Spontanious nucleation of LTA Zeolite

<p><br></p><p dir="ltr">Simulation of the formation of the LTA framework.</p><p><br></p><p><br></p><ul><li>648 SiO₄ monomers</li><li>27 SDAs r = 4.64ÅE_O_bind = -0.67 kcal/mol</li><li>27 SDAs r = 6.88ÅE_O_bind = -0.34kcal/mol</li><li>Volume =144 x 144 x 144Å</li></ul><p dir="ltr">There is a repulsion between the SDAs so they won’t approach each other much closer then their expecteddistances in the zeolite we are trying to make<br><br>We start with all the particles randomly distributed over the simulation volume.At first small oligomers are formed especially around thesmallerSDAs as themonomerconcentration is a bit higher here due to the attraction.Next to the small SDAs these oligomers subsequently form rings and partial cages as monomers continue to accumulate from the solution.<br>These partial cages are now large enough that they start to have a significant attraction around the larger SDA.This starts the formation of the large cages. Over time the small clusters coalesce to form larger LTA crystallites.</p><p><br></p><p dir="ltr">The total run time of the simulation is about 25 ns and the calculations were performed in LAMMPS.</p><p><br></p>