The course is primarily for students dealing with computer simulations of dynamic properties of molecular systems and their behaviour in- and out-of-equilibrium, as a part of student?s PhD theses. The course deepens and advances student?s knowledge and skills in molecular dynamics (MD): - MD in various ensembles, numerical integration of the equations of motion (SHAKE/RATTLE and RESPA algorithms). - MD simulations of transport properties (viscosity, conductivity). - Parinello-Rahman MD (NPT MD with changing box-shape): the equations of motion for atomic and molecular crystals, and their numerical integration; interaction potentials of atoms in crystals. - MD simulations of atomic and molecular crystals: simulations of mechanical properties and phase transitions. - Nonequilibrium MD simulations of atomic and molecular crystals: shock response and pressure waves in crystals. - Nonequilibrium MD and its application to simulations of transport properties (viscosity, conductivity). - Thermophoresis and Soret effects. - Poiseuille flow and fluid transport in confinement. - Couette flow. - Osmotic and diffusio-osmotic flow.
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