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md2011-05-note_Part_1

md2011-05-note_Part_1 - Molecular Dynamics simulations...

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Molecular Dynamics simulations Lecture 05: Equilibrium Thermodynamics Dr. Jani Kotakoski University of Helsinki Fall 2011 Notes
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T E I A macroscopic system in a certain environment can be modeled by constructing a smaller model system with relevant constraints. I The constraints limit the model so that by considering every possible state Γ i of the model system within the constraints, macroscopic properties can be studied. I This is the basis of statistical mechanics. I These sets of constraints (or sets of states limited by the constraints) are called ensembles in physics. I They are denoted by the corresponding physical quantities which serve as the constraints: I Microcanonical ensemble ( NVE ) I Canonical ensemble ( NVT ) I Grand canonical ensemble ( μ VT ) I Isothermal-isobaric ensemble ( NPT ) Notes
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I Here N is number of particles, V volume, E energy, T temperature, μ chemical potential and P pressure. I In conventional MD simulations the total energy E is constant and N particles are modeled in a system with a
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