Biomimetic-Inspired One-Step Strategy for Improvement of Interfacial Interactions in Cellulose Nanofibers by Modification of the Surface of Nitramine Explosives

Ling, Chen; Cao, Xinfu; Chen, Yong; Li, Qiang; Wang, Yingbo; Wang, Xijin; Qin, Ying-zhi; Cao, Xiang; Liu, Jie; Shao, Ziqiang; He, Weidong

doi:10.1021/acs.langmuir.1c00874

Cited by 18 publications

(8 citation statements)

References 44 publications

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“…Cellulose and its derivatives are also widely used in energetic materials. Chen et al [5] examined cellulose nanofibrils as coating materials to cover cyclotrimethylenetrinitramine (RDX), cyclotetramethylene-tetranitramine (HMX), and hexanitrohexaazaisowurtzitane (CL-20) and showed the enhanced thermal stability and decreased sensitivity of those energetics. Bian et al [4] found the reduction of particle size, the improvement of thermal stability, and a decrease of impact sensitivity by more than 65 cm when RDX is combined with cellulose spheres.…”

Section: Introductionmentioning

confidence: 99%

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Critical Evaluation of Reactive Force Fields for Vibrational Spectra: Case Study of Crystalline Cellulose Iβ

Liu

Chung

2022

Propellants Explo Pyrotec

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Lattice dynamical calculations based on atomic potentials are used in the study of energetic materials for vibrational spectra. Features in the potential energy surface, however, can lead to negative eigenvalues of the dynamical matrix which can signify artifactual underlying dynamic or configurational instabilities or underconvergence. In this paper, using crystalline cellulose Iβ as a representative material, we show that a reactive force field (ReaxFF) necessarily yields structures associated with negative eigenvalues. We then propose a modification through a tapering function to eliminate barriers to potential energy minimization and thereby yield structures with no associated negative eigenvalues. Three particular ReaxFF parameterizations are evaluated with the tapering modification by comparing available electronic structure and experimental results from the literature. The newly minimized structures were evaluated using lattice properties, elastic constants, phonon dispersion, temperature‐dependent entropy, and heat capacity. Though the modification allows the models to produce only non‐imaginary vibrational spectra, the variations in computed properties can be large between the parameterizations, especially for those being used outside of the context for which the parameters were developed. Our calculations provide important information for the study of the phonon properties of molecular crystals such as cellulose and energetic materials.

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Section: Introductionmentioning

confidence: 99%

“…Chen et al. [5] examined cellulose nanofibrils as coating materials to cover cyclotrimethylenetrinitramine (RDX), cyclotetramethylene‐ tetranitramine (HMX), and hexanitrohexaazaisowurtzitane (CL‐20) and showed the enhanced thermal stability and decreased sensitivity of those energetics. Bian et al.…”

Section: Introductionmentioning

confidence: 99%

Critical Evaluation of Reactive Force Fields for Vibrational Spectra: Case Study of Crystalline Cellulose Iβ

Liu

Chung

2022

Propellants Explo Pyrotec

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“…Increasing energy density has always been the research goal of energetic materials (EMs), but the high energy and insensitive EMs are always a contradictory counterpart . To balance the high energy density, promising thermal stability, low sensitivity, and less toxicity, various inert materials, such as carbon nanotubes (CNTs), graphene oxide (GO), polydopamine (PDA), and other insensitive polymers, have been used to modify EMs . Among the currently used high-energy organic EMs, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12- hexaazaisowurtzitane (CL-20), and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) have been widely modified using these materials to meet the requirements of space application and military weapons.…”

Section: Introductionmentioning

confidence: 99%

Thermal Reactivity of High-Density Hybrid Hexahydro-1,3,5-trinitro-1,3,5-triazine Crystals Prepared by a Microfluidic Crystallization Method

et al. 2023

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In this paper, the two-dimensional (2D) high nitrogen triaminoguanidine−glyoxal polymer (TAGP) has been used to dope hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) crystals using a microfluidic crystallization method. A series of constraint TAGP-doped RDX crystals using a microfluidic mixer (so-called controlled qy-RDX) with higher bulk density and better thermal stability have been obtained as a result of the granulometric gradation. The crystal structure and thermal reactivity properties of qy-RDX are largely affected by the mixing speed of the solvent and antisolvent. In particular, the bulk density of qy-RDX could be slightly changed in the range from 1.78 to 1.85 g cm −3 as a result of varied mixing states. The obtained qy-RDX crystals have better thermal stability than pristine RDX, showing a higher exothermic peak temperature and an endothermic peak temperature with a higher heat release. E a for thermal decomposition of controlled qy-RDX is 105.3 kJ mol −1 , which is 20 kJ mol −1 lower than that of pure RDX. The controlled qy-RDX samples with lower E a followed the random 2D nucleation and nucleus growth (A2) model, whereas controlled qy-RDX with higher E a (122.8 and 122.7 kJ mol −1 ) following some complex model between A2 and the random chain scission (L2) model.

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“…31,32 Notably, the addition of various binders can have different impacts on the thermal properties of propellants due to the inherent physicochemical features of binders and the combination of binders and other components. 33 That is to say, the potential incompatibility of the reaction or interaction between improper binders and other ingredients in propellants may accelerate the maturing process and change the thermal stability. 34 Therefore, as the energetic binder may encounter different surrounding thermal conditions during its practical application, it is essential to conduct comprehensive and indepth studies on the thermal decomposition behavior of the energetic binder.…”

Section: Introductionmentioning

confidence: 99%

Comparison of the Structure and Thermal Properties of Energetic Binders for Application in Propulsion

Chen,

Wang,

Zhang

et al. 2023

ACS Appl. Polym. Mater.

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Energetic binders, essential components of energetic materials (EMs), act as the main support for the energy and mechanical properties of propulsion. Compared with conventional nitrocellulose (NC), the two binders, nitrated bacterial cellulose (NBC) and nitrate glycerol ether cellulose (NGEC), exhibit promising applications in enhancing the mechanical strength of propulsion due to their inherent physicochemical features. Herein, we present a series of characterizations and methods to study the structures of NC, NBC, and NGEC by scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectroscopy, Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS). More importantly, the thermal analysis was performed under four universal heating conditions: programmed, constant temperature, high pressure, and adiabatic. It was found that NBC exhibited higher thermal stability and higher activation energy (E a) by iso-conversional rate methods of kinetic analysis, including the Friedman, Vyazovkin, Ozawa–Flynn–Wall (OFW), and Kissinger–Akahira–Sunose (KAS) methods. Under high-pressure conditions, the thermal decomposition reaction of NC and NBC was promoted by increased pressure in the range of 0–3 MPa, such as a decreased decomposition temperature, whereas that of NGEC exhibited higher thermal stability. Under adiabatic conditions, it was found that NBC and NGEC presented higher thermal stability than NC, and NBC and NGEC can produce more gases and generate higher pressure in less time. It can be concluded that energetic binders with different structures exert various effects. Hence, the results of this work on the analysis of energetic binders may offer a fundamental theory and data supporting the future applications of NBC and NGEC in propulsion formulas.

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Biomimetic-Inspired One-Step Strategy for Improvement of Interfacial Interactions in Cellulose Nanofibers by Modification of the Surface of Nitramine Explosives

Cited by 18 publications

References 44 publications

Critical Evaluation of Reactive Force Fields for Vibrational Spectra: Case Study of Crystalline Cellulose Iβ

Critical Evaluation of Reactive Force Fields for Vibrational Spectra: Case Study of Crystalline Cellulose Iβ

Thermal Reactivity of High-Density Hybrid Hexahydro-1,3,5-trinitro-1,3,5-triazine Crystals Prepared by a Microfluidic Crystallization Method

Comparison of the Structure and Thermal Properties of Energetic Binders for Application in Propulsion

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