This thesis has two main points. On the one hand, a method should be found to generate starting s... more This thesis has two main points. On the one hand, a method should be found to generate starting structures for simulations in a fast and easy way. On the other hand, should this newly created structure be adequate for a simulation with just a short phase of equilibration of 1.5 nanoseconds. The system should be in equilibrium at the end of the equilibration. As a model system a ionic liquid, consisting of the cation 1-Butyl-3-methyl-imidazolium and the anion Triflate, was chosen. Two methods for the generation of start configurations were compared and PACKMOL became the method of choice. Different approaches were tried to equilibrate the starting structures, such as the scaling of the charges. The assessment, if a system is in equilibrium or not, was done via correlation functions. For that matter, the rotational moment M_D was correlated with itself. Later, another model system was added, consisting of the cation 1-Ethyl-3-methyl-imidazolium and the anion Triflate. In doing so, a d...
This thesis has two main points. On the one hand, a method should be found to generate starting s... more This thesis has two main points. On the one hand, a method should be found to generate starting structures for simulations in a fast and easy way. On the other hand, should this newly created structure be adequate for a simulation with just a short phase of equilibration of 1.5 nanoseconds. The system should be in equilibrium at the end of the equilibration. As a model system a ionic liquid, consisting of the cation 1-Butyl-3-methyl-imidazolium and the anion Triflate, was chosen. Two methods for the generation of start configurations were compared and PACKMOL became the method of choice. Different approaches were tried to equilibrate the starting structures, such as the scaling of the charges. The assessment, if a system is in equilibrium or not, was done via correlation functions. For that matter, the rotational moment M_D was correlated with itself. Later, another model system was added, consisting of the cation 1-Ethyl-3-methyl-imidazolium and the anion Triflate. In doing so, a d...
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Papers by Sonja Maurer