Abstract The Kirkwood-Buff (KB) theory provides a rigorous framework to predict
thermodynamic properties of isotropic liquids from the microscopic structure. Several …

The present text is planned as the theoretical part of a book in nanothermodynamics. The
book will have two parts; a theoretical part (the present document) and a part which …

It is known that thermodynamic properties of a system change upon confinement. To know
how, is important for modelling of porous media. We propose to use Hill's systematic …

Hydrogen oxidation kinetics in supercritical H 2 O/CO 2 mixtures is a fundamental topic in
supercritical water oxidation (SCWO) technology. A series of reactive molecular dynamics …

We study the adsorption of carbon dioxide at a graphite surface using the new Small System
Method, and find that for the temperature range between 300 K and 550 K most relevant for …

We present thermodynamic properties of the H 2 dissociation reaction by means of the Small
System Method (SSM) using Reactive Force Field (ReaxFF) simulations. Thermodynamic …

We report transport properties for the hydrogen dissociation reaction in a temperature
gradient, at conditions where reactants and product concentrations are significant (ca. 50 …

We study the dissociation of hydrogen from molecule to atoms and show how we can
compute thermodynamic and transport properties of both species in a mixture under non …

The aim of this thesis was to study the reaction 2H= H2 using the reactive interaction
potential ReaxFF. This was done by performing a thermodynamic study, using the ReaxFF …

When describing the thermodynamic properties of multicomponent mixtures, the
determination of partial molar quantities like the chemical potential is of great importance for …