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dc.contributor.authorLoya, Adil
dc.contributor.authorStair, Jacqueline L.
dc.contributor.authorJafri, Ali R.
dc.contributor.authorYang, Ke
dc.contributor.authorRen, Guogang
dc.identifier.citationLoya , A , Stair , J L , Jafri , A R , Yang , K & Ren , G 2015 , ' A molecular dynamic investigation of viscosity and diffusion coefficient of nanoclusters in hydrocarbon fluids ' , Computational Materials Science , vol. 99 , pp. 242-246 .
dc.identifier.otherPURE: 8048197
dc.identifier.otherPURE UUID: 2875b369-3e85-496c-a150-f1f0cb8a2c89
dc.identifier.otherRIS: urn:B2741A56EE5A68D132FC6BC3701241C9
dc.identifier.otherScopus: 84921329916
dc.descriptionDate of Acceptance: 23/11/2014
dc.description.abstractStraight 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 m2/s rate of diffusionen
dc.relation.ispartofComputational Materials Science
dc.subjectDiffusion coefficient
dc.subjectMolecular dynamics
dc.titleA molecular dynamic investigation of viscosity and diffusion coefficient of nanoclusters in hydrocarbon fluidsen
dc.contributor.institutionSchool of Engineering and Technology
dc.contributor.institutionScience & Technology Research Institute
dc.contributor.institutionCentre for Engineering Research
dc.contributor.institutionMaterials and Structures
dc.contributor.institutionDepartment of Pharmacy
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionHealth & Human Sciences Research Institute
dc.contributor.institutionCentre for Clinical Practice, Safe Medicines and Drug Misuse Research
dc.contributor.institutionMedicinal and Analytical Chemistry
dc.contributor.institutionPrescription and Illicit Drug Misuse
dc.contributor.institutionCentre for Research into Topical Drug Delivery and Toxicology
dc.contributor.institutionCentre for Hazard Detection and Protection Research
dc.description.statusPeer reviewed
dc.relation.schoolSchool of Engineering and Technology
dc.relation.schoolSchool of Life and Medical Sciences
rioxxterms.typeJournal Article/Review

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