Experiment and simulation on plastication of NC by DIANP

Xiao Fei Qi; Qi Long Yan; Meng Liu; Mi Hu

doi:10.11943/j.issn.1006-9941.2016.03.010

Experiment and simulation on plastication of NC by DIANP

Xiao Fei Qi, Qi Long Yan, Meng Liu, Mi Hu

Xi'an Modern Chemistry Research Institute

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

The rate and quality of plasticizing for 1,5-diazido-3-nitrazapentane (DIANP) and nitroglycerine (NG) on nitrocellulose (NC) were compared using dynamic rheology and scanning electron microscope technologies. The solubility parameters of DIANP, NG and NC, and diffusion coefficients of DIANP and NG in NC matrix were calculated by molecular dynamics simulations. Meanwhile, the mesoscopic structure of NC/DIANP and NC/NG blend systems were established by mesoscopic dynamics simulations. Results show that DIANP has a larger diffusion coefficient (2.24×10^-10 m²·s^-1) than that of NG (1.39×10^-10 m²·s^-1) in NC matrix. Compared with NC,DIANP has a better plasticizing quality. The microscopic structures of the two blend systems above are in good agreement with the mesoscopic dynamics simulations results. Besides, the theoretical results of solubility parameters reveal that DIANP and NG have similar intermolecular force, whereas NG has almost the same type of intermolecular force with NC.

Original language	English
Pages (from-to)	269-273
Number of pages	5
Journal	Hanneng Cailiao/Chinese Journal of Energetic Materials
Volume	24
Issue number	3
DOIs	https://doi.org/10.11943/j.issn.1006-9941.2016.03.010
State	Published - 25 Mar 2016
Externally published	Yes

Keywords

1,5-diazido-3-nitrazapentane (DIANP)
Mesoscopic dynamic
Molecular dynamics
Nitrocellulose (NC)
Plastication

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title = "Experiment and simulation on plastication of NC by DIANP",

abstract = "The rate and quality of plasticizing for 1,5-diazido-3-nitrazapentane (DIANP) and nitroglycerine (NG) on nitrocellulose (NC) were compared using dynamic rheology and scanning electron microscope technologies. The solubility parameters of DIANP, NG and NC, and diffusion coefficients of DIANP and NG in NC matrix were calculated by molecular dynamics simulations. Meanwhile, the mesoscopic structure of NC/DIANP and NC/NG blend systems were established by mesoscopic dynamics simulations. Results show that DIANP has a larger diffusion coefficient (2.24×10-10 m2·s-1) than that of NG (1.39×10-10 m2·s-1) in NC matrix. Compared with NC,DIANP has a better plasticizing quality. The microscopic structures of the two blend systems above are in good agreement with the mesoscopic dynamics simulations results. Besides, the theoretical results of solubility parameters reveal that DIANP and NG have similar intermolecular force, whereas NG has almost the same type of intermolecular force with NC.",

keywords = "1,5-diazido-3-nitrazapentane (DIANP), Mesoscopic dynamic, Molecular dynamics, Nitrocellulose (NC), Plastication",

author = "Qi, {Xiao Fei} and Yan, {Qi Long} and Meng Liu and Mi Hu",

year = "2016",

month = mar,

day = "25",

doi = "10.11943/j.issn.1006-9941.2016.03.010",

language = "英语",

volume = "24",

pages = "269--273",

journal = "Hanneng Cailiao/Chinese Journal of Energetic Materials",

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number = "3",

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T1 - Experiment and simulation on plastication of NC by DIANP

AU - Qi, Xiao Fei

AU - Yan, Qi Long

AU - Liu, Meng

AU - Hu, Mi

PY - 2016/3/25

Y1 - 2016/3/25

N2 - The rate and quality of plasticizing for 1,5-diazido-3-nitrazapentane (DIANP) and nitroglycerine (NG) on nitrocellulose (NC) were compared using dynamic rheology and scanning electron microscope technologies. The solubility parameters of DIANP, NG and NC, and diffusion coefficients of DIANP and NG in NC matrix were calculated by molecular dynamics simulations. Meanwhile, the mesoscopic structure of NC/DIANP and NC/NG blend systems were established by mesoscopic dynamics simulations. Results show that DIANP has a larger diffusion coefficient (2.24×10-10 m2·s-1) than that of NG (1.39×10-10 m2·s-1) in NC matrix. Compared with NC,DIANP has a better plasticizing quality. The microscopic structures of the two blend systems above are in good agreement with the mesoscopic dynamics simulations results. Besides, the theoretical results of solubility parameters reveal that DIANP and NG have similar intermolecular force, whereas NG has almost the same type of intermolecular force with NC.

AB - The rate and quality of plasticizing for 1,5-diazido-3-nitrazapentane (DIANP) and nitroglycerine (NG) on nitrocellulose (NC) were compared using dynamic rheology and scanning electron microscope technologies. The solubility parameters of DIANP, NG and NC, and diffusion coefficients of DIANP and NG in NC matrix were calculated by molecular dynamics simulations. Meanwhile, the mesoscopic structure of NC/DIANP and NC/NG blend systems were established by mesoscopic dynamics simulations. Results show that DIANP has a larger diffusion coefficient (2.24×10-10 m2·s-1) than that of NG (1.39×10-10 m2·s-1) in NC matrix. Compared with NC,DIANP has a better plasticizing quality. The microscopic structures of the two blend systems above are in good agreement with the mesoscopic dynamics simulations results. Besides, the theoretical results of solubility parameters reveal that DIANP and NG have similar intermolecular force, whereas NG has almost the same type of intermolecular force with NC.

KW - 1,5-diazido-3-nitrazapentane (DIANP)

KW - Mesoscopic dynamic

KW - Molecular dynamics

KW - Nitrocellulose (NC)

KW - Plastication

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DO - 10.11943/j.issn.1006-9941.2016.03.010

M3 - 文章

AN - SCOPUS:84964068314

SN - 1006-9941

VL - 24

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JO - Hanneng Cailiao/Chinese Journal of Energetic Materials

JF - Hanneng Cailiao/Chinese Journal of Energetic Materials

IS - 3

ER -

Experiment and simulation on plastication of NC by DIANP

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