“…Rudyak et al [484] also used the MD simulation by considering the particle radius and weight. Achhal and Jabraoui et al [485] used the Green-Kubo function to estimate the knf for Cu/Ar nanofluids. Javanmardi and Jafarpur [486] implemented MD method for SWCNT/water nanofluid, Mohebbi et al [487] also considered the same approach of MD techniques to evaluate the knf and obtained improved thermal conductivity.…”
“…Rudyak et al [484] also used the MD simulation by considering the particle radius and weight. Achhal and Jabraoui et al [485] used the Green-Kubo function to estimate the knf for Cu/Ar nanofluids. Javanmardi and Jafarpur [486] implemented MD method for SWCNT/water nanofluid, Mohebbi et al [487] also considered the same approach of MD techniques to evaluate the knf and obtained improved thermal conductivity.…”
“…The results (Table S3, ESI†) indicate that the κ for these models is in an acceptable margin compared to the experimental value of 0.132 W m −1 K −1 93 and compared with theoretical calculations. 94 Similar simulations were performed for infinite graphene of one, two and three layers. The results are presented in Fig.…”
Copper (Cu) nanofluids (NFs) have attracted attention due to their high thermal conductivity, which has conferred a wide variety of applications. However, their high reactivity favors oxidation, corrosion and aggregation,...
“…These results show a very good agreement between the two curves, with a difference of 2.2% between calculated and experimental values. This difference is partly due to the fact that calculation simulates a quench which is different from reality, where the speed is of the order of 1000 K/s at the surface between 1800 and 800 K, and where the heat evacuation, which depends on the thermal conductivity of the medium, takes place in a nonhomogeneous manner through the surface, rather than in the reagent volume. In this work, all structural analyses of simulated glasses were carried out using the OVITO package .…”
Brillouin
light scattering (BLS) spectroscopy and molecular dynamic
(MD) simulations allowed the identification of a relationship between
the elastic properties and the structure of K-containing glasses of
formula (K2O)
x
-(SiO2)1–x
, having different K2O concentrations. Excellent agreement was observed between experimental
data and simulations. The peculiar elastic properties observed for
these potassium silicate glasses have been extensively discussed in
terms of structural and energetic features of the materials. Elastic
properties were shown to be strongly dependent on the asymmetry of
potential energy in the K–BO interactions and the K–NBO
interactions. A low K2O content (below 10–15% K2O) appeared to be in favor of K+–BO interactions
and high asymmetry of potential energy, whereas a high K2O content (from 10 to 15% K2O) was in favor of K+–NBO interactions with lower asymmetry. Our results suggest
a possible explanation to the observed anomalous dependence of elastic
properties of potassium silicate glasses with K2O amount.
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