分子动力学
水溶液
韦尔莱积分法
燃烧
纳米颗粒
力场(虚构)
化学
大气温度范围
热力学
材料科学
化学工程
分析化学(期刊)
纳米技术
物理化学
计算化学
有机化学
物理
量子力学
工程类
作者
Navid Habibollahi,Aidy Ali,S. Mohammad Sajadi,Davood Toghraie,Sobhan Emami,Mustafa İnç
标识
DOI:10.1016/j.enganabound.2023.03.041
摘要
Today, combustion process (CP) has been used in multifarious industries such as electricity generation, transportation, and heating due to its high energy content. Due to importance of studying CP and good performance of Al-based atomic structures, and since effect of initial temperature in range of 1100 to 1500 K on CP of coated Al hydride nanoparticle (AHNP) has not been investigated, present study investigated CP of ethanol-coated AHNP in an oxygenated and aqueous environment using molecular dynamics (MD) simulation. This simulation done with LAMMPS software. The Verlet algorithm used to determination of physical quantities such as space and velocity. The system temperature adjusted with nose-Hoover thermostat. The potentials of Lennard-Jones (LJ) and reactive force-field (RexFF) used to quantify interactions. It is seen that after 1 ns (equilibration time), temperature of both simulated structures in aqueous and oxygenated environments approach 1000 K. The PE in both simulated atomic samples (in aqueous and oxygenated environments) reaches a certain value after 1 ns, indicating simulated samples’ physical equilibrium. By adding ethanol atomic coating, temperature, and PE changes reach numerical values of 1240 K and -558.33 eV, respectively; while the maximum temperature change in an aqueous and oxygenated environment reaches 1191.12 and 1246.89 K.
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