A molecular dynamic investigation of viscosity and diffusion coefficient of nanoclusters in hydrocarbon fluids

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	A molecular dynamic investigation of viscosity and diffusion coefficient of nanoclusters in hydrocarbon fluids
	A.; Stair Loya, J. L.; Jafri, A. R.; Yang, K.; Ren, G. G.
	2015
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	99 页码:242-246
摘要	Straight chain alkanes modified by metal oxide nanoclusters have gained wide recognition in applications in tribology, energy and thermal storage. This paper investigates the system's rheological properties and diffusion coefficient in a reflection of the nanocluster's nanofluidic dispersibility and stability in the domain of thermal and diffusive properties. A computational model working on CuO nanoclusters in an alkane (C20H44) fluidic system has been developed at an atomic-molecular level. The simulation results are used to assess the outcomes of the suspension's fluidic stability and thermal diffusive capabilities. A COMPASS force field was employed, and periodic boundary conditions were defined to address the molecular dynamic (MD) simulation results in the dispersion system. The MD viscosity quantification using stress autocorrelation function shows a monotonic decay for 303-323 K temperatures. These results of autocorrelation calculations were used for validating viscosity results obtained from MD simulation. The viscosity of the CuO-Alkane system was found out to be 1.613 mPa s at 303 K. The diffusion coefficients were also calculated for the CuO-Alkane system using mean square displacement and it was found that at 303 K this system gives 4.302 E-11 m(2)/s rate of diffusion. (C) 2014 Elsevier B.V. All rights reserved.
部门归属	[loya, adil ; jafri, ali r. ; ren, guogang] univ hertfordshire, sch engn & technol, hatfield al10 9ab, herts, england. [stair, jacqueline l.] univ hertfordshire, dept pharm, hatfield al10 9ab, herts, england. [yang, ke] acad sinica, inst met res, shenyang 110015, peoples r china. ; ren, gg (reprint author), univ hertfordshire, sch engn & technol, hatfield al10 9ab, herts, england.
关键词	Diffusion Coefficient Nano-fluids Molecular Dynamics Viscosity Lammps Self-diffusion Tribological Properties Heat-transfer Oil Nanoparticles Enhancement Simulations Nanofluids Mixtures Paraffin
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73879
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	A.,Stair Loya, J. L.,Jafri, A. R.,et al. A molecular dynamic investigation of viscosity and diffusion coefficient of nanoclusters in hydrocarbon fluids[J]. Computational Materials Science,2015,99:242-246.
APA	A.,Stair Loya, J. L.,Jafri, A. R.,Yang, K.,&Ren, G. G..(2015).A molecular dynamic investigation of viscosity and diffusion coefficient of nanoclusters in hydrocarbon fluids.Computational Materials Science,99,242-246.
MLA	A.,et al."A molecular dynamic investigation of viscosity and diffusion coefficient of nanoclusters in hydrocarbon fluids".Computational Materials Science 99(2015):242-246.