1 Introduction Introduction Introduction Introduction MSE 620 Computational Materials Science / CME 599-001 Molecular Simulations S.E. Rankin Department of Chemical and Materials Engineering University of Kentucky, Lexington KY August 23, 2006 2 What are molecular simulations? Atomic or molecular-level detail Intermolecular interactions specified Emerging properties of population predicted “Simulation” : computer used to simulate configurations of population and how they evolve Numerical statistical mechanics tools Not “theory” but use theory, validate experiments Not “experiments” but used to validate theories 3 AIChE J. 2000 46(5): 878 OUR FOCUS 4 Numerical Tools : Fluid Mechanics In fluid mechanics, limited analytical solutions ☯For incompressible, Newtonian liquid, Navier-Stokes: ☯Axisymmetric flow neglecting gravity (Poiseulle) ☯Generally, numerical method needed for practical problems g v v ρ μ ρ + ∇ + -∇ = 2 p Dt D - Δ = 2 2 1 4 R r L P R v z μ 0 -1.25 -0.75 -0.25 0.25 0.75 1.25 r/R vz http://www.flow3d.com/appl/toilet.htm
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IntroductionIntroductionIntroductionIntroduction
MSE 620 Computational Materials Science /
CME 599-001 Molecular Simulations
S.E. Rankin
Department of Chemical and Materials Engineering
University of Kentucky, Lexington KY
August 23, 2006
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What are molecular simulations?
�Atomic or molecular-level detail
�Intermolecular interactions specified
�Emerging properties of population predicted
�“Simulation” : computer used to simulate configurations of population and how they evolve
�Numerical statistical mechanics tools
�Not “theory” but use theory, validate experiments
☯Example: Carbon nanotubesin water(J. H. Walther et al. “Molecular DynamicsSimulation of Carbon Nanotubes in Water,”Proceedings, Center for TurbulenceResearch, Stanford University, 1998.)
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This course will notnotnotnot focus on...
�Quantum mechanics
☯Ab initio and molecularorbital techniques
☯Most fundamental
☯Can do it - more DOF
�Finite element methods
☯Treat particles of fluid as continuum
☯If interested, talk to Tate Tsang about FEM course
�Instead, focus on approximate molecular models and mesoscale models that bridge these two
Quantum MD simulation of K.T. Thomson &
R. Wentzcovitch, J. Chem. Phys. 1998 108:8584.
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Applications of Molecular Simulations 1
�Dynamic Monte Carlo Simulation of Sol-Gel Silica
☯“Master Equation” SolutionS.E. Rankin et al. Macromolcules 2000 33:7639.
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Molecular Simulation Apps 2
�MD of Sol-Gel Silica-Alumina InterfaceS. Blonski and S.H. Garofalini J. Phys. Chem. 1996 100:2201.
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Molecular Simulation Apps 3
�Lattice Monte Carlo Surfactant Self-Assembly
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Molecular Simulation Apps 4
�Shearing of crystalline materials
☯MD of shearing single-crystal FCC nickelM. F. Horstemeyer , M. I. Baskes and D. J. Plimpton Acta Mater. 2000 49:4363