Page 316 - Handbook Of Multiphase Flow Assurance

Computer modeling of interaction between a hydrate surface and an inhibitor 315

8Å

FIG. 10.72 A 8 Å thick slice of hydrate with upper and lower surfaces available for inhibitor adsorption.

TABLE 10.14 Energies of adsorption of a PVP monomer on different surfaces.

Surface E min, kcal/mol Preferred site of adsorption
sI (1,0,0) sliced at
0 and 6 Å −13.36 6 Å slice above large cage
1 and 7 Å −10.85 7 Å slice above large cage
2 and 8 Å −14.25 2 Å slice below large cage
3 and 9 Å −12.64 3 Å slice below large cage
4 and 10 Å −11.83 4 Å slice below small cage
5 and 11 Å −14.40 11 Å slice above large cage
sI (1,1,1) sliced at
0 and 6 Å −16.46 6 Å slice above large cage
1 and 7 Å −14.76 1 Å slice below large cage
2 and 8 Å −12.53 2 Å slice below large cage
3 and 9 Å −12.51 3 Å slice below small cage
4 and 10 Å −11.86 4 Å slice below small cage
5 and 11 Å −14.40 11 Å slice above large cage
12 and 17 Å −12.97 12 Å slice below large cage
13 and 18 Å −11.51 13 Å slice below large cage
14 and 19 Å −15.35 14 Å slice below large cage
15 and 20 Å −13.22 15 Å slice below large cage
16 and 0.22 Å −13.43 16 Å slice below small cage
sII (1,0,0) sliced at
0 and 9 Å −13.96 0 Å slice below large cage
1 and 10 Å −11.67 1 Å slice below small cage
2 and 11 Å −15.68 2 Å slice below small cage