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

^*此作品的通讯作者

材料学院

Beijing Institute of Technology

科研成果: 期刊稿件 › 文章 › 同行评审

8 引用（Scopus）

摘要

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).

源语言	英语
页（从-至）	446-449
页数	4
期刊	Hanneng Cailiao/Chinese Journal of Energetic Materials
卷	16
期	4
出版状态	已出版 - 8月 2008

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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",

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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

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