Additional Info

• ECTS credits: 6
• University: Gdansk University of Technology
• Semester: 3
• Lecturer 1: Szymon Winczewski
• Lecturer 2: Maciej Bobrowski
• Objectives:

   

  During this course the metodology of Computer Aided Material Design (CAMD) will be presented. It will be shown how to use the computer to virtually "produce" new materials and investigate their properties. Despite of providing practical skills in materials simulations, the laboratory classes will provide a good opportunity to focus also on the computer science aspects (computer architectures, data operating systems, parallelization, time-sharing, optimisation, etc).

• Topics:

   

  1. Applications of classical simulations with particles
  a. Implementation of basic Molecular Dynamics algorithm
  b. Visualization of molecular systems
  c. Introduction to the LAMMPS program
  d. Dispersion curve of argon dimmer
  e. Specific heat of argon single crystal
  f. Bulk modulus of argon single crystal
  g. Melting temperature of argon single crystal
  h. Analysis of structure of molten metals (Cu, Mn, Al, ...)

  2. Applications of quantum simulations with particles
  a. Choice of molecular structures for quantum calculations, proposition/prediction of possible reactions mechanisms, electronic-structure change during the processes.
  b. Internal and cartesian coordinate systems, constrains.
  c. SCF-based algorithms in quantum calculations, choice of the best methods for open-shell and closed-shell electronic configurations,
  d. Introduction to GAMESS package of programs, operating with GAMESS, its documentation,
  e. Optimization of C2H5OH molecular structure,
  f. Optimization of stationary point's structures of substituted p-xylylene-based diradical dimmers by means of Hartree-Fock methods,
  g. Calculation of energy profiles for reactions of substituted acethylene molecule with diradical p-xylylene dimmers.
  h. Looking for saddle points of all reactions studied, calculations of hessians, vibrational normal modes analysis.
  i. Calculations of relative energies.
  j. Comparison of all results: for each substituent in acethylene structure and for each possible kinetic barriers with appropriate reactions of vinyls with diradical p-xylylenes.
  k. Comparison with possible initiation of polymerization reactions of two acethylene molecules and two p-xylylene molecules.
  l. Graphical represenation of the results: diagrams (gnuplot), electron orbitals (molden), vibrational modes (molden).