Molecular dynamics simulation on flows in nano-ribbed and nano-grooved channels

The behavior of the thermal conductivity near the melting temperature of copper nanoparticle

“…One of the most fascinating methods is the molecular dynamics (MD) simulation since it has been successfully employed in the past to predict solids, fluids and nanofluids thermal conductivity via Green-Kubo framework [28][29][30][42][43][44]. The thermal conductivity is defined as a linear coefficient relating the macroscopic heat current vector J !…”

“…to the temperature gradient (Fourier's law). In this work the thermal conductivity is calculated using the GreenKubo method [28][29][30][42][43][44] k ¼ 1…”

Mathematical Simulation of Nanofiltration Process: State of Art Review

“…The MD methods were supplemented by the application of the Maxwell-Stephan equation 32,119 , the Donnan equilibrium 94 , the Hagen-Poiseuille equation 128 , the relationships for the electric fields 129 , and the Navier-Stocks equation 128,130 . In addition to the above-mentioned study 120 , the potential of Lennard-Jones was considered by Sofos et al 131 It has been noted by the authors previously 7 that CBM methods are often used to account for the influence of membrane materials. In the considered period during the NF process simulation, in some works, several materials were investigated, including cellulose derivatives 122 , polybenzimidazole 124 , and novel materials such as graphene 120,125 , liquid crystals 126 , and the membranes from nanotubes 127 .…”

Machine Learning Techniques for Fluid Flows at the Nanoscale

“…From each of these sources, only values corresponding to similar simulation conditions were kept. Each number under the output properties denotes the number of The choice of these input parameters was made because relevant simulation evidence supports the assumption that they are significant in affecting most flow and transport properties in nanochannels [9,21,30,31]. With h, h l /h and h d /h being the geometrical characteristics of the channels, ε w /ε f affecting atomic interactions and F ext being the main factor defining the Reynolds number, we believe that we cover a wide range of simulation cases.…”

“…Apart from static properties, such as density, velocity or temperature distribution, the transport properties of fluids, e.g., the diffusion coefficient, shear viscosity and thermal conductivity, that control the rate of mass, momentum and heat transfer, are also affected in confined space [7][8][9]. Simulation of Poiseuille-like flows in nanochannels has been a popular choice among researchers to investigate fluid flows at the nanoscale, along with experiments, where possible [10].…”