Analysis 1.1

Analysis 1.1 - Data analysis for different types of...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Data analysis for different types of simulations We may be interested in: Equilibrium properties of the model system. Structure and properties of the system in a metastable state. Dynamic processes in the system far from equilibrium. 1. Equilibration, Deborah number, statistical errors 2. Visual analysis of simulation results 3. Energy (potential, kinetic, total), temperature 4. Finding the melting temperature - coexistence simulations 5. Calculation of the equation of state of the model material 6. Pressure, atomic-level stresses (separate set of handouts) 7. Time and space (velocity and density) correlations (separate set of handouts) 8. Mean square displacement, diffusion (separate set of handouts) Issues relevant to the analysis of the results of atomic-level simulations:
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Equilibration
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This note was uploaded on 02/14/2012 for the course MSE 4270 taught by Professor Zhigilei during the Fall '11 term at UVA.

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Analysis 1.1 - Data analysis for different types of...

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