Interactions at the organic/inorganic interface: molecular design of crystallization inhibitors for barite

Barium Sulfate Crystallization in the Presence of Variable Chain Length Aminomethylenetetraphosphonates and Cations (Na+ or Zn2+)

“…[6][7][8] More specifically, the work of Davey's group has suggested that there is a link between the mineral lattice and the functional group spacing (the so-called "lattice matching" criteria) on the additive that dominates inhibitory power. 8,9 Similarly, for multifunctional molecules it was suggested by Bromley et al 9 that only two functional groups were required for inhibition to occur.…”

An atomic force microscopy and molecular simulations study of the inhibition of barite growth by phosphonates

“…They found that at least two phosphonate groups are required for inhibition of barite growth (with a three-atom chain between the phosphonate groups). Bromley et al [4] investigated the effect of chain length and found that the greatest inhibition of barite growth occurred when the link between the two sets of phosphonate groups was greater than 6 A and allowed at least two of the four phosphonate groups on the molecule to adsorb onto the surface. Even when more than two active phosphonate groups were present on the organic molecule, adsorption was assumed to require only two of these groups.…”

The MSXX Force Field for the Barium Sulfate−Water Interface

“…7,9,10 There have been many experiments to understand the morphology of barite crystals, 11 the nucleation and crystal growth process of barite, 12,13 and the morphology and growth rate of etch pits generated during the dissolution of barite. [14][15][16][17][18][19][20][21] These processes are known to be affected by organic and inorganic additives [22][23][24][25][26] or surfactants, 27 which should provide insight for the rational design of more efficient inhibitors and dissolvers.…”