Simulations Moléculaires教学课件电子教案全套课件.pptx

Simulations MoléculairesWei DONGLaboratoire de Chimie, UMR 5182 CNRS - Ecole Normale Supérieure de Lyon, 46, Allée d’Italie, 69364 Lyon Cedex 07, FranceTél : 0472728844Email : Wei.Dong@ens-lyon.frBureau : LR6 A008PlanIntroduction Brief recall of statistical mechanics and thermodynamicsMolecular dynamics method (MD)Monte Carlo method (MC)Illustration of a few applications of MD and MC in the research works carried out in our laboratoryTutorials on MD and MCWhat 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 reactionsDetermine different types of distribution functionsApplication domainsSimple 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?SimulationTheoryExperimentDifference and relation between Molecular Simulation and Quantum Chemistry Different scopes (lenght and time scales):- Quantum chemistry Electronic level, one or a few atoms or molecules. Microscopic length and time scales. Bond energy, Transition state etc..- Molecular simulation Atomic and molecular level, large assembly of atoms and molecules. Larger length and time scales. Effects of inter-molecular interactions, dynamics (non reacting and reacting systems).What is a molecular simulation or the aim of it?generating microscopic configurations or trajectories of model systems.sampling phase space to determine structural, thermodynamic and transport properties through calculating averages and probabilities.