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A Study On Adsorption Behavior And Aqueous Solubility Of Corrosion Inhibitor Molecules Using Atomistic Simulations

Product Number: 51321-16638-SG
Author: Himanshu Singh, Sumit Sharma
Publication Date: 2021
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$20.00
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In this work, we perform all-atom molecular dynamics simulations to study the adsorption morphology of
alkyldimethylbenzyl ammonium bromides (henceforth referred as q-c molecules). Our simulations reveal
that q-c12 molecules (inhibitor molecules with 12 carbon atom long tail) adsorb in an ordered, standingup
orientation on the metal surface, whereas the adsorption of q-c4 molecules (inhibitor molecule with 4
carbon atom long tail) is rather disordered. Our free energy calculations further support that because of
an ordered adsorption, a greater number of q-c12 molecules adsorb onto the surface as compared to the
q-c4 molecules.

In this work, we perform all-atom molecular dynamics simulations to study the adsorption morphology of
alkyldimethylbenzyl ammonium bromides (henceforth referred as q-c molecules). Our simulations reveal
that q-c12 molecules (inhibitor molecules with 12 carbon atom long tail) adsorb in an ordered, standingup
orientation on the metal surface, whereas the adsorption of q-c4 molecules (inhibitor molecule with 4
carbon atom long tail) is rather disordered. Our free energy calculations further support that because of
an ordered adsorption, a greater number of q-c12 molecules adsorb onto the surface as compared to the
q-c4 molecules.

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