A Molecular Dynamics Simulation for Thermal Conductivity Evaluation of Carbon Nanotube-Water Nanofluids

Abstract

A nanofluid model is simulated by molecular dynamics (MD) approach. The simulated nanofluid has been a dispersion of single walled carbon nanotubes (CNT) in liquid water. Intermolecular force in liquid water has been determined using TIP4P model, and, interatomic force due to carbon nanotube has been calculated by the simplified form of Brenner's potential. However, interaction between molecules of water and atoms of carbon nanotube is modeled by Lennard-Jones potential. The Green–Kubo method is employed to predict the effective thermal conductivity of the nanofluid, and, effect of temperature is sought. The obtained results are checked against experimental data, and, good agreement between them is observed.

New findings on the influence of carbon surface curvature on energetics of benzene adsorption from aqueous solutions

“…2 and 3) can be done by considering the presence of water. The study of Walther et al [30] and also of other authors [31,32] revealed the properties of water at the vicinity of closed carbon nanotubes. Water molecules, being located are at the distance 0.32 nm from nanotubes, have (in the first layer) two times larger density than bulk water, and are oriented with hydrogen atoms closer to nanotube than oxygen.…”

Molecular Dynamics Simulations of Sessile and Pendant Droplets Shape on Inclined and Curved Surfaces

“…Evaluation of the cohesive forces acting among the particles is conducted using molecular dynamics theory [28]. Description of this scheme is explained in the Appendix.…”

“…The integration of this equation with respect to time gives the velocity vector of the particle, and a subsequent integration determines the position vector of the particle at the end of the time step. If one chooses the leapfrog method well described in [28] to carry out the numerical integrations of the equation of motion, velocity and position vectors will be respectively computed as follows:…”

Particle-shape-, temperature-, and concentration-dependent thermal conductivity and viscosity of nanofluids

“…The dimensionless shape factor n is defined in Eq. (10). Then, one of the dimensionless groups can be considered as a function of the other groups as follows:…”

“…Therefore, they could be used in different industrial applications, such as nanoelectromechanical system technology [6], automobiles [7], solar application [8], and biomedical applications [9]. Thermophysical properties, such as thermal conductivity and viscosity, serve as the most significant characteristics of materials in thermal studies [10]. Hence, accurate prediction and characterization of thermophysical properties play a critical role in the functionality of nanofluids in different applications.…”