Molecular dynamics simulation of gaseous nitroaromatic compounds interacting with silica surfaces under various humidity conditions

Khanniche, Sarah; Mathieu, Didier; Barthet, Christelle; Pereira, Franck; Hairault, Lionel

doi:10.1016/j.apsusc.2018.05.111

Cited by 3 publications

(2 citation statements)

References 18 publications

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“…The geometric structures of CAB/plasticizer amorphous models were optimized by “Geometry Optimization” option in the Forcite module. The MD simulation of 250 ps was performed in NVT ensemble at the temperature of 298K to achieve the optimal amorphous models [ 19 ]. COMPASS force field was applied with Andersen thermostat for the simulation.…”

Section: MD Simulationmentioning

confidence: 99%

Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization

Wang

Jin

et al. 2020

Polymers

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Cellulose acetate butyrate (CAB) is a widely used binder in polymer bonded explosives (PBXs). However, the mechanical properties of PBXs bonded with CAB are usually very poor, which makes the charge edges prone to crack. In the current study, seven plasticizers, including bis (2,2-dinitro propyl) formal/acetal (BDNPF/A or A3, which is 1:1 mixture of the two components), azide-terminated glycidyl azide (GAPA), n-butyl-N-(2-nitroxy-ethyl) nitramine (Bu-NENA), ethylene glycol bis(azidoacetate) (EGBAA), diethylene glycol bis(azidoacetate) (DEGBAA), trimethylol nitromethane tris (azidoacetate) (TMNTA) and pentaerythritol tetrakis (azidoacetate) [PETKAA], were studied for the plasticization of CAB. Molecular dynamics simulation was conducted to distinguish the compatibilities between CAB and plasticizers and to predict the mechanical properties of CAB/plasticizer systems. Considering the solubility parameters, binding energies and intermolecular radical distribution functions of these CAB/plasticizer systems comprehensively, we found A3, Bu-NENA, DEGBAA and GAPA are compatible with CAB. The elastic moduli of CAB/plasticizer systems follow the order of CAB/Bu-NENA>CAB/A3>CAB/DEGBAA>CAB/GAPA, and their processing property is in the order of CAB/Bu-NENA>CAB/GAPA>CAB/A3>CAB/DEGBAA. Afterwards, all the systems were characterized by FT-IR, differential scanning calorimetry (DSC), differential thermogravimetric analysis (DTA) and tensile tests. The results suggest A3, GAPA and Bu-NENA are compatible with CAB. The tensile strengths and Young’s moduli of these systems are in the order of CAB/A3>CAB/Bu-NENA>CAB/GAPA, while the strain at break of CAB/Bu-NENA is best, which are consistent with simulation results. Based on these results, it can be concluded that A3, Bu-NENA and GAPA are the most suitable plasticizers for CAB binder in improving mechanical and processing properties. Our work has provided a crucial guidance for the formulation design of PBXs with CAB binder.

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Section: MD Simulationmentioning

confidence: 99%

Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization

Wang

Jin

et al. 2020

Polymers

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“…Over the past two decades, significant experimental and simulative efforts have been spent on examining PAH adsorption on minerals, most of which focused on asphaltenes. It was found that the adsorption was a multifaceted process sensitive to many system variables, such as PAH concentration, − type of minerals, − polarity of solvents, − salinity, − humidity, , and chemical modifications. − For instance, Dudášová et al and Saraji et al characterized the adsorption of asphaltenes from different origins onto multiple solid surfaces including kaolin, calcite, dolomite, and quartz. Both monolayer and multilayer adsorption behaviors were observed, which generally occurred at low and high asphaltene concentrations, respectively .…”

Section: Introductionmentioning

confidence: 99%

Temperature-Induced Transition from Indirect to Direct Adsorption of Polycyclic Aromatic Hydrocarbons on Quartz: A Combined Theoretical and Experimental Study

Lan

Liu

Zeng

et al. 2020

Ind. Eng. Chem. Res.

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Adsorption of polycyclic aromatic hydrocarbons (PAHs) on mineral surfaces plays an important role in many engineering fields, such as oil recovery and oil sand production. In this work, the adsorption behaviors of a PAH compound, violanthrone-79 (VO-79), on quartz surface were investigated at different temperatures by molecular dynamics (MD) simulation and atomic force microscopy (AFM). Our simulations demonstrated that with increasing temperature, the rate of adsorption increased, whereas the total amount of stably adsorbed VO-79 molecules hardly changed. On the other hand, the adsorption mode had a strong dependence on the temperature. At 323 K, approximately half of the adsorbed VO-79 formed a monolayer with their polyaromatic cores directly contacting and parallel to the quartz surface. The other half were in an aggregated form and adsorbed indirectly, via interaction with directly adsorbed molecules. The polyaromatic cores of VO-79 in the aggregates tend to be oriented slant to the surface. A transition from indirect to direct adsorption was observed as temperature increased, and nearly 90% of VO-79 molecules were adsorbed in direct form at 523 K. AFM imaging confirmed the observations in the MD simulations, showing that smaller and more uniformly distributed VO-79 aggregates adsorbed on the surface with increasing temperature. This work provides valuable insights, at the molecular level, into the effect of temperature on the adsorption of PAHs on mineral surfaces.

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Temperature-induced desorption and decomposition of the organic molecule on the fused silica surface: Cleaning mechanism of laser heating

Shen,

Li,

Sun

et al. 2024

Journal of Molecular Liquids

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Molecular dynamics simulation of gaseous nitroaromatic compounds interacting with silica surfaces under various humidity conditions

Cited by 3 publications

References 18 publications

Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization

Study on Cellulose Acetate Butyrate/Plasticizer Systems by Molecular Dynamics Simulation and Experimental Characterization

Temperature-Induced Transition from Indirect to Direct Adsorption of Polycyclic Aromatic Hydrocarbons on Quartz: A Combined Theoretical and Experimental Study

Temperature-induced desorption and decomposition of the organic molecule on the fused silica surface: Cleaning mechanism of laser heating

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