Article
Biochemistry & Molecular Biology
Gui-Yun Hang, Tao Wang, Chao Lu, Jin-Tao Wang, Wen-Li Yu, Hui-Ming Shen
Summary: Cocrystallization technology can improve the properties of energetic materials at the molecular level. The three-component CL-20/HMX/TNAD cocrystal showed better mechanical properties and stability. It also exhibited higher trigger bond energy and energy density compared to pure CL-20 and CL-20/HMX cocrystals, indicating its potential as a high energy explosive.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Multidisciplinary
Gui-Yun Hang, Wen-Li Yu, Jin-Tao Wang, Tao Wang, Hui-Ming Shen
Summary: In this study, a novel energetic cocrystal composed of CL-20 and bicyclo-HMX was designed and its properties were predicted and compared. The results show that this cocrystal exhibits lower mechanical sensitivity, higher stability, and improved mechanical properties compared to pure CL-20.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Gui-yun Hang, Jin-tao Wang, Tao Wang, Hui-ming Shen, Wen-li Yu
Summary: This study predicts the performance of CL-20/LLM-105 cocrystal explosive with different component ratios using the molecular dynamics method. The results show that the cocrystal model with a component ratio of 2:1 has the highest binding energy and stability, making it a promising novel high energy density compound.
THEORETICAL CHEMISTRY ACCOUNTS
(2022)
Article
Thermodynamics
Carlos Chiquete, Scott Jackson
Summary: The generation of constitutive detonation performance model components for high explosives involves reference to experiment for parameter determination. The model must accurately capture the timing of detonation waves and the energy release to determine the explosive's ability during detonation.
PROCEEDINGS OF THE COMBUSTION INSTITUTE
(2021)
Article
Biochemistry & Molecular Biology
Gui-yun Hang, Jin-tao Wang, Tao Wang, Hui-ming Shen, Wen-li Yu, Rui-qiang Shen
Summary: This study establishes crystal models of different component ratios of three explosives and predicts their properties using molecular dynamics method. The results show that CL-20/TNAD cocrystal explosive with a component ratio of 1:1 has the highest binding energy, greater stability, lower mechanical sensitivity, and lower energy density. The cocrystal explosives with component ratios ranging from 10:1 to 1:1 exhibit desirable detonation performance. The cocrystal explosive with a component ratio of 1:1 has the best mechanical properties.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Engineering, Multidisciplinary
Sheng Kong, Dong-jie Liao, Yu-meng Jia, Chong-wei An, Chun-yan Li, Bao-yun Ye, Bi-dong Wu, Jing-yu Wang, Hao Guo, Zhi-wei Hong
Summary: A new type of explosive ink formulation that can be quickly cured was prepared with unsaturated polyester as binder, styrene as active monomer, and CL-20 as the main explosive. The explosive ink was used to charge micro-sized energetic devices, and its curing mechanism, microstructure, safety performance, and explosive transfer performance were analyzed. The composite material showed fast curing, high hardness, reduced impact sensitivity, and improved explosion characteristics.
DEFENCE TECHNOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Gui-yun Hang, Tao Wang, Jin-tao Wang, Wen-li Yu, Hui-ming Shen
Summary: In this study, a model of CL-20/HMX cocrystal and its polymer bonded explosives (PBXs) were established and their static performances were predicted using molecular dynamics method. The results showed that polymer binders can significantly improve the mechanical properties of CL-20/HMX cocrystal explosive, with fluorine rubber exhibiting the best performance. The binding energy between CL-20, HMX molecules and F-2311 was higher than other polymer binders, indicating higher stability. The PBXs models had lower crystal density and detonation parameters compared to pure CL-20/HMX cocrystal, but fluorine resin showed the highest energetic performance.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Physical
Gui-yun Hang, Tao Wang, Wen-li Yu, Jin-tao Wang, Hui-ming Shen
Summary: Crystal defects in energetic materials have a direct impact on their crystal structure and physicochemical properties, leading to negative effects on the mechanical sensitivity, stability, and energetic performance of CL-20/HMX cocrystal explosive. Defective models show lower bond strength, increased mechanical sensitivity, reduced stability, lowered rigidity and rupture strength, and decreased energy density compared to the primitive model.
THEORETICAL CHEMISTRY ACCOUNTS
(2022)
Article
Chemistry, Applied
Yanwu Yu, Shuyue Miao, Kanghui Jia, Hongbin Wang, Wuli Qin, Suming Jing
Summary: A new energetic cocrystal of CL-20 and 1,4-DNP with a 1:1 molar ratio was prepared by slow solvent evaporation. The cocrystal exhibited monoclinic structure and strong interactions between CH-O, CH-N, and NO2-pi. It showed excellent stability, low impact sensitivity, and superior detonation performance compared to RDX.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2023)
Article
Chemistry, Multidisciplinary
Kun Wang, Weihua Zhu
Summary: The effects of different solvents on the molecular and crystal structures of CL-20 were evaluated through density functional theory and molecular dynamic simulations. Interactions between CL-20 and different solvent molecules were studied to clarify the driving force for their formation, and detonation performances of these crystals were predicted for selecting potential candidates for low sensitivity explosives. Additionally, the influence of an external electric field on the desolvation process of the CL-20/DMF solvate was simulated to provide insights into the electric field assisted desolvation process of energetic solvates.
Article
Chemistry, Multidisciplinary
Shen Shen Li, Qiao Li Li, Ji Jun Xiao
Summary: Density functional theory (DFT) simulations were used to investigate the effects of hydrostatic pressure on the structure, interaction, and mechanical properties of CL-20/BTF cocrystal. The study found that CL-20/BTF exhibits an anisotropic compression behavior and its band gap values and intermolecular interaction change with pressure. Additionally, the impact sensitivity of CL-20/BTF increases with increasing pressure, and its mechanical properties also vary accordingly.
Article
Chemistry, Multidisciplinary
Shen Shen Li, Qiao Li Li, Ji Jun Xiao
Summary: Density functional theory simulations were used to investigate the effects of pressure on the structure, interaction, and mechanical properties of CL-20/BTF cocrystal. The cocrystal exhibited anisotropic compression behavior, and the band gap values showed a non-linear change with pressure. The intermolecular interaction was primarily attributed to hydrogen bonding and NO2-pi interaction. The mechanical properties of the cocrystal were found to be enhanced with increasing pressure.
Article
Materials Science, Multidisciplinary
Zhihong Yu, Xiaolan Song, Yi Wang, Zhipeng Cheng, Chongwei An
Summary: The study investigates the properties of CL-20/TNBA co-crystal with different molar ratios using density functional method and molecular dynamics method. The results show the potential for co-crystal formation due to significant differences in the surface electrostatic potential between CL-20 and TNBA molecules. The main driving forces for co-crystal formation are electrostatic force and van der Waals force. The co-crystal explosive exhibits moderate sensitivity and excellent mechanical properties.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Biochemistry & Molecular Biology
Yiwei Zhang, Ruijun Gou, Yahong Chen
Summary: In this study, CL-20/HMX-solvent interface models were established to investigate the effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal. Molecular dynamics simulations were applied to analyze the interactions, and it was found that the mole ratios of solvent play a significant role in the molecular interactions and ultimately favor the formation of CL-20/HMX cocrystal with a 1:3 ratio of DMSO-acetonitrile.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Chemistry, Physical
Yu Sha, Xiaobing Zhang
Summary: The research identified the mechanism of water vapor erosion on explosives surfaces and ways to reduce erosion. By constructing water-co-crystal interface models and molecular dynamics simulations, the surface least affected by erosion in the CL-20/TNT cocrystal was found, as well as the effect of solvent on crystal morphology.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Engineering, Mechanical
Tao Wang, Qinghua Qin, Mingshi Wang, Wenli Yu, Jintao Wang, Jianxun Zhang, T. J. Wang
INTERNATIONAL JOURNAL OF IMPACT ENGINEERING
(2017)
Article
Biochemistry & Molecular Biology
Gui-yun Hang, Wen-li Yu, Tao Wang, Jin-tao Wang, Zhen Li
JOURNAL OF MOLECULAR MODELING
(2017)
Article
Biochemistry & Molecular Biology
Gui-Yun Hang, Wen-Li Yu, Tao Wang, Jin-Tao Wang, Zhen Li
JOURNAL OF MOLECULAR MODELING
(2017)
Article
Biochemistry & Molecular Biology
Gui-yun Hang, Wen-li Yu, Tao Wang, Jin-tao Wang
JOURNAL OF MOLECULAR MODELING
(2018)
Article
Materials Science, Multidisciplinary
Ru-song Li, Ning-hua Tong, Jin-tao Wang, Du-qiang Xin, Shi-qi Huang
JOURNAL OF NUCLEAR MATERIALS
(2018)
Article
Chemistry, Analytical
Ru-song Li, Du-qiang Xin, Jin-tao Wang, Shi-qi Huang
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
(2018)
Article
Chemistry, Physical
Gui-Yun Hang, Wen-Li Yu, Tao Wang, Jin-Tao Wang, Zhen Li
THEORETICAL CHEMISTRY ACCOUNTS
(2018)
Article
Materials Science, Multidisciplinary
Gui-yun Hang, Wen-li Yu, Tao Wang, Jin-tao Wang
COMPUTATIONAL MATERIALS SCIENCE
(2019)
Article
Biochemistry & Molecular Biology
Gui-Yun Hang, Wen-Li Yu, Tao Wang, Jin-Tao Wang
JOURNAL OF MOLECULAR MODELING
(2019)
Article
Chemistry, Physical
Gui-Yun Hang, Wen-Li Yu, Tao Wang, Jin-Tao Wang
THEORETICAL CHEMISTRY ACCOUNTS
(2019)
Article
Physics, Multidisciplinary
Li Ru-song, Li Fei, Wang Jin-tao, Xin Du-qiang, Luo Ji-jun, Lin Peng
CHINESE JOURNAL OF PHYSICS
(2019)
Article
Chemistry, Physical
Ru-song Li, Xing Lu, Du-qiang Xin, Jin-tao Wang, Bing-yun Ao
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2020)
Article
Chemistry, Analytical
Ru-song Li, Xing Lu, Du-qiang Xin, Jin-tao Wang, Xiao-guang Yao
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
(2019)
Article
Chemistry, Physical
Ru-song Li, Xing Lu, Jin-tao Wang, Du-qiang Xin, Xiao-guang Yao
CHEMICAL PHYSICS LETTERS
(2020)
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)