Lucienne Lobato Romanielo

The use of molecular simulation has been growing in engineering field moved not just by the advances on computational power but also on the availability of reliable software. One potential use of molecular simulation is related to the screening of materials for a specific application. The reliability of molecular simulation results depends on the trustworthiness of the force field used, what by engineering purposes should be as simple as possible. This work provides an evaluation of the potential accuracy cost of using simple generic force fields to predict the adsorption of CO2, CH4, N2 and their mixtures on MFI. We employed the GCMC technique for this investigation. Different models and force fields to describe adsorbates and adsorbent were tested. The force fields performances were estimated through comparison with available adsorption experimental data. Transferability was evaluated on the prediction of pure and mixtures adsorption on CHA, LTA and FER. The results showed that a simple force field presented similar performance when compared to a more sophisticated one.

A adsorção é uma operação comum nas indústrias e tem como objetivo a separação e purificação de compostos químicos, sendo, portanto, um processo de t...

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 algorithms used in Cassandra are described, along with implementation details and theoretical underpinnings to various methods used. Benchmark and example calculations are shown, and information on how users can obtain the package and contribute to it are provided.

CBTermo is a scientific meeting organized biennially by researchers on the area of Chemical Engineering Thermodynamics. It aims at bringing together academic researchers and engineers working in industry. CBTermo welcomes contributions on experimental and theoretical Thermodynamics, including - but not being restricted to - fluid properties, phase equilibrium, molecular simulation, quantum chemistry, colloids and interfaces, calorimetry, and educational aspects of Thermodynamics.