PFGP

Website for search of Porous Metal-Organic Frameworks (MOFs).

Obtained using algorithmic computations. Generate elegant, static docs quickly and easily.

Go to the Catalog About the project
window icon

Goals

We intend, as Wikipedia, to create a homogeneous database with the information properties of different chemicals and materials. By creating this first databases we have discover new materials for chemical fuel storage which is a key step for using alternative energy.

terminal icon

Methodics

The frameworks are generated based on space group data derived from the Center for Reticular Chemistry (RCSR).

stack icon

Steps

  1. Once a net has been extracted from the RCSR database, the vertices are replaced by their counter-part metallic carboxylate secondary building unit (SBUs), and linked together by organic carboxylate linker molecules.
  2. After each framework is created, the energy is minimized via molecular dynamics in LAMMPS.
  3. The third and final step is NPT (where the number of atoms, the pressure, and the temperature is constant.