PMID- 30243253
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20200213
LR  - 20200213
IS  - 1873-3336 (Electronic)
IS  - 0304-3894 (Linking)
VI  - 362
DP  - 2019 Jan 15
TI  - Comparison of the structural and physical properties of nitrocellulose 
      plasticized by N-butyl-N-(2-nitroxy-ethyl) nitramine and nitroglycerin: 
      Computational simulation and experimental studies.
PG  - 303-310
LID - S0304-3894(18)30828-8 [pii]
LID - 10.1016/j.jhazmat.2018.09.033 [doi]
AB  - We performed experimental studies on the effects of N-butyl-N-(2-nitroxy-ethyl) 
      nitramine (Bu-NENA) and nitroglycerin (NG) on the plasticization of 
      nitrocellulose (NC). The tensile strength and elongation at break of NC/Bu-NENA 
      measured at -40  degrees C show increments of about 23% and 33% respectively, compared 
      with those of NC/NG, suggesting that Bu-NENA has a higher plasticizing efficiency 
      than NG. Scanning electron microscope (SEM) observation reveals that NC shows 
      better miscibility with Bu-NENA than NG, which was further evidenced by the 
      mesoscopic morphologies derived from mesodynamics simulations. Furthermore, 
      molecular dynamic simulations were conducted to explore the mechanical 
      strengthening mechanism of plasticizers. The simulation results such as free 
      volume (Vfree), binding energy (Ebind) and radial distribution function (RDF) 
      were obtained. NC/Bu-NENA shows a 28% improvement in Vfree compared to NC/NG, 
      suggesting that Bu-NENA molecules demonstrate higher mobility in NC matrix. The 
      larger Ebind of NC/Bu-NENA than NC/NG indicates the stronger interaction between 
      NC and Bu-NENA. Furthermore, g(r) values correlated to the atom pair interaction 
      determined from RDF curves reveal that NC/Bu-NENA shows higher intensities of 
      both hydrogen bond and van der waal force than those of NC/NG blend. These 
      computational and experimental studies reveal great potential in design and 
      fabricating low vulnerable insensitive propellants.
CI  - Copyright (c) 2018 Elsevier B.V. All rights reserved.
FAU - Qi, Xiaofei
AU  - Qi X
AD  - Xi'an Modern Chemistry Research Institute, Shaanxi, Xi'an, 710065, China; School 
      of Astronautics, Northwestern Polytechnical University, Xi'an, 710072, China.
FAU - Li, Hongyan
AU  - Li H
AD  - Xi'an Modern Chemistry Research Institute, Shaanxi, Xi'an, 710065, China.
FAU - Zhao, Yu
AU  - Zhao Y
AD  - Xi'an Modern Chemistry Research Institute, Shaanxi, Xi'an, 710065, China.
FAU - Yan, Ning
AU  - Yan N
AD  - Xi'an Modern Chemistry Research Institute, Shaanxi, Xi'an, 710065, China. 
      Electronic address: yanning_204@163.com.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20180912
PL  - Netherlands
TA  - J Hazard Mater
JT  - Journal of hazardous materials
JID - 9422688
SB  - IM
OTO - NOTNLM
OT  - Mesodynamics simulation
OT  - Molecular dynamic simulation
OT  - Plasticization mechanism
OT  - Propellant
EDAT- 2018/09/23 06:00
MHDA- 2018/09/23 06:01
CRDT- 2018/09/23 06:00
PHST- 2018/03/26 00:00 [received]
PHST- 2018/09/10 00:00 [revised]
PHST- 2018/09/11 00:00 [accepted]
PHST- 2018/09/23 06:00 [pubmed]
PHST- 2018/09/23 06:01 [medline]
PHST- 2018/09/23 06:00 [entrez]
AID - S0304-3894(18)30828-8 [pii]
AID - 10.1016/j.jhazmat.2018.09.033 [doi]
PST - ppublish
SO  - J Hazard Mater. 2019 Jan 15;362:303-310. doi: 10.1016/j.jhazmat.2018.09.033. Epub 
      2018 Sep 12.