Categoria: Seminari e Convegni
Stato: Archiviata
15 marzo 2017, ore 10.00

01RTWIY Computer Simulation of Complex Fluids

Aula Perucca, DISAT, Politecnico di Torino

Corso del III livello del prof. Michael Allen, visiting professor University of Warwick, UK.

Il corso si propone di affrontare le problematiche relative alla simulazione al calcolare di fluidi complessi con tecniche atomistiche e molecolari. Il corso affronta sia le basi teoriche (fondamenti di meccanica statistica) che gli aspetti pratici come dettagliato nel programma del corso. Dottorandi, assegnisti, ricercatori e docenti interessati all'evento possono avere maggiorni informazioni contattanto 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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