Molecular dynamics simulation of interaction between binder and HMX affected by energetic plasticizers and neutral polymeric bonding agents

Zhen Fei Yu; Wei Shang Yao; Hui Min Tan; Guo Liang Cui

doi:10.15918/j.tbit1001-0645.2016.Suppl.1.010

Molecular dynamics simulation of interaction between binder and HMX affected by energetic plasticizers and neutral polymeric bonding agents

Zhen Fei Yu
, Wei Shang Yao
, Hui Min Tan
, Guo Liang Cui

School of Material Science and Engineering

Beijing Institute of Technology
China Aerospace Science and Technology Corporation

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

1 Citation (Scopus)

Abstract

Accelrys materials studio was used to simulate interaction between binder and HMX which was affected by energetic plasticizers and neutral polymeric bonding agents (NPBA). Micro-scale model of related binder-energetic plasticizer-NPBA-HMX was established according to examples in literature. Binding energy and radial distribution function (RDF) profile was calculated. It showed that energetic plasticizer weaken interactions between binder and HMX, while NPBA enhances the interaction so that its performance is better than nitrocellulose (NC). The simulation data are consistent with the reported experimental results of mechanical properties. This work can supply references for application of NPBA in high energy solid propellant.

Original language	English
Pages (from-to)	39-41
Number of pages	3
Journal	Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology
Volume	36
DOIs	https://doi.org/10.15918/j.tbit1001-0645.2016.Suppl.1.010
Publication status	Published - 1 Jun 2016

Keywords

Binder
Binding energy
Energetic plasticizer
Molecular dynamics simulation
Radial distribution function
Solid propellant

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10.15918/j.tbit1001-0645.2016.Suppl.1.010

Cite this

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title = "Molecular dynamics simulation of interaction between binder and HMX affected by energetic plasticizers and neutral polymeric bonding agents",

abstract = "Accelrys materials studio was used to simulate interaction between binder and HMX which was affected by energetic plasticizers and neutral polymeric bonding agents (NPBA). Micro-scale model of related binder-energetic plasticizer-NPBA-HMX was established according to examples in literature. Binding energy and radial distribution function (RDF) profile was calculated. It showed that energetic plasticizer weaken interactions between binder and HMX, while NPBA enhances the interaction so that its performance is better than nitrocellulose (NC). The simulation data are consistent with the reported experimental results of mechanical properties. This work can supply references for application of NPBA in high energy solid propellant.",

keywords = "Binder, Binding energy, Energetic plasticizer, Molecular dynamics simulation, Radial distribution function, Solid propellant",

author = "Yu, \{Zhen Fei\} and Yao, \{Wei Shang\} and Tan, \{Hui Min\} and Cui, \{Guo Liang\}",

year = "2016",

month = jun,

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doi = "10.15918/j.tbit1001-0645.2016.Suppl.1.010",

language = "English",

volume = "36",

pages = "39--41",

journal = "Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology",

issn = "1001-0645",

publisher = "Beijing Institute of Technology",

}

Molecular dynamics simulation of interaction between binder and HMX affected by energetic plasticizers and neutral polymeric bonding agents. / Yu, Zhen Fei; Yao, Wei Shang; Tan, Hui Min et al.
In: Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology, Vol. 36, 01.06.2016, p. 39-41.

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

TY - JOUR

T1 - Molecular dynamics simulation of interaction between binder and HMX affected by energetic plasticizers and neutral polymeric bonding agents

AU - Yu, Zhen Fei

AU - Yao, Wei Shang

AU - Tan, Hui Min

AU - Cui, Guo Liang

PY - 2016/6/1

Y1 - 2016/6/1

N2 - Accelrys materials studio was used to simulate interaction between binder and HMX which was affected by energetic plasticizers and neutral polymeric bonding agents (NPBA). Micro-scale model of related binder-energetic plasticizer-NPBA-HMX was established according to examples in literature. Binding energy and radial distribution function (RDF) profile was calculated. It showed that energetic plasticizer weaken interactions between binder and HMX, while NPBA enhances the interaction so that its performance is better than nitrocellulose (NC). The simulation data are consistent with the reported experimental results of mechanical properties. This work can supply references for application of NPBA in high energy solid propellant.

AB - Accelrys materials studio was used to simulate interaction between binder and HMX which was affected by energetic plasticizers and neutral polymeric bonding agents (NPBA). Micro-scale model of related binder-energetic plasticizer-NPBA-HMX was established according to examples in literature. Binding energy and radial distribution function (RDF) profile was calculated. It showed that energetic plasticizer weaken interactions between binder and HMX, while NPBA enhances the interaction so that its performance is better than nitrocellulose (NC). The simulation data are consistent with the reported experimental results of mechanical properties. This work can supply references for application of NPBA in high energy solid propellant.

KW - Binder

KW - Binding energy

KW - Energetic plasticizer

KW - Molecular dynamics simulation

KW - Radial distribution function

KW - Solid propellant

UR - https://www.scopus.com/pages/publications/84992186912

U2 - 10.15918/j.tbit1001-0645.2016.Suppl.1.010

DO - 10.15918/j.tbit1001-0645.2016.Suppl.1.010

M3 - Article

AN - SCOPUS:84992186912

SN - 1001-0645

VL - 36

SP - 39

EP - 41

JO - Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology

JF - Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology

ER -

Molecular dynamics simulation of interaction between binder and HMX affected by energetic plasticizers and neutral polymeric bonding agents

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Keywords

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