(253at) Recent Advances in the Development of Cassandra: An Open Source Monte Carlo Framework for Phase Equilibria Calculations
- Conference: AIChE Annual Meeting
- Year: 2016
- Proceeding: 2016 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Monday, November 14, 2016 - 6:00pm-8:00pm
Our group has developed Cassandra, an open source MC framework that allow the simulation of complex chemical systems within different statistical mechanical ensembles. Cassandra has been used to simulate fluids that involve a wide range of molecules such as water, alcohols, carbon dioxide, ionic liquids or mixtures of these. In this poster, recent advances in the development of this software package will be described. New capabilities include the implementation of advanced methodologies based on expanded ensembles to study dense systems, incorporation of polarization through fluctuating charges and Drude oscillators, implementation of non-Boltzmann sampling methodologies, the addition of fast pairwise alternatives to Ewald summation, the ability to simulate adsorption in porous materials and the implementation of neighbor lists. In addition, a series of scripts and utilities have been developed to help the user set up calculations faster and with fewer errors.