Category: Seminars and Conferences
State: Archived
March 15th 2017, h 10 a.m.

01RTWIY Computer Simulation of Complex Fluids

Room Perucca, DISAT, Politecnico di Torino

III level course,prof. Michael Allen, visiting professor University of Warwick, UK.

The course will describe the most popular techniques for the simulation of complex fluids with atomistic and molecular models. The course will cover both the theory (fundamentals of statistical mechanics) and the practice (descriptions of algorithms) as detailed in the enclosed program. PhD students, researchers and faculty members interested in the event and willing to have more information can contact Daniele Marchisio (DISAT).

Course program:
Introduction to molecular simulation. Atomic and molecular interactions. Coarse-grained models. Revision of statistical mechanics: ensembles, distributions, the Liouville equation. The molecular dynamics method. Symplectic algorithms. Multiple timesteps. Rotational motion. Constraint dynamics. Periodic boundary conditions.
How to measure things: temperature and pressure, heat capacity, spatial structure, order parameters. The Landau free energy. Time correlation functions and transport coefficients. How to measure diffusion coefficients and viscosities. Estimating statistical errors: how long to run?
Thermostats and barostats. Short-range forces and neighbour lists. How to handle long-range forces: Ewald sum, reaction field, particle-mesh approaches.
Importance sampling and the Monte Carlo method. Microscopic reversibility. Sampling from different ensembles. Free energy calculations, weighted and umbrella sampling. Histogram reweighting. Parallel tempering, replica exchange.
Hybrid and smart Monte Carlo. Barrier flattening. Phase transitions. Lattice-switch Monte Carlo.
Simulation of polymers; configuration-biased sampling, reptation, bridging.
Irreversibility: the Jarzynski and Crooks equations. Nonequilibrium molecular dynamics: shear and extensional flow. Barrier crossing and rare events: transition path sampling, forward flux sampling, metadynamics.
Introduction to mesoscale simulation. Brownian Dynamics, Dissipative Particle Dynamics. Multiparticle Collision Dynamics. Developing coarse-grained potentials. Adaptive resolution.
Large-scale simulation and parallel computers. Parallel replica exchange. Domain decomposition. Parallel constraints.
Simulating inhomogeneous systems: interfaces, membranes, and liquid crystals.
Including quantum mechanical effects: path-integral simulations, ab initio molecular dynamics.

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