Dear researcher,
I want to model the interaction of additive with crystal faces. Is there any software or way to do it?
For example to show how maleic acid bonds to the (101) face of gypsum crystal and inhibits growth in that direction?
I have done similar kind of work using Material studio, if you need more help, email me at. [email protected]
There are many ways to model the interaction of additive with different growing crysatl faces. It should be noted that an increase in the additive concentration eventually leads to the formation of 2-D and 3-D cluster of additive molecules at the possible adsorbtion sites. In such case, the adsorbing additive molecules start interacting vertically and horizontally.It is generally assumed that the adsorption of additive molecules is confined to the layer in the immediate vicinity of the crystal surface.
The initial structures of additive molecule positioned on crystal surfaces are obtained by exchanging a host molecule for aadditive molecule on a symmetry site on the top of the face. The rational behind this is based on the fact that the probability of docking an additive molecule on the host surface is equal on each symmetry sites. The structures thus generated are subjected for structural relaxation to determine lowest energy configuration of the additive molecules. It is reasonable to expect that the structure of host surface can also be altered in the presence of additive molecule, particularly in the case of strong interaction of the additive molecule to the corresponding surface.To achieve thisyou need to performed next energy minimization which also allowed the host surface to relax in presence of the additive molecules.
Dear Taher,
the best programme to calculate the interaction energy of a molecule of an additive on a given crystal face is the programme "CRYSTAL" edited by the Theoretical Chemistry Group of prof. Dovesi (Torino University- Italy). It is worth outlining that, first of all, you must determine the different surface profiles for a given crystal face, in order to optimize the interaction. To do that, don't hesitate to contact me.
Thank you for your attention
Dino
Crystal is a paid software and so is Materials studio I guess. Can anyone suggest a free software to start with?
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