intermolecular behavior in energetic materials.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"6 1","pages":"Pages 69-83"},"PeriodicalIF":3.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146070866","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
FirePhysChemPub Date : 2026-02-01Epub Date: 2025-07-10DOI: 10.1016/j.fpc.2025.07.001
Guancheng Shen, Chunyan Chen, Kun Li, Xukang Wang, Zhe Cui, Jiaxin Wu, Ke Liang, Xiaodong Cui, Yufan Bu, Yuanyuan Li, Yulei Niu, Hai Nan
{"title":"The polyurethane elastomer-based PBX with excellent cyclic manufacturing performance","authors":"Guancheng Shen, Chunyan Chen, Kun Li, Xukang Wang, Zhe Cui, Jiaxin Wu, Ke Liang, Xiaodong Cui, Yufan Bu, Yuanyuan Li, Yulei Niu, Hai Nan","doi":"10.1016/j.fpc.2025.07.001","DOIUrl":"10.1016/j.fpc.2025.07.001","url":null,"abstract":"<div><div>Plastic-bonded explosives (PBXs) have been subjected to intensive research worldwide due to their superior energy release efficiency and insensitivity characteristics. However, thermoset PBXs face several challenges, including long curing times, significant batch-to-batch variation, and difficulties in recycling residual materials. To address these issues, the interface interactions between thermoplastic polyurethane (TPU) and solid components, compatibility with plasticizers, and compatibility with energetic components (such as HMX and Al) were analyzed, leading to the development of a PBX with TPU as the binder. Further characterization of the microstructure and macroscopic mechanical properties of the thermoplastic PBXs revealed that their post-molding charge structure is dense, exhibiting mechanical properties comparable to those of thermosetting PBXs. More importantly, during five consecutive repeated manufacturing processes, the composition and mechanical property consistency of the thermoplastic PBXs were highly consistent, with the maximum deviation in mechanical properties being only 5.6%. Thermoplastic PBXs demonstrate excellent reproducibility and recyclability, offering unique advantages in residual material recovery and circular utilization.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"6 1","pages":"Pages 28-34"},"PeriodicalIF":3.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146070861","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Unleashing the power of deep learning: A novel approach for defect detection in solid rocket motor","authors":"Ashish Joshi , Kaushik Joshi , Rupali Kute , Sunil Jaiswal , Prerna Mishra","doi":"10.1016/j.fpc.2025.06.005","DOIUrl":"10.1016/j.fpc.2025.06.005","url":null,"abstract":"<div><div>High-Energy Materials (HEMs), particularly those integral to solid rocket motors are linchpins of mission success and safety. Detecting defects within a solid rocket motor is challenging but crucial for performance in aerospace and defense. Traditional methods and human inspection are inadequate, prompting the need for innovative defect detection. Our study introduces a deep learning approach, departing from conventional methods. Artificial intelligence-based automation is crucial for addressing the complexities and limitations of traditional defect detection methods. However, existing methods still grapple with challenges, in cases where images are non-defective, the conventional approach involves unnecessary annotation, leading to laborious efforts and computational costs. In some scenarios, low-quality images compromise feature extraction, impacting detection accuracy. To address this, our study introduces a novel approach. We employ a two-step process image classification and subsequent defect detection enhanced by dedicated neural network models. We start by classifying images as defective or non-defective using a unique combination for image classification that leverages the power of the Convolutional Autoencoder (CAE) in conjunction with the Visual Geometry Group Network-19 (VGG-19) architecture (CAE+VGG19). Only when an image is classified as defective, it proceeds to object detection and segmentation by Detectron2. Non-defective images bypass this step, thus saving valuable time and computational costs. This approach, not commonly found in previous studies. Our methodology achieves a remarkable 98% accuracy in image classification, in defect detection and segmentation, by Detectron2, accuracy exceeds 90%, ensuring precise localization. This study represents a significant advancement in Solid rocket motors (SRMs) defect detection, providing a precision-driven, efficient, and cost-effective solution.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"6 1","pages":"Pages 84-99"},"PeriodicalIF":3.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146070867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
FirePhysChemPub Date : 2026-02-01Epub Date: 2025-07-26DOI: 10.1016/j.fpc.2025.07.002
Lokmene Boumaza , Ahmed Fouzi Tarchoun , Amir Abdelaziz , Yacine Yahi , Nabil Slimani , Chemseddine Boustila , Mohammed Jouini , Thomas M. Klapötke , Weiqiang Pang , Djalal Trache
{"title":"Exploring the effect of kraft lignin on the stability and decomposition kinetics of nitrated cellulose carbamate","authors":"Lokmene Boumaza , Ahmed Fouzi Tarchoun , Amir Abdelaziz , Yacine Yahi , Nabil Slimani , Chemseddine Boustila , Mohammed Jouini , Thomas M. Klapötke , Weiqiang Pang , Djalal Trache","doi":"10.1016/j.fpc.2025.07.002","DOIUrl":"10.1016/j.fpc.2025.07.002","url":null,"abstract":"<div><div>This study systematically investigated the stability and thermo-kinetic properties of a high-energy-density nitrated cellulose carbamate (NCC) system stabilized with Kraft lignin. The performance of lignin as a stabilizer was rigorously compared to that of two conventional stabilizers, 2-nitrodiphenylamine (2-NDPA) and 1,3-dimethyl-1,3-diphenylurea (C-II), focusing on their effects on the molecular structure and thermo-kinetic behavior of NCC. Structural characterization techniques, including Fourier-transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD), demonstrated that lignin effectively interacts with and stabilizes the nitroxyl radicals generated during the thermolysis of the NO<sub>2</sub> bond in the NCC matrix. Enhanced thermal stability of the lignin-stabilized NCC, relative to the baseline NCC, was confirmed through thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC), highlighting the stabilizing influence of the incorporated organic stabilizers. Additionally, the investigation of the thermolysis kinetics of stabilized NCC demonstrated a moderate increase in the Arrhenius parameters compared to the NCC baseline, indicating enhanced thermal stability, improved storage safety, and broader safety margins. Compared to conventional stabilizers like 2-NDPA and C-II, Kraft lignin offers a safer, bio-based alternative with lower toxicological risks. Its stabilization mechanism involves electrophilic nitration, avoiding nitrosamine formation and minimizing hazardous by-products. This finding highlights the enhanced thermal stability of the stabilized system. Importantly, this study contributes to the ongoing development of environmentally friendly stabilizers for nitrate ester-based energetic materials.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"6 1","pages":"Pages 35-45"},"PeriodicalIF":3.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146070862","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
FirePhysChemPub Date : 2026-02-01Epub Date: 2025-06-21DOI: 10.1016/j.fpc.2025.06.004
Mohammed Jouini , Amir Abdelaziz , Ahmed Fouzi Tarchoun , Fathi Rahamnia , Slimane Bekhouche , Yash Pal , Weiqiang Pang , Djalal Trache
{"title":"Enhancing energetic features of HTPB binder through nitro-functionalization and nitrocellulose doping","authors":"Mohammed Jouini , Amir Abdelaziz , Ahmed Fouzi Tarchoun , Fathi Rahamnia , Slimane Bekhouche , Yash Pal , Weiqiang Pang , Djalal Trache","doi":"10.1016/j.fpc.2025.06.004","DOIUrl":"10.1016/j.fpc.2025.06.004","url":null,"abstract":"<div><div>This study presents a double modification strategy to enhance hydroxyl‑terminated polybutadiene (HTPB) properties as an energetic binder. HTPB was chemically nitrated to obtain nitro-HTPB (NHTPB), then blended with nitrocellulose (NC) at different ratios of 10%, 30%, and 50%. The morphological evaluation revealed a uniform NC dispersion within a smooth binder surface. Fourier-transform infrared spectroscopy confirmed successful nitration and homogeneous NC incorporation. As the NC content increases, the enhancement in density, thermal stability, and combustion behavior becomes more pronounced for which the best performance is observed at 50% NC—where NHTPB density increased by approximately 46.72% compared to the pure HTPB. Differential scanning calorimetry analysis revealed a 28 °C shift to higher temperatures for the glass transition, while the thermogravimetric Analysis indicated a lower onset decomposition temperature, accompanied by a 13% reduction in residual mass. Kinetic analysis, performed using an isoconversional method, showed a 19.52% and 30.05% decrease in activation energy for the first and second decomposition stages, respectively, compared to pure HTPB. This reduction is attributed to the catalytic effect of nitrate groups, although the effect diminished slightly with increasing NC content. The impact and friction sensitivity tests confirm that 30% of the NC doping level provides the optimal compromise between safety, handling, storage, and energetic performance for effective propellant applications.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"6 1","pages":"Pages 18-27"},"PeriodicalIF":3.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146070860","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
FirePhysChemPub Date : 2026-02-01Epub Date: 2025-06-18DOI: 10.1016/j.fpc.2025.06.002
Linfu Yi , Xiao Liu , Jun Hou , Qian Yang , Shengquan Dong
{"title":"Study on the influence of temperature and compressive stress on mechanical properties of porous propellants with special shapes","authors":"Linfu Yi , Xiao Liu , Jun Hou , Qian Yang , Shengquan Dong","doi":"10.1016/j.fpc.2025.06.002","DOIUrl":"10.1016/j.fpc.2025.06.002","url":null,"abstract":"<div><div>The mechanical properties of new propellants are an important basis for studying the internal stress propagation and damage mechanism of barreled weapons during use. Taking the porous special-shaped boundary propellant as the research object, Quasi-static compression experiments are conducted at different temperatures and different compression rates. Combined with stress-strain data, the effects of temperature and compression rate on the mechanical properties of the selected propellant are explored. At the same time, based on discrete element theory and EDEM simulation software, a simulation model with a porous special-shaped boundary structure can be established, then the Quasi-static compression experiment is simulated. The simulation result shows that the established simulation model can describe the stress propagation and deformation process of the propellant well under Quasi-static compression at 20 °C. It provides an effective theoretical model basis for studying the damage mechanism of propellant in the barrel of barrel weapons.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"6 1","pages":"Pages 1-8"},"PeriodicalIF":3.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146070734","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
FirePhysChemPub Date : 2026-02-01Epub Date: 2025-08-12DOI: 10.1016/j.fpc.2025.08.004
Albert G. Nigmatov , Kyrill Yu. Suponitsky , Valery P. Sinditskii , Aleksei B. Sheremetev
{"title":"Synthesis of melt-castable gem-dinitro derivatives of 4,5,6,7-tetrahydrobenzofurazan and its N-oxide","authors":"Albert G. Nigmatov , Kyrill Yu. Suponitsky , Valery P. Sinditskii , Aleksei B. Sheremetev","doi":"10.1016/j.fpc.2025.08.004","DOIUrl":"10.1016/j.fpc.2025.08.004","url":null,"abstract":"<div><div>The synthesis of energetic compounds of the <em>gem</em>-dinitrocarbocycle family, furazan and furoxan fused to dinitrocyclohexane, is reported. The construction of the <em>gem</em>-dinitro moiety was achieved by nitration of the hydroxyimine group by using both fuming and dilute nitric acid. These hybrid materials were characterized with respect to their spectral and energetic materials properties. The structural features of furazan <strong>5</strong> and furoxan <strong>6</strong> were revealed using X-ray crystallography. Energetic compound <strong>5</strong> was found to exhibit melt-castable properties, with a melting point of 78 °C and an onset decomposition temperature of 198 °C. It was insensitive to impact, with a calculated detonation pressure <em>ca</em>. 21% higher than the benchmark melt-castable explosive TNT.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"6 1","pages":"Pages 46-50"},"PeriodicalIF":3.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146070863","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"JWL equation of state parameters for ideal detonation: A comparative study of literature reports, theoretical derivation, and artificial neural network prediction","authors":"Ruipeng Liu, Linjing Tang, Xianzhen Jia, Xuying Jiao, Rui Yan, Xibo Jiang","doi":"10.1016/j.fpc.2025.08.001","DOIUrl":"10.1016/j.fpc.2025.08.001","url":null,"abstract":"<div><div>The Jones-Wilkins-Lee (JWL) equation of state (EOS) is widely used for interpreting the energy release during explosive detonation. Focused on the ideal detonation of high explosives, an artificial neural network (ANN) model was developed in this study for predicting the parameters of JWL EOS. During model establishment, the chemical composition, charge density and enthalpy of formation of high explosives were used as input data. The output results comprised the JWL EOS coefficients. For model training, a dataset of 66 publicly available samples was used, and normalization preprocessing was applied to these data. Using the isentropic expansion curve of detonation products as references, the validation of ANN model was conducted through a comprehensive comparison method incorporating public data, theoretical derivation and model predictions. The results demonstrate that isentropic expansion curves obtained from literature data, theoretical derivation and model prediction exhibit a high degree of coincidence for HMX, LX-19 and PBX9701 high explosives. This agreement is evidenced by discrepancies of error metrics remained below 5%, correlation coefficients exceeding 0.99, similarity index surpassing 0.97 and statistical test hypothesis being satisfied. This ANN model achieves accurate prediction of JWL EOS parameters for ideal detonation. This study can provide a novel approach for predicting JWL EOS parameters of high explosives.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"6 1","pages":"Pages 51-60"},"PeriodicalIF":3.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146070864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
FirePhysChemPub Date : 2026-02-01Epub Date: 2025-08-07DOI: 10.1016/j.fpc.2025.08.002
Chunjie Zuo, Kai Zhong, Chaoyang Zhang
{"title":"Qualitatively correlating molecular dynamics simulations and experimental determination of the thermal stability of energetic compounds","authors":"Chunjie Zuo, Kai Zhong, Chaoyang Zhang","doi":"10.1016/j.fpc.2025.08.002","DOIUrl":"10.1016/j.fpc.2025.08.002","url":null,"abstract":"<div><div>Thermal stability is both a fundamental property and an important performance of energetic compounds, and is prone to be understood and predicted by molecular dynamics simulations; still, it is faced up a great challenge in qualitatively correlating the simulations and experimental determinations. This work attempts to address this challenge by correlating ab initio molecular dynamics (AIMD) derived characteristic indexes with DSC and DTG determined onset decomposition temperatures of six energetic compounds, including 1,3,5-triamino-2,4,6-trinitrobenzene, 1,3-diamino-2,4,6-trinitrobenzene; 1,3,5-trinitro-1,3,5-triazinane, 1,3,5,7-tetranitro-1,3,5,7-tetrazocane, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane, and pentaerythritol tetranitrate. As results, high correlations (<em>R</em><sup>2</sup>) are confirmed therein, i.e., those of the height of potential energy climax and corresponding temperatures, and the temperatures corresponding to low reaction depths (within 0.1 to 0.5) between onset temperatures from DSC test are 0.83, 0.89, and 0.94, respectively; meanwhile, when the proportion of remaining solids reaches 0.98, the correlation between the AIMD simulated temperature and the onset temperature in DTG test is as high as 0.95. Despite a small sample set of six compounds herein, it still exhibits a perspective of first-principles design of energetic materials from molecule to material, instead of molecule only, to remedy the shortcoming of machine learning.</div></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"6 1","pages":"Pages 61-68"},"PeriodicalIF":3.6,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146070865","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}