In this work, an experimental and computational study on the properties and molecular-level liquid structure of gamma-butyrolactone and gamma-valerolactone is reported. These fluids are selected because of their possible use as alternative green solvents considering their favorable environmental and toxicological profiles. The experimental study was carried out measuring a selected collection o...

While the design of products and processes involving ionic liquids (ILs) requires knowledge of the thermophysical properties for these compounds, the massive number of possible distinct ILs precludes their detailed experimental characterization. To overcome this limitation, chemists and engineers must rely on predictive models that are able to generate reliable values for these properties, from...

Fe-Cr alloys can potentially replace carcinogenic Co as the binder system in WC-hardmetals. Furthermore, they may be used in emerging applications such as nuclear fusion reactor shielding, where use of Co is forbidden due to the formation of hazardous activated species. In such applications, a good understanding of thermophysical properties is critical to predicting high temperature performance...

This work involves the determination of transport coefficients and equation of state of supercritical fluids by molecular dynamics (MD) simulations on parallel computers using the Green-Kubo formulae and the virial equation of state, respectively. The MD program uses an effective Lennard-Jones potential, linked cell lists for efficient sorting of molecules, periodic boundary conditions, and a m...

Porous wicks for use in a loop heat pipe were sintered from copper and Monel powder. These wicks were characterized in terms of their shrinkage, porosity, thermal conductivity, liquid permeability and maximum capillary pressure. The effect of fabrication parameters (particle size and sintering conditions) on these properties was studied. Shrinkage was found to increase with increasing sintering...

In this work, molecular dynamics (MD) simulation based on the environment-dependent interatomic potential is carried out to explore the structure, atomic energy distribution, and thermophysical properties of single-wall Si nanotubes (SWSNTs). The unique structure of SWSNTs leads to a wider range energy distribution than crystal Si (c-Si), and results in a bond order in the range of 4.8~5. The t...

Potential applications of ILs require the knowledge of the physicochemical properties of ionic liquid (IL) mixtures. In this work, a series of semi-empirical models were developed to predict the density, surface tension, heat capacity and thermal conductivity of IL mixtures. Each semi-empirical model only contains one new characteristic parameter, which can be determined using one experimental ...

Using molecular dynamics, the thermophysical properties of the (U x ,Th1-x )O2 system have been investigated between 300 and 3600 K. The thermal dependence of lattice parameter, linear thermal expansion coefficient, enthalpy and specific heat at constant pressure is explained in terms of defect formation and diffusivity on the oxygen sublattice. Vegard's law is approximately observed for solid ...

Context. The Yarkovsky (orbital drift) and YORP (spin state change) effects play important roles in the dynamical and physical evolution of asteroids. Thermophysical modelling of these observed effects, and of thermal-infrared observations, allows a detailed physical characterisation of an individual asteroid to be performed. Aims. We perform a detailed physical characterisation of near-Earth a...

The reduction of nanodevices has given recent attention to nanoporous materials due to their structure and geometry. However, the thermophysical properties of these materials are relatively unknown. In this article, an expression for thermal conductivity of nanoporous structures is derived based on the assumption that the finite size of the ligaments leads to electron-ligament wall scattering. ...