Molecular dynamic investigations of aluminum nanoparticles coated by the mixtures of ethanol and diethyl ether with diff
- PDF / 2,831,353 Bytes
- 14 Pages / 547.087 x 737.008 pts Page_size
- 53 Downloads / 170 Views
RESEARCH PAPER
Molecular dynamic investigations of aluminum nanoparticles coated by the mixtures of ethanol and diethyl ether with different molecular proportions Pingan Liu & Penghua Sui & Zhichao Feng & Song Gao & Naimeng Song & Ruochen Sun
Received: 9 April 2020 / Accepted: 4 August 2020 # Springer Nature B.V. 2020
Abstract Aluminum nanoparticles (ANPs) are considered energetic, economical, and eco-friendly additives. In this investigation, advanced ReaxFF molecular dynamics (MD) simulation has been used to discover the mechanism of coating ether and ethanol molecules on ANPs. Those MD results generally reveal the dynamics process of ethanol and ether adsorption. It is found that the adsorption of ethanol and ether molecules is not a physical adsorption process only. Newly generated aluminum-oxygen bonds are formed between oxygen atoms and aluminum atoms. Those oxygen atoms come from both ethanol and ether molecules. Moreover, ethanol and ether molecules generate ethyl and new ethanol molecules during the adsorption process. The radial distribution function curves and adsorption curves are used to describe the adsorption process. The results show that the adsorption amount of ethanol molecule is significantly higher than that of the ether molecule. It is observed that the outermost aluminum atoms form an P. Liu : P. Sui : N. Song (*) : R. Sun (*) College of Aerospace and Civil Engineering, Harbin Engineering University, Nangang District, Harbin City, Heilongjiang Province, China e-mail: [email protected] e-mail: [email protected] P. Liu Key Laboratory of Dual Dielectric Power Technology, Hebei Hanguang Industry Co., Ltd., Handan City, Hebei Province, China Z. Feng : S. Gao Hua An Industry Group Co., Ltd, Nianzishan District, Qiqihar City, Heilongjiang Province, China
organic-provided alumina layer, the inside of ANPs is active aluminum atoms, and the outside is the organic coating layer. Heating could eliminate the hydrogenbonding between solution molecules. High pressure and high temperature destroy the external structure of aluminum particles, which makes atoms migrate to the interior of aluminum particles. Finally, the oxidation resistance test shows that at 300 K, the organic coating layer can maintain good stability and oxidation resistance. Keywords Molecular dynamic simulation . Aluminum . Nanoparticle . Coating . Energetic additives
Introduction Metal particles have been well applied as high energy carrier materials, due to good chemical stability and physical density (Sundaram et al. 2017). Compared with other metal materials, aluminum sources are abundant in nature. As a typical metal fuel, the energy density of aluminum is high, and its combustion products are nontoxic (Ab Wahid and Ali 2010; DeLuca 2018). Therefore, micro-sized aluminum particles have been widely used as additives in solid propellants (Marion et al. 1996). However, there are still such defects caused by the size limitation. In contrast to those large particles, ANPs have better reactivity, lower melting temperatures, a
Data Loading...
