Nanofluids have been proposed as a route for surpassing the performance of currently available heat transfer liquids in the near future. In this study an equilibrium molecular dynamics simulation was used to model a nanofluid system. The thermal conductivity of the base fluid and nanofluid was computed using the Green-Kubo method for various volume fractions of nanoparticle loadings. This study showed the ability of molecular dynamics to predict the enhanced thermal conductivity of nanofluids. Through molecular dynamics calculation of mean square displacements for liquid phase in base fluid and for liquid and solid phases in nanofluid, this study tried to investigate the mechanisms involved in thermal transport of nanofluids at the atomic level. The result showed that the thermal transport enhancement of nanofluids was mostly due to the increased movement of liquid atoms in the presence of nanoparticle. Diffusion coefficients were also calculated for base fluid and nanofluids. Similarity of enhancement in thermal conductivity and diffusion coefficient for nanofluids indicates similar transport process for mass and heat.
The tensile strength of cement paste is one of the most important mechanical properties that influence shrinkage cracks in cementitious materials. Cement pastes that exhibit low tensile strength tend to exhibit greater shrinkage crack potential and reduced durability. Increasing the tensile strength in cement paste can minimize the shrinkage cracking potential. It is believed that the strength and cohesion of cement paste are controlled by the formation of calcium silicate hydrate (C-S-H) gel. To enhance macroscopic mechanical properties (tensile strength), it is necessary to understand the structure and behavior of C-S-H gel at the atomic level. Previously, molecular statics was used to determine minimal potential energy and the mechanical properties of crystalline C-S-H structures. From this study, a plausible atomic structure of C-S-H gel is proposed. This research effort builds on the aforementioned work by using molecular dynamics to derive tensile and compressive strengths of C-S-H structures from uniaxial stress–strain data. The results from the molecular dynamics simulations showed that the maximum strengths (i.e., compressive and tensile) for the proposed C-S-H structures are three orders of magnitude higher than the strength at the macrolevel. However, the tensile strength of the proposed C-S-H gel is 23% of the compressive strength. This research also concludes that electrostatic forces and bond forces in the silicate chains are the main contributors to cement strength at the atomic level and that breakage in silicate chains leads to low tensile strength in C-S-H gel.
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