2D-model for Monte Carlo simulations was developed with the goal of simple and quick calculations of a customisable system consisting of ionic liquid and water. Particles were simulated as discs, ions with coarse-grained model and water with 2D-core-softened model. Size of ions is customisable and cations can consist of multiple discs in custom rigid shape to better represent ionic liquids. Simulations were run in NpT ensemble to explore thermodynamic properties of systems made of water and ionic liquids and their structural properties. Effects of pressure and temperature on thermodynamic properties and structure of system were observed. Effects of shape and size of cation particles on the system was observed as well.
Basic components of the model are described; water, it’s properties and common models, together with ionic liquids, their properties and typical composition. Interactions between discs are introduced. Mathematical model was written in Fortran programming language and the simulation ran under various conditions. Internal energy, square of internal energy and volume were sampled. Results show that model describes correct trends for internal energy in relation with temperature and pressure. With radial distribution function we can observe internal structures and effects of ion size and shape on it. Heat capacity can show that system is near phase boundary. Properties of systems with varying ratios of ions to water and effect of size and shape of ions on system are researched.
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