Molecular simulation on structure and solubility parameter of azidodeoxycellulose

Rui Huang; Wei Shang Yao; Hui Min Tan

Molecular simulation on structure and solubility parameter of azidodeoxycellulose

Rui Huang^*, Wei Shang Yao, Hui Min Tan

^*Corresponding author for this work

School of Material Science and Engineering

Beijing Institute of Technology

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

8 Citations (Scopus)

Abstract

To investigate the structure of azidodeoxycellulose (AC) and the miscibility of AC with plasticizers, structure and solubility parameters were simulated by molecular mechanics (MM) method and molecular dynamics (MD) method with COMPASS force filed. Results show that the excellent agreement is obtained between the simulated and experimental data for vibrational frequencies and X-ray diffraction (XRD) spectra; the simulation value of solubility parameter for AC is 20.86 (J·cm^-3)^1/2 at 298 K. The predicted order of miscibility of AC with plasticizers is: triethylence glycol dinitrate (TEGDN) > diethylence glycol dinitrate (DEGDN) ≈ acetone > nitroglycerin (NG) > 1, 2, 4-butanetriol trinitrate (BTTN).

Original language	English
Pages (from-to)	446-449
Number of pages	4
Journal	Hanneng Cailiao/Chinese Journal of Energetic Materials
Volume	16
Issue number	4
Publication status	Published - Aug 2008

Keywords

Azidodeoxycellulose
Miscibility
Molecular dynamics
Molecular mechanics
Polymer chemistry
Solubility parameter

Cite this

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title = "Molecular simulation on structure and solubility parameter of azidodeoxycellulose",

abstract = "To investigate the structure of azidodeoxycellulose (AC) and the miscibility of AC with plasticizers, structure and solubility parameters were simulated by molecular mechanics (MM) method and molecular dynamics (MD) method with COMPASS force filed. Results show that the excellent agreement is obtained between the simulated and experimental data for vibrational frequencies and X-ray diffraction (XRD) spectra; the simulation value of solubility parameter for AC is 20.86 (J·cm-3)1/2 at 298 K. The predicted order of miscibility of AC with plasticizers is: triethylence glycol dinitrate (TEGDN) > diethylence glycol dinitrate (DEGDN) ≈ acetone > nitroglycerin (NG) > 1, 2, 4-butanetriol trinitrate (BTTN).",

keywords = "Azidodeoxycellulose, Miscibility, Molecular dynamics, Molecular mechanics, Polymer chemistry, Solubility parameter",

author = "Rui Huang and Yao, {Wei Shang} and Tan, {Hui Min}",

year = "2008",

month = aug,

language = "English",

volume = "16",

pages = "446--449",

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

issn = "1006-9941",

publisher = "Institute of Chemical Materials, China Academy of Engineering Physics",

number = "4",

}

TY - JOUR

T1 - Molecular simulation on structure and solubility parameter of azidodeoxycellulose

AU - Huang, Rui

AU - Yao, Wei Shang

AU - Tan, Hui Min

PY - 2008/8

Y1 - 2008/8

N2 - To investigate the structure of azidodeoxycellulose (AC) and the miscibility of AC with plasticizers, structure and solubility parameters were simulated by molecular mechanics (MM) method and molecular dynamics (MD) method with COMPASS force filed. Results show that the excellent agreement is obtained between the simulated and experimental data for vibrational frequencies and X-ray diffraction (XRD) spectra; the simulation value of solubility parameter for AC is 20.86 (J·cm-3)1/2 at 298 K. The predicted order of miscibility of AC with plasticizers is: triethylence glycol dinitrate (TEGDN) > diethylence glycol dinitrate (DEGDN) ≈ acetone > nitroglycerin (NG) > 1, 2, 4-butanetriol trinitrate (BTTN).

AB - To investigate the structure of azidodeoxycellulose (AC) and the miscibility of AC with plasticizers, structure and solubility parameters were simulated by molecular mechanics (MM) method and molecular dynamics (MD) method with COMPASS force filed. Results show that the excellent agreement is obtained between the simulated and experimental data for vibrational frequencies and X-ray diffraction (XRD) spectra; the simulation value of solubility parameter for AC is 20.86 (J·cm-3)1/2 at 298 K. The predicted order of miscibility of AC with plasticizers is: triethylence glycol dinitrate (TEGDN) > diethylence glycol dinitrate (DEGDN) ≈ acetone > nitroglycerin (NG) > 1, 2, 4-butanetriol trinitrate (BTTN).

KW - Azidodeoxycellulose

KW - Miscibility

KW - Molecular dynamics

KW - Molecular mechanics

KW - Polymer chemistry

KW - Solubility parameter

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M3 - Article

AN - SCOPUS:53649100914

SN - 1006-9941

VL - 16

SP - 446

EP - 449

JO - Hanneng Cailiao/Chinese Journal of Energetic Materials

JF - Hanneng Cailiao/Chinese Journal of Energetic Materials

IS - 4

ER -

Molecular simulation on structure and solubility parameter of azidodeoxycellulose

Abstract

Keywords

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