Synthesis of new binary trimethoxyphenylfuran pyrimidinones as proficient and sustainable corrosion inhibitors for carbon steel in acidic medium: experimental, surface morphology analysis, and theoretical studies

Table 11 The calculated data utilizing MC simulations for the adsorption inhibitors on Fe (1 1 0)

Structures	Adsorption energy/Kcal mol⁻¹	Rigid adsorption energy/kcal mol⁻¹	Deformation energy/kcal mol⁻¹	dEads/dNi: Inhibitor mol⁻¹	dEads/dNi: Water mol⁻¹
Fe (1 1 0) 1223 Water	−3.288385e + 003	− 3.452641e + 003	164.25625140	− 259.44618281	− 7.04265953
Fe (1 1 0) 1222 Water	− 3.205497e + 003	− 3.368687e + 003	163.19066031	− 248.85991961	− 7.92810123
Fe (1 1 0) 1224 Water	− 3.199657e + 003	− 3.362333e + 003	162.67538061	− 236.86523223	− 7.92725663
Fe (1 1 0) 1221 Water	− 3.130904e + 003	− 3.293055e + 003	162.15187138	− 148.83457928	− 8.85918095

ISSN: 2661-801X