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Mixed Quantum-Classical Molecular Dynamics Study Of A Hydrated Electron And An Investigation Of Temperature Control Algorithms, Janet Aremu-Cole
Mixed Quantum-Classical Molecular Dynamics Study Of A Hydrated Electron And An Investigation Of Temperature Control Algorithms, Janet Aremu-Cole
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The use of classical and quantum mechanics has been employed in this dissertation to study temperature control algorithms and a hydrated electron. A comparison of the effects of four commonly used temperature control algorithms on the energetics and dynamics of liquid water has been executed, in efforts to better understand the non-equipartitioning effects caused by some thermostats. The Berendsen, Andersen, Langevin, and velocity rescaling temperature control algorithms were applied to both dimer and bulk water systems, using the TIP4P water model. The two deterministic thermostats, Berendsen and velocity rescaling, display the 'flying ice cube effect' that had been noticed earlier …
Adaptive Treatment Of Van Der Waals Interactions In Empirical Bond-Order Potentials With Application To Junction Formation In Carbon Nanotubes, Aibing Liu
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Molecular dynamics (MD) simulation of reactive condensed-phase hydrocarbon systems is a challenging research area. The AIREBO potential is particularly useful in this area because it can simulate bond breaking and bond forming during chemical reactions. It also includes non-bonded interactions for systems with significant intermolecular interactions.
The first part of this dissertation describes a method to adaptively incorporate van der Waals interaction of carbon atoms into the AIREBO force field. In bond-order potentials, the covalent bonding interactions adapt to the local chemical environment, allowing bonded interactions to change in response to local chemical changes.
Non-bonded interactions should adjust to their …