Inhibiting the penetration
of water molecules and aggressive ions
is of considerable significance in improving the durability of reinforced
concrete structures. In this work, molecular dynamics(MD) is employed
to design a high-efficiency organic fluid transport inhibitor. MD
results indicate that there is mutual complementation between the
hydrophilic and hydrophobic functional groups in the chemical structure
of this polymer. One end with the carboxyl groups can stably adsorb
on the surface of the cementitious matrix due to the strong attraction
from calcium ions. Simultaneously, the rest of the hydrophobic part
of the polymer can stand up to maximize the repelling effect on the
penetration of fluids. Furthermore, for high cost-effectiveness performance,
the minimum number and the optimum position of the carboxyl groups
of one polymer inhibitor have been determined. As the molecular structure
contains two hydrophilic groups, only if located at the same end,
the polymer chain can display the most preferable adsorption morphology.
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