Table 9 Parameters calculated by the Monte Carlo simulation for adsorption of MA-1440 and MA-1456 on Fe (1 1 0).

From: Experimental and computational approaches of methoxy naphthylbithiophene derivatives and their use as corrosion protection for carbon steel in acidic medium

Structures

Total energy

kJ mol−1

Ads. energy

kJ mol−1

Rigid Ads. Energy

kJ mol−1

Deformation energy

kJ mol−1

Compound dEad/dNi

H2O dEad/dNi

Fe (1 1 0) /MA-1440 /H2O

− 3101.6

− 3994.9

− 3925.778

− 69.125

− 276.389

− 11.652

Fe (1 1 0) /MA-1456 /H2O

− 3089.2

− 3990.68

− 3920.509

− 70.174

− 286.564

− 9.487

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