The ageing behaviour of dense suspensions or pastes at rest is almost exclusively attributed
to structural dynamics. Here, we identify another ageing process, contact-controlled ageing …

In this study, we conduct a full thermodynamic analysis of polyethylene oxide/polyethylene
oligomeric blends, building on the methodology introduced by Petris et al.[J. Phys. Chem. B …

Molecular dynamics (MD) simulation is an important tool for predicting thermo-mechanical
properties of polymer resins at the nanometer length scale, which is particularly important for …

Finite-size effects arise when a sample of particles is not sufficient to provide a statistically
satisfactory description of the bulk environment of a physical system. As a consequence, a …

A stringent test of the accuracy of empirical force fields is reproducing the phase diagram of
bulk phases and mixtures. Exploring the phase diagram of mixtures requires the detection of …

This book grew out of an idea to study properties of small subsystems of a large reservoir.
Observations were at the time not explainable with standard thermodynamics. But the theory …

We present a new method for computing chemical potential differences of macroscopic
systems by sampling fluctuations in small systems. The small system method, presented by …

Kirkwood–Buff integrals (KBIs) connect the microscopic structure and thermodynamic
properties of liquid solutions. KBIs are defined in the grand canonical ensemble and …

The chemical potential of a component in a solution is defined as the free energy change as
the amount of that component changes. Computing this fundamental thermodynamic …

Kirkwood-Buff integration (KBI) is implemented into the massively-parallel molecular
simulation tool ms 2 and assessed by molecular dynamics simulations of binary liquid …