Transport Properties of Fluids: Methodology and Force Field Improvement using Molecular Dynamics Simulations

Knowledge on transport properties of fluids is of great interest for process<br/>and product design development in the chemical, food, pharmaceutical, and<br/>biotechnological industry. In the past few decades, molecular simulation has<br/>become a powerful tool to calculate these properties. In this context, Molecular<br/>Dynamics (MD) is...

Performance assessment of cement-based materials blended with micronized sand: Microstructure, durability and sustainability

Concrete is one of the most important construction materials in the world. However, Portland cement which is one of the constituents of concrete is responsible for about 5-10% of global CO2 emission. From sustainability point of view, therefore, it is important to search for materials which can be used to reduce or to replace Portland cement in...

Guidelines for reporting of phase equilibrium measurements (IUPAC Recommendations 2012)

Recommendations are given for reporting in the primary scientific literature of measurements involving phase equilibrium. The focus is on documentation issues, and many of the recommendations may also be applied to the more general fields of thermodynamic and transport properties. The historical context of the work and specific plans for...

Nanofabrication of electrodes with sub-5 nm spacing for transport experiments on single molecules and metal clusters

Towards electrical transport on single molecules

Uniaxial model for a gas loaded variable conductance heat pipe

A new uniaxial model for a gas loaded variable conductance heat pipe (VCHP) is developed. This model takes into account the diffusion at the vapour-gas interface as well as the inertial effects of the moving vapour. Only steady-state conditions are considered. The generally accepted Edwards /Marcus model will be shown to be a first order...