Carbon capture and storage (CCS) is broadly recognised as having the potential to play a
key role in meeting climate change targets, delivering low carbon heat and power …

Literature data on the thermophysical properties of the Lennard-Jones fluid, which were
sampled with molecular dynamics and Monte Carlo simulations, were reviewed and …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

This paper reports the results of an investigation of industrial requirements for
thermodynamic and transport properties carried out during the years 2019–2020. It is a …

In this work, we present an open-source software package, referred to as FeOs─
Framework for Equations of State and Classical Density Functional Theory. FeOs is a …

The knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry.
Phase equilibria calculations of mixtures require activity coefficients. However, experimental …

A generalization of the recent version of the statistical associating fluid theory for variable
range Mie potentials [Lafitte et al, J. Chem. Phys. 139, 154504 (2013)] is formulated within …

This work reports pure component parameters for the PCP-SAFT equation of state for 1842
substances using a total of approximately 551 172 experimental data points for vapor …

Abstract The Lennard-Jones (LJ) potential is widely used for describing simple fluids; it is
also a point of departure for developing models of complex fluids. Thermodynamic …

Component density profiles at vapour–liquid interfaces of mixtures can exhibit a non-
monotonic behaviour with a maximum that can be many times larger than the densities in …