skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Understanding nanofluid stability through molecular simulation

Abstract

We performed molecular dynamics simulations to study solvation of a nanoparticle and nanoparticle-nanoparticle interactions in an n-hexane solution. Structural signatures are barely observed between the nanoparticle and n-hexane molecules because of weak binding and steric effects. The dynamic properties of the n-hexane molecule, on the other hand, are significantly influenced by the solvated nanoparticle. The diffusion of n-hexane molecules inside the nanoparticle is significantly decreased mainly because of the loss of dimensions of translation. Because one translational degree of freedom is lost by colliding with the wall of nanoparticle, the n-hexane molecules outside the nanoparticle diffuse 30% slower than the molecules in pure solution. The computed free energy profiles illustrate that the arrangement of the nanoparticles in bulk n-hexane solution are dependent on the orientation and functional group. We found that the n-hexane solvent exerts some effects on the interactions between the solvated nanoparticles. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences and by the Office of Energy Efficiency and Renewable Energy, Geothermal Technologies Program. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1057345
Report Number(s):
PNNL-SA-84205
KC0301020; AA7020000
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Chemical Physics Letters, 551:115-120
Additional Journal Information:
Journal Name: Chemical Physics Letters, 551:115-120
Country of Publication:
United States
Language:
English

Citation Formats

Dang, Liem X., Annapureddy, Harsha V., Sun, Xiuquan, Thallapally, Praveen K., and McGrail, B. Peter. Understanding nanofluid stability through molecular simulation. United States: N. p., 2012. Web. doi:10.1016/j.cplett.2012.09.025.
Dang, Liem X., Annapureddy, Harsha V., Sun, Xiuquan, Thallapally, Praveen K., & McGrail, B. Peter. Understanding nanofluid stability through molecular simulation. United States. doi:10.1016/j.cplett.2012.09.025.
Dang, Liem X., Annapureddy, Harsha V., Sun, Xiuquan, Thallapally, Praveen K., and McGrail, B. Peter. Thu . "Understanding nanofluid stability through molecular simulation". United States. doi:10.1016/j.cplett.2012.09.025.
@article{osti_1057345,
title = {Understanding nanofluid stability through molecular simulation},
author = {Dang, Liem X. and Annapureddy, Harsha V. and Sun, Xiuquan and Thallapally, Praveen K. and McGrail, B. Peter},
abstractNote = {We performed molecular dynamics simulations to study solvation of a nanoparticle and nanoparticle-nanoparticle interactions in an n-hexane solution. Structural signatures are barely observed between the nanoparticle and n-hexane molecules because of weak binding and steric effects. The dynamic properties of the n-hexane molecule, on the other hand, are significantly influenced by the solvated nanoparticle. The diffusion of n-hexane molecules inside the nanoparticle is significantly decreased mainly because of the loss of dimensions of translation. Because one translational degree of freedom is lost by colliding with the wall of nanoparticle, the n-hexane molecules outside the nanoparticle diffuse 30% slower than the molecules in pure solution. The computed free energy profiles illustrate that the arrangement of the nanoparticles in bulk n-hexane solution are dependent on the orientation and functional group. We found that the n-hexane solvent exerts some effects on the interactions between the solvated nanoparticles. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences and by the Office of Energy Efficiency and Renewable Energy, Geothermal Technologies Program. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.},
doi = {10.1016/j.cplett.2012.09.025},
journal = {Chemical Physics Letters, 551:115-120},
number = ,
volume = ,
place = {United States},
year = {2012},
month = {11}
}