Simulations moleculaires WeI dong aboratoire de chimie UMR 5182 CNRS-Ecole normale Superieure de lyon, 46, Allee d Italie, 69364 Lyon Cedex 07 france Tel:0472728844 Email: Wei Dong @ens-lyon. fr Bureau: LR6 A008
Simulations Moléculaires Wei DONG Laboratoire de Chimie, UMR 5182 CNRS - Ecole Normale Supérieure de Lyon, 46, Allée d’Italie, 69364 Lyon Cedex 07, France Tél : 0472728844 Email : Wei.Dong@ens-lyon.fr Bureau : LR6 A008
Plan Introduction Brief recall of statistical mechanics and thermodynamics Molecular dynamics method (MD) .Monte Carlo method(MC) .lllustration of a few applications of MD and MC in the research works carried out in our laboratory Tutorials on md and mC
Plan •Introduction •Brief recall of statistical mechanics and thermodynamics •Molecular dynamics method (MD) •Monte Carlo method (MC) •Illustration of a few applications of MD and MC in the research works carried out in our laboratory •Tutorials on MD and MC
What can one do with molecular simulations? Study complex systems i.e. those which cannot be described by simple theories o Calculate thermodynamic properties of complex systems(eg liquids internal energy, pressure, chemical potential, Henrys constant etc o Calculate transport properties, e. g. diffusion coefficient viscosity, coefficient of thermal conduction etc Calculate the rate of different types of chemical reactions .Determine different types of distribution functions
What can one do with molecular simulations? •Study complex systems, i.e., those which cannot be described by simple theories. •Calculate thermodynamic properties of complex systems (e.g., liquids): internal energy, pressure, chemical potential, Henry’s constant etc. •Calculate transport properties, e.g., diffusion coefficient, viscosity, coefficient of thermal conduction etc. •Calculate the rate of different types of chemical reactions •Determine different types of distribution functions
Application domains Simple liquids, molecular liquids .liquid mixtures, electrolyte solutions inhomogeneous fluids(interfaces), fluids confined in porous solids polymers, proteins .self-assembling systems(amphiphile, micelle, micro emulsion )etc
Application domains •Simple liquids, molecular liquids; •liquid mixtures, electrolyte solutions; •inhomogeneous fluids (interfaces), fluids confined in porous solids; •polymers, proteins; •self-assembling systems (amphiphile, micelle, micro emulsion) etc
What is the relation between simulation, theory and experiment? Simulation eory Experiment
What is the relation between simulation, theory and experiment? Simulation Theory Experiment