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md-ex09 - uncertainty less than 100 K It is enough to...

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Molecular Dynamics Simulations 2011. Exercise 9: Applications Return by Tue 15.11. at 12:15, exercise session Thu 17.11. at 12:15. 1. (10 p) Determine the bulk modulus B = - V dP dV (1) of your Cu model. Is the excellent agreement you obtain with the experi- mental value of 1420 kbar surprising? 2. (10 p) Investigate the melting of bulk Cu using the temperature and pressure controls. Simulate a block of Cu at different temperatures, using pressure control to keep the pressure at 0 kbar, and find the temperature at which the cell melts. Try to determine the melting temperature with an
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Unformatted text preview: uncertainty less than 100 K. It is enough to estimate when the cell melts by visual inspection of the atom positions. Note that since the initial kinetic energy of atoms is set to twice the tem-perature, the cell may melt instantaneously (within 1 ps or so) before it has time to equilibrate to a given temperature. You can circumvent this by using initialT < desiredT and letting the temperature control set the cell to the correct temperature. Report the obtained melting temperature, compare the result to experiment and comment on the diFerence....
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