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

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

Cross phenomena, representing responses of a system to external stimuli, are ubiquitous
from quantum to macro scales. The Onsager theorem is often used to describe them, stating …

Cassandra is an open source atomistic Monte Carlo software package that is effective in
simulating the thermodynamic properties of fluids and solids. The different features and …

Configurational-bias grand-canonical transition-matrix Monte Carlo simulations are
conducted to investigate various thermophysical properties, such as phase coexistence …

An application of the “top-down” concept for the development of accurate coarse-grained
intermolecular potentials of complex fluids is presented. With the more common “bottom-up” …

With the specter of accelerating climate change, securing access to potable water has
become a critical global challenge. Atmospheric water harvesting (AWH) through metal …

We present enhancements in Monte Carlo simulation speed and functionality within an open-
source code, gRASPA, which uses graphical processing units (GPUs) to achieve significant …

In the first paper of this series [C. Avendaño, T. Lafitte, A. Galindo, CS Adjiman, G. Jackson,
and EA Müller, J. Phys. Chem. B 2011, 115, 11154] we introduced the SAFT-γ force field …

We study the diffusive dynamics of a hard-sphere fluid confined between parallel smooth
hard walls. The position-dependent diffusion coefficient normal to the walls is larger in …