Molecular dynamics simulation and experimental study of 3,5-difluoro-2,4,6-trinitroanisole/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane mixed components

Hu, Fei; Wang, Linjian; Liu, Yucun; Hessien, M.M.; Azab, Islam H. El; Sang, Jing; Elnaggar, Ashraf Y.; El‐Bahy, Salah M.; Huang, Mina; Zhang, Rui

doi:10.1007/s42114-022-00506-2

Cited by 15 publications

(4 citation statements)

References 40 publications

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“…In another study, MD simulations have been used to investigate the stability of different systems of 3,5-difluoro-2,4,6-trinitroanisole, and 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane to design a new melt-cast explosive. In this study, Hu et al calculated the relatively excellent mass ratio parameter using the MD simulations, and then, they fabricated the theorized systems . Despite this, although there are different works in the literature where MD simulations are combined with experimental approaches, according to the authors’ knowledge, this is the first time that these types of systems treated in this work have been investigated using such an approach.…”

Section: Introductionmentioning

confidence: 97%

“…In this study, Hu et al calculated the relatively excellent mass ratio parameter using the MD simulations, and then, they fabricated the theorized systems. 27 Despite this, although there are different works in the literature where MD simulations are combined with experimental approaches, according to the authors' knowledge, this is the first time that these types of systems treated in this work have been investigated using such an approach. In this concern, four different atomistic systems have been modeled: neat CNC, CNC/MWCNTs, CNC/ Ag 2 O, and CNC/MWCNTs/Ag 2 O hybrid materials.…”

Section: Introductionmentioning

confidence: 97%

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Effect of Wet and Dry Environments in CNC/MWCNTs/Ag₂O Electrically Conductive Films: Material Characterization and Molecular Dynamics Simulation

Luzi,

Dehesa,

Laudadio

et al. 2023

J. Phys. Chem. C

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Electrically conducting biobased materials present a bright future for high-technological applications including sensors, soft electronics, and active packaging. Accordingly, here, we develop and characterize ternary nanohybrid films combining cellulose nanocrystals (CNC), multiwalled carbon nanotubes (MWCNTs) and silver oxide (Ag2O) nanoparticles. An evaporation-induced self-assembly process is applied to obtain homogeneously dispersed free-standing nanocomposite films as proven by electron microscopy. Thermogravimetric analyses show that MWCNTs delay the cleavage of glycosidic linkages of cellulose, while Ag2O catalyzed thermodegradation events rendering reduced thermal stabilities. The electrical and dielectrical properties are analyzed under completely dry and 53% humidity atmospheres, and the results are observed also in light of the electric modulus. Water increases the conductivity of binary and ternary systems and shifts the electric modulus relaxation peak. Finally, full atom molecular dynamics (MD) simulations are performed to describe the phenomena on interfaces between nanoscale systems, underlying mechanisms for the obtained electrical AC and DC results. Computational results reveal changes in the CNC/MWCNT/Ag2O interactions depending on the water content. The combination of experimental and simulation data shown sheds light on the electric conducting mechanism of nanocellulose-based materials with multifunctional properties.

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Section: Introductionmentioning

confidence: 97%

Section: Introductionmentioning

confidence: 97%

Effect of Wet and Dry Environments in CNC/MWCNTs/Ag₂O Electrically Conductive Films: Material Characterization and Molecular Dynamics Simulation

Luzi,

Dehesa,

Laudadio

et al. 2023

J. Phys. Chem. C

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“…Understanding the decomposition mechanisms of explosives under extreme conditions is crucial for the design of new high explosives [ 25 ]. Before the decomposition, the explosives will undergo changes in molecular and crystal structures and phase transition [ 6 , 26 , 27 , 28 , 29 , 30 ]. The decomposition mechanisms of the explosives are often affected by molecular stacking patterns, crystal morphology, particle sizes, defects, etc.…”

Section: Introductionmentioning

confidence: 99%

Effects of Nanoparticle Size on the Thermal Decomposition Mechanisms of 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone through ReaxFF Large-Scale Molecular Dynamics Simulations

Sun,

Ji,

Zhu

2023

Molecules

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ReaxFF-lg molecular dynamics method was employed to simulate the decomposition processes of IHEM−1 nanoparticles at high temperatures. The findings indicate that the initial decomposition paths of the nanoparticles with different sizes at varying temperatures are similar, where the bimolecular polymerization reaction occurred first. Particle size has little effect on the initial decomposition pathway, whereas there are differences in the numbers of the species during the decomposition and their evolution trends. The formation of the hydroxyl radicals is the dominant decomposition mechanism with the highest reaction frequency. The degradation rate of the IHEM−1 molecules gradually increases with the increasing temperature. The IHEM−1 nanoparticles with smaller sizes exhibit greater decomposition rate constants. The activation energies for the decomposition are lower than the reported experimental values of bulk explosives, which suggests a higher sensitivity.

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“…To gain further understanding of the features of dye and adsorbent for their surface contact, computational analysis is intended to be a complimentary tool. Recently, many theoretical and simulation approaches have been carried out to study adsorption mechanisms as well as the behavior of dyes with respect to the adsorbent surface 39–43. In addition, many factors influence the rate of dye adsorption 44–46.…”

Section: Introductionmentioning

confidence: 99%

Modeling of Batch Organic Dye Adsorption Using Modified Metal‐Organic Framework‐5

et al. 2022

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Modeling and simulation of batch adsorption of the organic dye methylene blue (MB) by modified metal‐organic framework‐5 (MOF‐5) were investigated. The reported data on the adsorption of MB dye onto Wells‐Dawson acids (H6P2W18O62)‐immobilized MOF‐5 were employed. The film‐pore diffusion model was developed based on external mass transfer coefficient and pore diffusion coefficient that govern the mass transfer process in batch organic dye adsorption. Applying the estimated parameters, the MB adsorption by using modified MOF‐5 was examined to evaluate the effects of MOF‐5 modification, initial dye concentration, temperature, and the dosage of adsorbent. The adsorption capacity of modified MOF‐5 (H6P2W18O62/MOF‐5) was higher than pure MOF‐5. Besides, a lower initial MB dye concentration, higher temperature, and lower adsorbent dosage resulted in higher MB dye adsorption capacity.

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Molecular dynamics simulation and experimental study of 3,5-difluoro-2,4,6-trinitroanisole/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane mixed components

Cited by 15 publications

References 40 publications

Effect of Wet and Dry Environments in CNC/MWCNTs/Ag₂O Electrically Conductive Films: Material Characterization and Molecular Dynamics Simulation

Effect of Wet and Dry Environments in CNC/MWCNTs/Ag₂O Electrically Conductive Films: Material Characterization and Molecular Dynamics Simulation

Effects of Nanoparticle Size on the Thermal Decomposition Mechanisms of 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone through ReaxFF Large-Scale Molecular Dynamics Simulations

Modeling of Batch Organic Dye Adsorption Using Modified Metal‐Organic Framework‐5

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Molecular dynamics simulation and experimental study of 3,5-difluoro-2,4,6-trinitroanisole/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane mixed components

Cited by 15 publications

References 40 publications

Effect of Wet and Dry Environments in CNC/MWCNTs/Ag2O Electrically Conductive Films: Material Characterization and Molecular Dynamics Simulation

Effect of Wet and Dry Environments in CNC/MWCNTs/Ag2O Electrically Conductive Films: Material Characterization and Molecular Dynamics Simulation

Effects of Nanoparticle Size on the Thermal Decomposition Mechanisms of 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone through ReaxFF Large-Scale Molecular Dynamics Simulations

Modeling of Batch Organic Dye Adsorption Using Modified Metal‐Organic Framework‐5

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Product

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Effect of Wet and Dry Environments in CNC/MWCNTs/Ag₂O Electrically Conductive Films: Material Characterization and Molecular Dynamics Simulation

Effect of Wet and Dry Environments in CNC/MWCNTs/Ag₂O Electrically Conductive Films: Material Characterization and Molecular Dynamics Simulation