Molecular dynamic investigations of aluminum nanoparticles coated by the mixtures of ethanol and diethyl ether with different molecular proportions
Source abstract
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 organic-provided alumina layer, the inside of ANPs is active aluminum atoms, and the outside is the organic coating layer. Heating could eliminate the hydrogen-bonding 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.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Energetic Materials and Combustion · Thermal and Kinetic Analysis · Rocket and propulsion systems research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (35)
Show source-provided references
1. Ab Wahid M, Ali WKW (2010) Design and fabrication of a 200N thrust rocket motor based on NH(4)ClO(4) + Al + HTPB as solid propellant. In: Wahid MA, Sheriff JM, Sidik NAC, Samion S (eds) 10th Asian international conference on fluid machinery, vol 1225. AIP conference proceedings. Amer Inst Physics, Melville, pp. 1019–1026. doi:https://doi.org/10.1063/1.346484110.1063/1.3464841 ↗
2. Aktulga HM, Fogarty JC, Pandit SA, Grama AY (2012) Parallel reactive molecular dynamics: numerical methods and algorithmic techniques. Parallel Comput 38:245–259. https://doi.org/10.1016/j.parco.2011.08.00510.1016/j.parco.2011.08.005 ↗
3. Bouhemadou A, Khenata R, Chegaar M (2007a) Structural and elastic properties of Zr2AlX and Ti2AlX (X = C and N) under pressure effect. Eur Phys J B 56:209–215. https://doi.org/10.1140/epjb/e2007-00115-610.1140/epjb/e2007-00115-6 ↗
4. Bouhemadou A, Khenata R, Chegaar M, Maabed S (2007b) First-principles calculations of structural, elastic, electronic and optical properties of the antiperovskite AsNMg3. Phys Lett A 371:337–343. https://doi.org/10.1016/j.physleta.2007.06.03010.1016/j.physleta.2007.06.030 ↗
5. Chen JH, Long XH, Chen Y (2014) Comparison of multilayer water adsorption on the hydrophobic galena (PbS) and hydrophilic pyrite (FeS2) surfaces: a DFT study. J Phys Chem C 118:11657–11665. https://doi.org/10.1021/jp500047810.1021/jp5000478 ↗
6. Chung SW et al (2009) Capping and passivation of aluminum nanoparticles using alkyl-substituted epoxides. Langmuir 25:8883–8887. https://doi.org/10.1021/la901822h10.1021/la901822h ↗
7. Chung SW, Guliants EA, Bunker CE, Jelliss PA, Buckner SW (2011) Size-dependent nanoparticle reaction enthalpy: oxidation of aluminum nanoparticles. J Phys Chem Solids 72:719–724. https://doi.org/10.1016/j.jpcs.2011.02.02110.1016/j.jpcs.2011.02.021 ↗
8. Comyn J (1997) Handbook of organic solvent properties. Int J Adhesion Adhesives 17:177. https://doi.org/10.1016/S0143-7496(97)88687-310.1016/S0143-7496(97)88687-3 ↗
9. DeLuca LT (2018) Overview of Al-based nanoenergetic ingredients for solid rocket propulsion. Def Technol 14:357–365. https://doi.org/10.1016/j.dt.2018.06.00510.1016/j.dt.2018.06.005 ↗
10. Di Tommaso S, Rotureau P, Crescenzi O, Adamo C (2011) Oxidation mechanism of diethyl ether: a complex process for a simple molecule. Phys Chem Chem Phys 13:14636–14645. https://doi.org/10.1039/c1cp21357a10.1039/c1cp21357a ↗
11. Ding A, Hao J, Dong X, Huang J, Qian K, Ji S, Zhang Y, Li M (2017) Production, characterization, and flowability of assemblies consisting of highly active aluminum nanoparticles. J Propuls Power 33:1164–1169. https://doi.org/10.2514/1.B3626310.2514/1.B36263 ↗
12. Dreizin EL (2009) Metal-based reactive nanomaterials. Prog Energy Combust Sci 35:141–167. https://doi.org/10.1016/j.pecs.2008.09.00110.1016/j.pecs.2008.09.001 ↗
13. Foley TJ, Johnson CE, Higa KT (2005) Inhibition of oxide formation on aluminum nanoparticles by transition metal coating. Chem Mater 17:4086–4091. https://doi.org/10.1021/cm047931k10.1021/cm047931k ↗
14. Gan YA, Qiao L (2011) Combustion characteristics of fuel droplets with addition of nano and micron-sized aluminum particles. Combust Flame 158:354–368. https://doi.org/10.1016/j.combustflame.2010.09.00510.1016/j.combustflame.2010.09.005 ↗
15. Gromov A, Ilyin A, Forter-Barth U, Teipel U (2006) Characterization of aluminum powders: II. Aluminum nanopowders passivated by non-inert coatings. Propellants Explos Pyrotech 31:401–409. https://doi.org/10.1002/prep.20060005510.1002/prep.200600055 ↗
16. Hong S, van Duin ACT (2015) Molecular dynamics simulations of the oxidation of aluminum nanoparticles using the ReaxFF reactive force field. J Phys Chem C 119:17876–17886. https://doi.org/10.1021/acs.jpcc.5b0465010.1021/acs.jpcc.5b04650 ↗
17. Hong S, van Duin ACT (2016) Atomistic-scale analysis of carbon coating and its effect on the oxidation of aluminum nanoparticles by ReaxFF-molecular dynamics simulations. J Phys Chem C 120:9464–9474. https://doi.org/10.1021/acs.jpcc.6b0078610.1021/acs.jpcc.6b00786 ↗
18. Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph Model 14:33–38. https://doi.org/10.1016/0263-7855(96)00018-510.1016/0263-7855(96)00018-5 ↗
19. Kornherr A, Nauer GE, Sokol AA, French SA, Catlow CRA, Zifferer G (2006) Adsorption of organosilanes at a Zn-terminated ZnO (0001) surface: molecular dynamics study. Langmuir [1] 22:8036–8042. https://doi.org/10.1021/la060443210.1021/la0604432 ↗
20. Lin JC, Jehng WD, Lee SL (2003) Electroplating of copper onto a preanodized 7005Al/Al2O3(P) metal matrix composite. J Appl Electrochem 33:597–605. https://doi.org/10.1023/a:102493401486110.1023/a:1024934014861 ↗
21. Liu J, Liu P, Wang M (2018) Molecular dynamics simulations of aluminum nanoparticles adsorbed by ethanol molecules using the ReaxFF reactive force field. Comput Mater Sci 151:95–105. https://doi.org/10.1016/j.commatsci.2018.04.05410.1016/j.commatsci.2018.04.054 ↗
22. Liu PG, Sun RC, Qi H, Wang WC, Lv FW, Liu JP (2019) Molecular dynamic simulations of ether or ethanol coated aluminum nanoparticles for the application of hydrogenation: a comparison study. Mater Res Express 6:10. https://doi.org/10.1088/2053-1591/ab221f10.1088/2053-1591/ab221f ↗
23. Liu J, Liu P, Wang M, Wang W, Lv F, Sun R, Yang Y (2020) Combustion of Al nanoparticles coated with ethanol/ether molecules by non-equilibrium molecular dynamics simulations. Mater Today Commun 22:2352–4928. https://doi.org/10.1016/j.mtcomm.2019.10081910.1016/j.mtcomm.2019.100819 ↗
24. Marion M, Chauveau C, GöKalp I (1996) Studies on the ignition and burning of levitated aluminum particles∗. Combust Sci Technol 115:369–390. https://doi.org/10.1080/0010220960893553710.1080/00102209608935537 ↗
25. Martinez L, Andrade R, Birgin EG, Martinez JM (2009) PACKMOL: a package for building initial configurations for molecular dynamics simulations. J Comput Chem 30:2157–2164. https://doi.org/10.1002/jcc.2122410.1002/jcc.21224 ↗
26. Sangeetha S, Kalaignan GP (2015) Tribological and electrochemical corrosion behavior of Ni-W/BN (hexagonal) nano-composite coatings. Ceram Int 41:10415–10424. https://doi.org/10.1016/j.ceramint.2015.04.08910.1016/j.ceramint.2015.04.089 ↗
27. Senftle TP et al (2016) The ReaxFF reactive force-field: development, applications and future directions. Npj Comput Mater 2:14. https://doi.org/10.1038/npjcompumats.2015.1110.1038/npjcompumats.2015.11 ↗
28. Stukowski A (2010) Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool Model Simul Mater Sci Eng 18:7 doi:https://doi.org/10.1088/0965-0393/18/1/01501210.1088/0965-0393/18/1/015012 ↗
29. Sun R, Liu P, Qi H, Liu J, Ding T (2019) Molecular dynamic simulations of ether-coated aluminum nano-particles as a novel hydrogen source. J Nanopart Res 21:15. https://doi.org/10.1007/s11051-019-4513-610.1007/s11051-019-4513-6 ↗
30. Sundaram DS, Yang V, Zarko VE (2015) Combustion of nano aluminum particles (Review). Combust Explos 51:173–196. https://doi.org/10.1134/s001050821502004510.1134/s0010508215020045 ↗
31. Sundaram D, Yang V, Yetter RA (2017) Metal-based nanoenergetic materials: synthesis, properties, and applications. Prog Energy Combust Sci 61:293–365. https://doi.org/10.1016/j.pecs.2017.02.00210.1016/j.pecs.2017.02.002 ↗
32. Tyagi H, Phelan PE, Prasher R, Peck R, Lee T, Pacheco JR, Arentzen P (2008) Increased hot-plate ignition probability for nanoparticle-laden diesel fuel. Nano Lett 8:1410–1416. https://doi.org/10.1021/nl080277d10.1021/nl080277d ↗
33. Yetter RA, Risha GA, Son SF (2009) Metal particle combustion and nanotechnology. Proc Combust Inst 32:1819–1838. https://doi.org/10.1016/j.proci.2008.08.01310.1016/j.proci.2008.08.013 ↗
34. Zha M, Lv X, Ma Z, Zhang L, Zhao F, Xu S, Xu H (2014) Effect of particle size on reactivity and combustion characteristics of aluminum nanoparticles. Combust Sci Technol 187:1036–1043. https://doi.org/10.1080/00102202.2014.100151010.1080/00102202.2014.1001510 ↗
35. Zhang YR, van Duin ACT, Luo KH (2018) Investigation of ethanol oxidation over aluminum nanoparticle using ReaxFF molecular dynamics simulation. Fuel 234:94–100. https://doi.org/10.1016/j.fuel.2018.06.11910.1016/j.fuel.2018.06.119 ↗