Article
Engineering, Chemical
Jeremy T. Tisdale, Larry G. Hill, Amanda L. Duque
Summary: In this study, a new nano-powder morphology of PETN was successfully manufactured using a spray drying technique, resulting in PETN particles that are smaller and less sensitive than traditional forms. The chemical properties of PETN remained unchanged after spray drying, indicating that the material retains its tetragonal, crystalline phase.
Article
Chemistry, Physical
Nicholas Lease, Lisa M. Klamborowski, Romain Perriot, Marc J. Cawkwell, Virginia W. Manner
Summary: This study reports the synthesis of a series of pentaerythritol tetranitrate (PETN) derivatives in which the energetic nitrate ester groups are systematically replaced by hydroxyl groups. Simulations and experimental testing show that the sensitivity of these derivatives decreases as nitrate ester groups are removed.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Nicholas Lease, Lisa M. Klamborowski, Romain Perriot, Marc J. Cawkwell, Virginia W. Manner
Summary: This study focuses on the synthesis of pentaerythritol tetranitrate (PETN) derivatives with hydroxyl groups substituting the energetic nitrate ester groups. The sensitivity and energy release are found to decrease when nitrate esters are replaced by hydroxyl groups, as supported by experimental results and simulations.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
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
Chemistry, Analytical
Fangjuan Zheng, Kun Wan, Farong Huang, Bo Niu, Youan Shi, Dong Wei, Yayun Zhang, Donghui Long
Summary: This study investigates the pyrolysis process of silicon-containing arylacetylene resin (PSA) using experiments and simulations. The results show that PSA has excellent heat resistance and thermal stability. The activation energy obtained from experiments and simulations confirms the thermochemical stability of cured PSA. Additionally, decreasing the number of side phenyl groups in PSA improves its thermal stability.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2022)
Review
Chemistry, Multidisciplinary
Ranko M. M. Vrcelj, Hugh G. G. Gallagher, Peter J. J. Halfpenny
Summary: This article reviews the contribution of Professor John Sherwood and his group in understanding Energetic Materials. Their work focused on four commonly used compounds: RDX, PETN, HMX, and TNT. The studies ranged from the growth of high-quality single crystals to powder diffraction, providing a better understanding of the phase stabilities and mechanical properties of these intriguing materials.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Materials Science, Multidisciplinary
Chun-Ying Huang, Xin-Rong He, Ting-Yu Dai
Summary: This study presents a new self-powered gas sensor structure that utilizes the lateral photovoltaic effect for ozone detection. By using asymmetric light illumination, self-powering operation is achieved, allowing efficient gas sensing at room temperature.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Chemistry, Physical
Yingjie Ma, Xingfan Zhang, Peiru Zheng, Erli Ni, Yifei Wang, Yanyan Jiang, Hui Li
Summary: This study used reactive molecular dynamics simulations to investigate the oxidation behavior of copper nanoparticles, revealing the process of oxidation expansion and structural changes during oxide film formation. The effects of oxygen content and temperature on the oxidation process were discussed, showing that temperature rise can effectively promote oxidation and growth of high-coordinated oxides.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Huifang Feng, Yifei Ren, Chao Fan, Libo Lu, Wenwen Wei, Hui Jin, Liejin Guo
Summary: Regulation study on coal gasification process in supercritical water (SCW) can promote hydrogen production and upgrading of coal utilization. This study investigated the regulation mechanism of liquid organics on coal gasification in SCW using ReaxFF molecular dynamics simulation. Phenols were found to have a positive effect, increasing H-2 number by 34%. The study also explored the intermolecular interaction and reactive sites, finding that E-vdWaals is the main driving force. Experimental results validated the feasibility and guidance value of the study.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Heng Liu, Qingmin Li, Jingrui Wang, Yuheng Jiang, A. Manu Haddad
Summary: This study proposed a gas mixing scheme screening method based on molecular dynamics simulation to suppress the generation of solid decomposition products of HFO1234ze(E). Experimental results showed that an appropriate amount of O-2 can effectively inhibit the formation of solid products.
Article
Engineering, Chemical
Zhuangmei Li, Ying Zhu, Na Li, Hui Zhang, Yuhua Wu, Ping Li, Qingjie Guo, Hongcun Bai
Summary: Understanding the reactive mechanism of coal thermochemical conversion is crucial for the efficient utilization of coal. However, the evolution of coal macromolecular structure, reactants, and products at particle and molecular scales remains unclear. This study used reactive force field molecular dynamics to uncover the reactive mechanism and nitrogen transformation during the combustion of HSW coal at microscopic scales. The effects of chemical equivalent and combustion temperature were investigated to explore the structural evolution, combustion reactants, and products. The results revealed observable changes in coal structure fracture during the continuous reaction. Furthermore, the study established the transformation networks of organic nitrogen in combustion and identified the pathway for the formation of HCN, NO, and NO2.
Article
Engineering, Chemical
Dingyu Hou, Muye Feng, Jili Wei, Yi Wang, Adri C. T. van Duin, Kai H. Luo
Summary: This study investigates the mechanism of TTIP precursor droplet conversion to Ti-containing clusters under different conditions using ReaxFF reactive molecular dynamics simulations. The results suggest that high temperature does not necessarily promote the formation of incipient Ti-containing clusters, while the concentration of oxygen and high-temperature residence time significantly affect the conversion process.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Chemistry, Physical
Zige Tian, Jing Lu, Qiufa Luo, Xipeng Xu
Summary: This study elucidates the chemical reaction mechanism during the ultra-precision polishing of 6H-SiC wafers, revealing the formation of crystalline and amorphous silicon dioxide on the Si and C faces, respectively. These findings provide a theoretical basis for guiding and optimizing the polishing process, thereby improving the efficiency of nano-machining.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Liqun Cao, Jinzhe Zeng, Bo Wang, Tong Zhu, John Z. H. Zhang
Summary: In this study, ab initio based neural network potential (NNP) energy surfaces were constructed for CL-20 and CL-20/TNT co-crystals. Reactive molecular dynamics simulations based on the NNPs were performed to investigate the thermal decomposition processes. The simulations revealed that TNT molecules in the co-crystals act as a buffer to slow down chain reactions and increase the thermal stability.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Ryan C. Gettler, Henry D. Koenig, Matthias J. Young
Summary: In this study, an iterative RMC-MS approach was developed by periodically introducing molecular statics energy minimizations during RMC modeling, resulting in improved accuracy of atomic structure models and an average energy decrease of 0.6 eV per atom. Experimental results demonstrated the method's effectiveness in large systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
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)