Comparative study of melting points of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF)/1,3,3-trinitroazetidine (TNAZ) eutectic compositions using molecular dynamic simulations

Liu, Ning; Zeman, Svatopluk; Shu, Yuanjie; Wu, Zhigang; Wang, Bozhou; Yin, Shiwei

doi:10.1039/c6ra12041e

Cited by 27 publications

(11 citation statements)

References 40 publications

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“…To reduce the risk and cost, theoretical research approaches are signicant and necessary, such as MD simulation. This method has been widely used to investigate high energetic explosives [37][38][39][40][41][42] and the results show good agreement with experimental researches. To perform the whole work more efficiently and safely, molecular dynamic (MD) method was applied.…”

Section: Introductionmentioning

confidence: 64%

Molecular dynamics simulations on ε-CL-20-based PBXs with added GAP and its derivative polymers

Shu

Liu

et al. 2018

RSC Adv.

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Section: Introductionmentioning

confidence: 64%

Molecular dynamics simulations on ε-CL-20-based PBXs with added GAP and its derivative polymers

Shu

Liu

et al. 2018

RSC Adv.

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“…The procedure to simulate the solid–liquid phase transition imitates the process of heating a crystalline solid from low temperature while tracking the change in volume of the system in tandem. To calculate T m from MD simulations, researchers have typically used the volume (or density) as a function of temperature [ 12 , 13 , 34 , 35 , 36 , 37 , 38 ]. Within this thermodynamic theory of melting, at the melting temperature (constant temperature and pressure), the solid–liquid equilibrium is defined as:

where s represents solid properties and l indicates liquid properties.…”

Section: Methodsmentioning

confidence: 99%

A Molecular Dynamics Study of Cyanate Ester Monomer Melt Properties

et al. 2022

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The objective of this work was to computationally predict the melting temperature and melt properties of thermosetting monomers used in aerospace applications. In this study, we applied an existing voids method by Solca. to examine four cyanate ester monomers with a wide range of melting temperatures. Voids were introduced into some simulations by removal of molecules from lattice positions to lower the free-energy barrier to melting to directly simulate the transition from a stable crystal to amorphous solid and capture the melting temperature. We validated model predictions by comparing melting temperature against previously reported literature values. Additionally, the torsion and orientational order parameters were used to examine the monomers’ freedom of motion to investigate structure–property relationships. Ultimately, the voids method provided reasonable estimates of melting temperature while the torsion and order parameter analysis provided insight into sources of the differing melt properties between the thermosetting monomers. As a whole, the results shed light on how freedom of molecular motions in the monomer melt state may affect melting temperature and can be utilized to inspire the development of thermosetting monomers with optimal monomer melt properties for demanding applications.

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“…Because of the different molecular packing, the value of C p will display a different rate of change in the course of the melting phase transition. We have successfully predicted the melting points of DNTF/ TNAZ eutectic compositions through calculation of C p by using MD simulations [64]. Here, the C p values of all furazanyl ethers at different temperatures have been calculated based on vibration frequencies and statistical thermodynamic principles (detailed results are listed in Supplementary Material).…”

Section: Melting Pointmentioning

confidence: 99%

ComparativeTheoretical Investigation on Energetic Substituted Furazanyl Ethers

Liu¹,

Wang²,

Shu³

et al. 2018

Cent. Eur. J. Energ. Mater.

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Furazanyl ether has great potential to be an important candidate as a casting explosive and energetic plasticizer. The density functional theory (DFT) method was used to investigate the heats of formation (HOFs), molecular stability, detonation performance and melting point of a series of substituted furazanyl ethers at B3LYP/6-311G(d,p) level. The results show that the introduction of-N3 or-N(O)=N-groups significantly improves the HOFs values of the derivatives. The bond dissociation energies (BDEs) were analyzed, showing that the NO bond in the furazan ring is the weakest for most compounds and the ring is vulnerable to cleavage in thermal decomposition. The calculation of density, detonation velocities and detonation pressures suggests that the substitution of-NF2,-CF(NO2)2, furoxan or-N(O)=N-group is an effective method for enhancing their detonation performance. The melting points were determined according to the variation of specific heat capacity, and good estimates were obtained in comparison with the available experimental data. Taking into account the detonation performance and melting point, four compounds are favoured for application in melt cast explosive or energetic plasticizers.

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Comparative study of melting points of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF)/1,3,3-trinitroazetidine (TNAZ) eutectic compositions using molecular dynamic simulations

Abstract: The melting points of 3,4-bis(3-nitrofurazan-4-yl)furoxan/1,3,3-trinitroazetidine eutectic compositions are precisely predicted by molecular dynamics simulation with different methods.

Cited by 27 publications

References 40 publications

Molecular dynamics simulations on ε-CL-20-based PBXs with added GAP and its derivative polymers

Molecular dynamics simulations on ε-CL-20-based PBXs with added GAP and its derivative polymers

A Molecular Dynamics Study of Cyanate Ester Monomer Melt Properties

ComparativeTheoretical Investigation on Energetic Substituted Furazanyl Ethers

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