The heat-transfer enhancement of nanofluids has made them attractive and the subject of
many theoretical and experimental researches over the last decade. Of the theoretical …

The objective of this chapter is to describe how equilibrium molecular dynamics simulations
(with the help of harmonic lattice dynamics calculations) can be used to predict phonon …

It has been widely recognized that the addition of nanoparticles to a base fluid can
significantly enhance the thermal conductivity of nanofluids. However, the underlying …

A microscopic understanding of fast ionic transport is fundamental to design novel solid-
state electrolytes. We address the role of correlations in these systems and study in detail …

The theory of transport phenomena in multicomponent electrolyte solutions is presented
here through the integration of continuum mechanics, electromagnetism, and …

More and more applications of hybrid nanofluids are emerging in various fields such as
energy engineering, chemical engineering, and automotive engineering. However, the …

We compare the molecular dynamics Green–Kubo and direct methods for calculating
thermal conductivity κ, using as a test case crystalline silicon at temperatures T in the range …

Current knowledge and understanding of phonon transport at interfaces are wholly based
on the phonon gas model (PGM). However, it is difficult to rationalize the usage of the PGM …

The behavior of lubricants at operational conditions, such as at high pressures, is a topic of
great industrial interest. In particular, viscosity and the viscosity-pressure relation are …

Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice
thermal conductivity in anharmonic or complex materials from first principles. In this work, we …