Miscibility, Glass Transition Temperature and Mechanical Properties of NC/DBP Binary Systems by Molecular Dynamics

Guanchao Lan; Shaohua Jin; Jing Li; Junying Wang; Zhiyan Lu; Nana Wu; Lijie Li; Dongxu Wang

doi:10.1002/prep.201700290

Miscibility, Glass Transition Temperature and Mechanical Properties of NC/DBP Binary Systems by Molecular Dynamics

Guanchao Lan, Shaohua Jin, Jing Li, Junying Wang, Zhiyan Lu, Nana Wu, Lijie Li^*, Dongxu Wang

^*Corresponding author for this work

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

4 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations were performed to research the miscibility, glass transition temperature (T_g) and mechanical properties of nitrocellulose/dibutyl phthalate (NC/DBP) binary systems. The solubility parameters (δ) of NC and DBP were calculated to predict the miscibility. NC and DBP are miscible as a result of a small Δδ (<2.0 MPa^0.5) between the two components. The free volumes (V_F) and density (ρ) of NC/DBP system were simulated to study the T_g. It is found that the V_F and ρ of NC/DBP changes regularly with the increase of DBP mass fraction and the transition occurs at the turning point. The simulation results demonstrate that DBP makes significant contribution to the reduction of the T_g of NC. Additionally, the mechanical properties of NC/DBP systems including Young's moduli (E), Bulk moduli (K), Shear moduli (G) and Poisson's ratio (v) were calculated. The results reveal that with the increase of DBP mass fraction the ductility of NC/DBP improves while the brittleness decreases. Overall, a new and systematical method is proposed to study the miscibility, T_g and mechanical properties of polymers.

Original language	English
Pages (from-to)	559-567
Number of pages	9
Journal	Propellants, Explosives, Pyrotechnics
Volume	43
Issue number	6
DOIs	https://doi.org/10.1002/prep.201700290
Publication status	Published - Jun 2018

Keywords

MD simulation
NC/DBP
T
mechanical properties
miscibility

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10.1002/prep.201700290

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title = "Miscibility, Glass Transition Temperature and Mechanical Properties of NC/DBP Binary Systems by Molecular Dynamics",

abstract = "Molecular dynamics (MD) simulations were performed to research the miscibility, glass transition temperature (Tg) and mechanical properties of nitrocellulose/dibutyl phthalate (NC/DBP) binary systems. The solubility parameters (δ) of NC and DBP were calculated to predict the miscibility. NC and DBP are miscible as a result of a small Δδ (<2.0 MPa0.5) between the two components. The free volumes (VF) and density (ρ) of NC/DBP system were simulated to study the Tg. It is found that the VF and ρ of NC/DBP changes regularly with the increase of DBP mass fraction and the transition occurs at the turning point. The simulation results demonstrate that DBP makes significant contribution to the reduction of the Tg of NC. Additionally, the mechanical properties of NC/DBP systems including Young's moduli (E), Bulk moduli (K), Shear moduli (G) and Poisson's ratio (v) were calculated. The results reveal that with the increase of DBP mass fraction the ductility of NC/DBP improves while the brittleness decreases. Overall, a new and systematical method is proposed to study the miscibility, Tg and mechanical properties of polymers.",

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author = "Guanchao Lan and Shaohua Jin and Jing Li and Junying Wang and Zhiyan Lu and Nana Wu and Lijie Li and Dongxu Wang",

note = "Publisher Copyright: {\textcopyright} 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim",

year = "2018",

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AU - Lan, Guanchao

AU - Jin, Shaohua

AU - Li, Jing

AU - Wang, Junying

AU - Lu, Zhiyan

AU - Wu, Nana

AU - Li, Lijie

AU - Wang, Dongxu

PY - 2018/6

Y1 - 2018/6

N2 - Molecular dynamics (MD) simulations were performed to research the miscibility, glass transition temperature (Tg) and mechanical properties of nitrocellulose/dibutyl phthalate (NC/DBP) binary systems. The solubility parameters (δ) of NC and DBP were calculated to predict the miscibility. NC and DBP are miscible as a result of a small Δδ (<2.0 MPa0.5) between the two components. The free volumes (VF) and density (ρ) of NC/DBP system were simulated to study the Tg. It is found that the VF and ρ of NC/DBP changes regularly with the increase of DBP mass fraction and the transition occurs at the turning point. The simulation results demonstrate that DBP makes significant contribution to the reduction of the Tg of NC. Additionally, the mechanical properties of NC/DBP systems including Young's moduli (E), Bulk moduli (K), Shear moduli (G) and Poisson's ratio (v) were calculated. The results reveal that with the increase of DBP mass fraction the ductility of NC/DBP improves while the brittleness decreases. Overall, a new and systematical method is proposed to study the miscibility, Tg and mechanical properties of polymers.

AB - Molecular dynamics (MD) simulations were performed to research the miscibility, glass transition temperature (Tg) and mechanical properties of nitrocellulose/dibutyl phthalate (NC/DBP) binary systems. The solubility parameters (δ) of NC and DBP were calculated to predict the miscibility. NC and DBP are miscible as a result of a small Δδ (<2.0 MPa0.5) between the two components. The free volumes (VF) and density (ρ) of NC/DBP system were simulated to study the Tg. It is found that the VF and ρ of NC/DBP changes regularly with the increase of DBP mass fraction and the transition occurs at the turning point. The simulation results demonstrate that DBP makes significant contribution to the reduction of the Tg of NC. Additionally, the mechanical properties of NC/DBP systems including Young's moduli (E), Bulk moduli (K), Shear moduli (G) and Poisson's ratio (v) were calculated. The results reveal that with the increase of DBP mass fraction the ductility of NC/DBP improves while the brittleness decreases. Overall, a new and systematical method is proposed to study the miscibility, Tg and mechanical properties of polymers.

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KW - miscibility

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Miscibility, Glass Transition Temperature and Mechanical Properties of NC/DBP Binary Systems by Molecular Dynamics

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