Programa de Pós-Graduação em Química

Disciplina Extra - 2013/2

disc extra

 

 

 

Interessados devem solicitar encomenda de matrícula até 04/11 via e-mail.

>>> O endereço de e-mail address está sendo protegido de spambots. Você precisa ativar o JavaScript enabled para vê-lo.

Informar no texto: nome, curso e disciplina que deseja matricular-se.

 

A disciplina é oferecida a todos os alunos do PPGQ , alunos regulares dos Programas de Pós-Graduação em Física e Farmácia da UFRGS e alunos da Pós-Graduação em Química da UFSM.

As aulas serão ministradas em inglês.

 

 

 

  

QUP 164 Tópicos Especiais em Simulações Computacionais Clássicas de Sistemas Complexos e Materiais Avançados
 

 

 

Program

 

5 Lectures (10 h total)

             1.Force-fields for computer simulation techniques: an introduction

1.1.   Time and length scales: the classical simulation regime

1.2.   Classical computer simulations: MC and MD

1.3.   Force-field definition and classification

1.4.   FF parameterization routes: ab initio, empirical and mixed strategies

       2.Quantum mechanical framework: from the Born Oppenheimer approximation to a classical force-field

2.1.   The Born Oppenheimer Approximation

2.2.   Intra-molecular energy

2.3.   Inter-molecular energy

2.4.   FF expressions

       3.FF Parameterization procedures

3.1.   Empirical parameterization

3.2.   QM based parameterization

3.3.   Mixing the approaches

       4.Running simulations and trajectory analysis

4.1.   Ensembles

4.2.   Equilibration of target properties

4.3.   Thermodynamics

4.4.   Structure

4.5.   Dynamics

4.6.   Simulations as a sampling tool

       5.Case studies: from condensed bulk phase properties to optical properties of advanced materials

5.1.   Liquid crystals

5.2.   Molecular probes

5.3.   FF for excited states

5.4.   Integrating multi-scale protocols

Laboratory (5 h total)

1)geometry optimization and torsional profile of a small organic molecule

2)FF construction by a mixed strategy

3)hydration of the solute molecule and construction of a MD starting conformations

4)MD simulations and conformational analysis

 

Bibliography

Allen, M. P. and Tildesley, D. J. Computer Simulation of Liquids, 1987, Clarendon: Oxford

Frenkel, D. and Smit, B. Understanding Molecular Simulation: From Algorithms to Applications,1996, Academic Press: San Diego

Christopher J. Cramer,  Essentials of computational chemistry : theories and models, 2nd ed., 2004 John Wiley & Sons, , Chichester

Jensen, F. Introduction to Computational Chemistry, 1999, Wiley: Chichester

McQuarrie, D. A. Statistical Thermodynamics, 1973University Science Books: Mill Valley, CA

Computational Strategies for Spectroscopy, from Small Molecules to Nano Systems edited by Barone, V., John Wiley & Sons, Inc.:Hoboken, New Jersey, 2011.

 

 

 

 

 

 

#