Molecular dynamic simulations and experimental study on pBAMO-b-GAP copolymer/energetic plasticizer mixed systems

Pei, Jiangfeng; Zong-kai, Wu; Hu, Yiwen; Fu, Xiaolong; Song, Xiuduo; Zhi-gangand, Sun; Wang, Mingxing

doi:10.1016/j.fpc.2021.11.007

Cited by 11 publications

(11 citation statements)

References 14 publications

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“…The MSD and self-diffusion coefficient (D i ) are considered to evaluate the molecule's mobility 52 , 53 , the definition of MSD can be found in our previous study 54 . The following equation is applied to appraise the MSD 55 , 56 : where r i (Δt) − r i (0) is defined as the distance traveled by COM of the particle i over some time interval of length.…”

Section: Methodsmentioning

confidence: 99%

Validation of an MD simulation approach for electrical field responsive micelles and their application in drug delivery

Razavi

Raissi

Farzad

2023

Sci Rep

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In the current work, a new type of micelle is designed that has active connectivity in respond to exterior stimulus and the desired water solubility. Two end-ornamented homopolymers, polystyrene-beta-cyclodextrin (PS-β-CD) and polyethylene oxide-ferrocene (PE-FE), can aggregate as a supramolecular micelle (PS-β-CD/PE-FE) by the guest–host interactions. Our results showed that the Lennard–Jones and hydrophobic interactions are the main powerful forces for the micelle formation process. It was found that the electrical field plays a role as a driving force in the reversible assembly-disassembly of the micellar system. Moreover, for the first time, we examined the PS-β-CD/PE-FE micelle interaction as a drug delivery system with anastrozole (ANS) and mitomycin C (MIC) anti-cancer drugs. The investigation of the total energy between PS-β-CD/PE-FE micelle and drugs predicts the drug adsorption process as favorable (Etotal = − 638.67 and − 259.80 kJ/mol for the Micelle@ANS and Micelle@MIC complexes, respectively). Our results offer a deep understanding of the micelle formation process, the electrical field-respond, and drug adsorption behaviors of the micelle. This simulation study has been accomplished by employing classical molecular dynamics calculation.

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Section: Methodsmentioning

confidence: 99%

Validation of an MD simulation approach for electrical field responsive micelles and their application in drug delivery

Razavi

Raissi

Farzad

2023

Sci Rep

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“…In recent years, constructing crosslinking structures of polymer molecules attracted many scientists [ 32 , 33 , 34 , 35 ]. For the IPN models, PEG would penetrate HTPE randomly to form stable prepolymers with the help of plasticizers.…”

Section: Simulationsmentioning

confidence: 99%

Molecular Dynamic Simulations and Experiments Study on the Mechanical Properties of HTPE/PEG Interpenetrating Polymer Network (IPN) Binders

Shi¹,

Fu²,

Li³

et al. 2023

Nanomaterials

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The mechanical properties of HTPE/PEG interpenetrating polymer network (IPN) binders were systemically studied with molecular dynamics (MDs) simulations and experiments. In this study, an algorithm was used to construct the crosslinking interpenetrating polymer network models and then the mechanical behaviors of Hydroxyl-terminated polyethylene glycol-tetrahydrofuran co-polyether/poly ethylene glycol (HTPE/PEG) IPN models were analyzed at a molecular scale. Firstly, glass transition temperatures (Tg), mean square displacement (MSD) and mechanical properties of IPN crosslinked model simulations showed that better thermomechanical parameters appeared at low temperatures, which were in good agreement with the experimental methods, including dynamic mechanical analysis and uniaxial tensile. Then bond-length distribution was performed to verify the crosslinked structures between prepolymers and curing agents. FTIR-ATR spectra analysis of four IPN binder specimens also gave a convictive result to the special interpenetrating polymer network of polyether polyurethane binders. Cohesive energy density and friction-free volume explained how the micro-structures of IPN crosslinked models and the force of inter-molecule chains affected the mechanical behaviors of the HTPE/PEG polyurethane matrix. Lastly, the morphology of IPN binder specimen tensile fracture indicated the mechanism at different temperatures. These studies were helpful in understanding the mechanical properties of HTPE/PEG interpenetrating polymer network binders and provide molecular insight into mechanisms of mechanical behaviors, which would guide the property improvement of HTPE propellant.

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“…After cooling to 0 °C, sodium hypochlorite aqueous solution (10% active chlorine, 18.5 mL) was added dropwise to the solution during 1 h. The mixture was warmed to room temperature and stirred for 24 h. Excess water (50 mL) was added, and the obtained precipitate was filtered, washed with water and methanol, and then dried in vacuo to yield D-N-2 (360 mg, 90.8%) as a white solid. 1 H NMR (500 MHz, CDCl 3 ) δ (ppm) 7.43 (s, 4H), 6.69 (s, 4H), 5.07 (s, 4H), 2.43 (s, 4H); 13 2.4. Synthesis of DMHPN.…”

Section: Synthesis Of D-n-2mentioning

confidence: 99%

“…The present study extends the synthesis and application of aromatic nitrile N-oxides with high stability and reactivity, which will promote the development of nitrile N-oxide-based click chemistry in the polymer crosslinking/curing systems. 1 H Nuclear magnetic resonance ( 1 H NMR; 500 MHz) and 13 C NMR (126 MHz) spectra were obtained using a Bruker 500 MHz spectrometer with DMSO-d 6 and CDCl 3 as the solvents and tetramethylsilane as the internal standard. Fourier transform infrared spectra were recorded on a Nicolet FTIR 6700 instrument by the attenuated total reflectance (ATR) method.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of Highly Stable and Reactive Nitrile N-Oxides and Their Application as Catalyst-Free Crosslinkers

Dou¹,

Xu²,

Tan³

et al. 2023

Macromolecules

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Nitrile N-oxide-based click ligation is a very promising technique for polymer crosslinking due to the unique advantages of catalyst-free and byproduct-free reactions. For this technique, nitrile N-oxides that are sufficiently stable at room temperature and have high reactivity under mild conditions are very desirable. Usually, neighboring bulky substituents are introduced to enhance the stability of nitrile N-oxides, which however bring the reactivity down due to the high steric hindrance. Herein, methyl groups, small-sized substituents, were introduced into the o,o′-positions of phenyl nitrile N-oxides to enable high stability and high reactivity. Thus, several novel aromatic nitrile N-oxides were synthesized. Among them, ditopic aromatic nitrile N-oxides were prepared through three simple steps including etherification, oximation, and oxidative dehydrogenation, whereas stable tritopic aromatic nitrile N-oxides were synthesized by directly introducing the nitrile N-oxide functionality into the corresponding trifunctional compounds to avoid undesirable side reactions. These nitrile N-oxides as ligation reagents exhibited very high reactivity, and efficient catalyst-free crosslinking of natural rubber was achieved at room temperature to give elastomers with good mechanical properties, revealing the potential of such nitrile N-oxides as useful crosslinkers for unsaturated bondcontaining polymers. This work provides reliable synthesis of stable ditopic/tritopic aromatic nitrile N-oxides, broadening the application of the nitrile N-oxide-based click ligation technique toward catalyst-free and byproduct-free polymer crosslinking.

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Molecular dynamic simulations and experimental study on pBAMO-b-GAP copolymer/energetic plasticizer mixed systems

Cited by 11 publications

References 14 publications

Validation of an MD simulation approach for electrical field responsive micelles and their application in drug delivery

Validation of an MD simulation approach for electrical field responsive micelles and their application in drug delivery

Molecular Dynamic Simulations and Experiments Study on the Mechanical Properties of HTPE/PEG Interpenetrating Polymer Network (IPN) Binders

Synthesis of Highly Stable and Reactive Nitrile N-Oxides and Their Application as Catalyst-Free Crosslinkers

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