Article
Chemistry, Multidisciplinary
Ruxin Zhang, Liang Qin, Hongping Su, Luting Wang, Xiaoli Duan, Lizhen Chen, Jianlong Wang
Summary: The thermal decomposition process of 1,7-diacetoxy-2,4,6-trinitro-2,4,6-triazaheptane (BSX) was investigated using various techniques and molecular dynamics simulation. The decomposition activation energy of BSX was determined and the main thermal decomposition products and pathways were identified. This study provides valuable insights into the decomposition process of BSX and has implications for reducing its thermal hazard during pyrolysis.
ARABIAN JOURNAL OF CHEMISTRY
(2023)
Article
Thermodynamics
Zhihe Zhang, Lili Ye, Xiaodong Wang, Xionggang Wu, Wei Gao, Jizhen Li, Mingshu Bi
Summary: Recent studies explore the challenging accurate description of the reaction mechanisms in fast pyrolysis of 1,3,5trinitro-1,3,5-triazinane (RDX). This work investigates the pyrolysis mechanism of RDX using ab initio kinetic calculations and modeling simulations, revealing that decomposition mainly occurs through N-NO2 bond fission and C-H beta-scission. Interestingly, the secondary intermediate INT175 plays a significant role in the decomposition of RDXR.
COMBUSTION AND FLAME
(2022)
Article
Physics, Applied
Brenden W. W. Hamilton, Timothy C. C. Germann
Summary: Atomistic and continuum scale modeling have investigated the collapse of porosity under shock conditions in 1,3,5-trinitro-2,4,6-triaminobenzene (TATB). The collapse mechanisms and energy localization (hotspots) in TATB are not well-characterized. Simulation results show that weak shocks cause viscoplastic collapses perpendicular to the shock direction, while strong shocks cause hydrodynamic-like collapses without breaking TATB's strong hydrogen bonds. The resulting temperature fields of the hotspots differ significantly from other energetic materials, and their relative efficiency in energy localization is assessed based on normalized temperature values.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Santosh K. Singh, Vasant Vuppuluri, Bing-Jian Sun, Bo-Yu Chang, Andre K. Eckhardt, Steven F. Son, Agnes H. H. Chang, Ralf Kaiser
Summary: This study reports the experimental evidence of enol intermediates and related compounds formed during the photodecomposition processes in energetic materials, suggesting that enols may be the source of hydroxyl radicals. The inclusion of enols in theoretical models is crucial for understanding the unique chemistry of explosive materials.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Physics, Applied
Brad A. Steele
Summary: 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) is an insensitive high explosive (HE) that was studied to understand its safety and sensitivity properties. Seven initial decomposition mechanisms of TATB were modeled with ab initio simulations, and their free energy barriers, decomposition rates, and kinetic isotope effects were calculated. The results provided insights into the atomistic decomposition mechanisms of TATB and could be applied to improve safety and sensitivity models.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Thermodynamics
Peilan Wang, Jingqi Wang, Jianlong Wang
Summary: The two compounds exhibit good detonation performance, with crystal I showing higher detonation velocity and pressure than crystal II. The thermal behavior of crystal I reveals a melting peak at 94.80°C and two decomposition exothermic peaks at 126.39°C and 212.10°C.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2021)
Article
Thermodynamics
Huanmin Liu, Chongchong She, Chunjin Yang, Zhengrong Jin, Xiaoyan Tan, Kun Chen
Summary: Thermogravimetry coupled with mass spectrometry (TG-MS) and ReaxFF molecular dynamics (MD) simulations were used to study the thermal decomposition mechanism of CBNT. The results showed that the final stable gaseous products of CBNT were NH3, H2O, N-2 and CO2. The most probable thermal decomposition path of CBNT was obtained through simulation and experiment.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2023)
Article
Chemistry, Physical
P. Lafourcade, J. -B. Maillet, J. Roche, M. Sakano, B. W. Hamilton, A. Strachan
Summary: A coupled response between thermomechanical and chemical behaviors is induced in high-energy-density materials under extreme conditions (shock loading). This study develops a reaction model for the fast chemistry of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and applies unsupervised machine learning techniques to extract its main chemical decomposition steps.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Chaoyu Wang, Chaoyang Zhang, Xianggui Xue
Summary: This study investigates the early thermal decay mechanisms of two polymorphs of RDX at high pressure and high temperature and reveals the different effects of pressure on the decomposition rate of these two polymorphs. The findings contribute to a better understanding of the pressure and polymorph-dependent effect on the decay of RDX and provide valuable insights for the development of a kinetic model for the combustion of solid RDX.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Ming-Ming Zhou, Dong Xiang
Summary: In this study, a theoretical investigation was conducted on the space structures and properties of nitryl cyanide. The crystal morphology was found to be influenced by both nonbonded interactions and molecular arrangement. The most stable space structure was determined to be Pna2(1) using a systematic search approach, and the intermolecular interactions of TNTA were further analyzed.
Article
Physics, Applied
Brian H. Lee, James P. Larentzos, John K. Brennan, Alejandro Strachan
Summary: This study investigates the role of shock-induced plastic deformation in shock initiation using a particle-based model. The simulations reveal that transient behavior can affect hotspot formation and shock-to-deflagration transition under high intensity shock.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Jing Zhou, Chongmin Zhang, Huan Huo, Junlin Zhang, Zihui Meng, Tao Yu, Yingzhe Liu, Xiaolong Fu, Lili Qiu, Bozhou Wang
Summary: This study compared the thermal properties and decomposition processes of two dinitropyrazole-based energetic materials, showing that better thermal stabilization can be achieved after trimerization but at the expense of less concentrated heat release. Detailed analysis of the decomposition processes and simulation studies provided insights into the mechanisms of ring opening and initial decomposition of the materials.
Article
Multidisciplinary Sciences
Yiwen Xiao, Lang Chen, Kun Yang, Deshen Geng, Jianying Lu, Junying Wu
Summary: The study shows that guest molecules significantly increase the energy level of the host-guest explosive system, accelerate the thermal decomposition reactions of the explosives, and play a more important role in the intermediate exothermic reaction stage.
SCIENTIFIC REPORTS
(2021)
Article
Biochemistry & Molecular Biology
Huanan Wei, Tianpeng Li, Kai Yao, Zhaolong Xuan
Summary: ReaxFF molecular dynamics simulations were used to study the thermal decomposition property of RDX-based CMDB propellants. The simulations showed that the decomposition of RDX and RDX/HTPB/Al was primarily triggered by N-NO2 rupture, leading to different final products. The abundance of intermediate products generated by RDX/HTPB/Al was lower and the reactions were more complex. Additionally, the decomposition rate of RDX/HTPB/Al increased with increasing temperature.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Physical
Jidong Zhang, Wei Guo, Yugui Yao
Summary: In this study, a deep neural network potential model called NNP_Shock was used to simulate shock-induced detonation of energetic materials. The model provides DFT accuracy but with significantly increased computational efficiency, which allows for the study of detonation performance and shock sensitivity of those materials.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Sergey Yu. Ketkov, Sheng-Yuan Tzeng, Elena A. Rychagova, Anton N. Lukoyanov, Wen-Bih Tzeng
Summary: Metallocenes, including methylcobaltocene, play important roles in various fields of chemistry. The ionization energy and vibrational structure of (Cp ')(Cp)Co can be influenced by introducing methyl substituents. The mass-analyzed threshold ionization spectrum and DFT calculations provide accurate information about the properties and transformations of (Cp ')(Cp)Co.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Review
Chemistry, Physical
Qifeng Mu, Jian Hu
Summary: Polymer mechanochemistry has experienced a renaissance due to the rapid development of mechanophores and principles governing mechanochemical transduction or material strengthening. It has not only provided fundamental guidelines for converting mechanical energy into chemical output, but also found applications in engineering and smart devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Da Hye Yang, Francesco Ricci, Fredrik L. Nordstrom, Na Li
Summary: Through systematic evaluation of the oiling-out behavior of procaine, we identified both stable and metastable liquid-liquid phase separation, and established phase diagrams to assist in rational selection of crystallization strategies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Hainan Jiang, Yaolong He, Xiaolin Li, Zhiyao Jin, Huijie Yu, Dawei Li
Summary: The cycling lifespan and coulombic efficiency of lithium-ion batteries are crucial for high C-rate applications. The Li-ion concentration plays a crucial role in determining the mechanical integrity and structural stability of electrodes. This study focuses on graphite as the working electrode and establishes an experimental system to investigate the mechanical properties of composite graphite electrode at different C-rates. Considering the effect of Li-ion concentration in stress analysis is found to be significant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Yuandong Xu, Haoyang Feng, Chaoyang Dong, Yuqing Yang, Meng Zhou, Yajun Wei, Hui Guo, Yaqing Wei, Jishan Su, Yingying Ben, Xia Zhang
Summary: Hollow MoS2 cubes and spheres were successfully synthesized using a one-step hydrothermal method with the hard template method. The hollow MoS2 cubes exhibited higher specific capacitance and energy density compared to the hollow MoS2 spheres. The symmetrical supercapacitors assembled with these hollow structures showed good performance and high capacity retention after multiple cycles. These findings suggest that controlling the pore structure and surface characteristics of MoS2 is crucial for enhancing its electrochemical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ainhoa Oliden-Sanchez, Rebeca Sola-Llano, Joaquin Perez-Pariente, Luis Gomez-Hortiguela, Virginia Martinez-Martinez
Summary: The combination of photoactive molecules and inorganic structures is important for the development of advanced materials in optics. In this study, bulky dyes were successfully encapsulated in a zeolitic framework, resulting in emission throughout the visible spectrum.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Miaomiao Zhang, Cunyuan Pei, Qiqi Xiang, Lintao Liu, Zhongxu Dai, Huijuan Ma, Shibing Ni
Summary: The design of a solid electrolyte interphase (SEI) plays a crucial role in improving the electrochemical performance of anode materials. In this study, lithium difluoro(oxalate)borate (LiDFOB) is used as an electrolyte additive to form a protective SEI film on Li3VO4 (LVO) anodes. The addition of LiDFOB results in a dense, uniform, stable, and LiF-richer SEI, which enhances the Li-ion storage kinetics. The generated SEI also prevents further decomposition of the electrolyte and maintains the morphology of LVO anodes during charge/discharge processes. This work demonstrates the effectiveness of LiDFOB as a multi-functional additive for LiPF6 electrolytes and provides insights into SEI construction for high-performance LVO anodes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
B. V. Andryushechkin, T. V. Pavlova, V. M. Shevlyuga
Summary: The atomic structure of the Ag(111)-p(4 x 4)-O phase was reexamined and two phases with the same periodicity were discovered. It was demonstrated that the accepted Ag6 model is incompatible with high-resolution oxygen-sensitive STM images.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
S. L. Romo-Avila, D. Marquez-Ruiz, R. A. Guirado-Lopez
Summary: In this study, we used density functional theory (DFT) calculations to investigate the interaction between model graphene oxide (GO) nanostructures and chlorine monoxide ClO. We aimed to understand the role of this highly oxidizing species in breaking C-C bonds and forming significant holes on GO sheets. Our results showed that C-C bonds in a single graphene oxide sheet can be broken through a simple mechanism involving the dissociation of two chemically attached ClO molecules. The formation of carbonyl groups and holes on the GO surface was also observed. This study provides important insights into the degradation of carbon nanotubes and the stability of GO during the myeloperoxidase (MPO) catalytic cycle.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Alberto Garcia-Fernandez, Birgit Kammlander, Stefania Riva, Hakan Rensmo, Ute B. Cappel
Summary: In this study, the X-ray stability of five different lead halide perovskite compositions (MAPbI3, MAPbCl3, MAPbBr3, FAPbBr3, CsPbBr3) was investigated using photoelectron spectroscopy. Different degradation mechanisms and resistance to X-ray were observed depending on the crystal composition. Overall, perovskite compositions based on the MA+ cation were found to be less stable than those based on FA+ or Cs+. Metallic lead formation was most easily observed in the chloride perovskite, followed by bromide, and very little in MAPbI3. Multiple degradation processes were identified for the bromide compositions, including ion migration, formation of volatile and solid products, as well as metallic lead. CsBr was formed as a solid degradation product on the surface of CsPbBr3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Timofei Rostilov, Vadim Ziborov, Alexander Dolgoborodov, Mikhail Kuskov
Summary: The shock-loading behavior of nanomaterials is investigated in this study. It is found that shock compaction waves exhibit a distinct two-step structure, with the formation of faster precursor waves that travel ahead of the main compaction waves. The complexity of the shock Hugoniot curve of the tested nanomaterial is described, and the effect of initial porosity on the compressed states is demonstrated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sergey S. Nikitin, Alexander D. Koryakov, Elizaveta A. Antipinskaya, Alexey A. Markov, Mikhail V. Patrakeev
Summary: The stability of La1/3Sr2/3Fe1-xMnxO3-delta, a perovskite-type oxide, under reducing conditions is dependent on the manganese content. Increasing the manganese content leads to a decrease in stability. The behavior of iron and manganese in the oxide shows distinct differences, which can be attributed to the difference in the enthalpy of oxidation reactions. Additionally, the change in the La/Sr ratio affects the concentration of iron and manganese ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)