Much of my research efforts have involved the development Cassandra, an open-source Monte Carlo code capable of simulating molecular systems with\u00a0highly coupled degrees of freedom. Examples of systems that can be treated with this code are molecules containing \u00a0chain, rings, or both. The supported statistical mechanical ensembles are the canonical, isothermal-isobaric, grand-canonical and Gibbs ensembles. One of the main strengths of Cassandra is the possibility of computing phase equilibria of molecular systems. The key feature of Cassandra is how\u00a0sampling of internal molecular degrees of freedom occur and how this method is coupled to typical particle-insertion methods for phase equilibria, such as the Gibbs ensemble.<\/p>\n
In Cassandra, a molecule is decomposed into molecular\u00a0fragments. In general, a fragment is composed of a central\u00a0site bonded to two or more sites giving rise to multiple bond\u00a0angles at the central site. For instance, ethanol\u00a0is parsed into three distinct fragments, as shown below. \u00a0The first one is\u00a0an oxygen\u00a0atom connected to a hydrogen and a carbon atom. The second fragment is composed of a central carbon, bonded to two hydrogens, one oxygen and to another\u00a0carbon. Finally, the third fragment consists of a\u00a0central\u00a0carbon bonded to three hydrogens and one carbon.<\/p>\n