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96164 MOLECULAR MODELING IN SCALE CONTROL - AN EXPERIMENTAL VERIFICATION AND ITS LIMITATIONS

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Product Number: 51300-96164-SG
ISBN: 96164 1996 CP
Author: B. Bendiksen, J.S. Gill
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This work centers on the use of molecular modeling to study scale inhibition of alkaline earth scales such as calcium carbonate and calcium sulfate. The molecular modeling studies have shown the interaction of phosphonates with varied crystal faces of the scales. The software makes it possible to visualize the important crystal faces and match the geometry of the inhibitor to the crystal planes that determine the morphology of the resulting solid. Molecular Dynamics (MD) calculations can reveal specific interactions of inhibitors with scale surfaces. Quantitative Structure Activity Relationships (QSAR) between scale inhibition and calculated quantities have been used to build models that help to predict the structure of new scale inhibitors. Interaction energies of phosphonates over the surfaces of crystals can show differences in binding of phosphonate to specific crystal faces. The relative binding energies can be correlated to effectiveness in scale inhibition, and verified by experiment. However, simple energy calculations do not always explain the complicated process of scale inhibition. Comparison is made of the effectiveness of two phosphonates, hydroxy ethylidene diphosphonic acid (HEDP) and amino methylene phosphonate ( AMP), in scale inhibition of CaCO3 and CaSO4... Keywords: molecular modeling, scale inhibition, HEDP, AMP, CaCO3, CaSO4
This work centers on the use of molecular modeling to study scale inhibition of alkaline earth scales such as calcium carbonate and calcium sulfate. The molecular modeling studies have shown the interaction of phosphonates with varied crystal faces of the scales. The software makes it possible to visualize the important crystal faces and match the geometry of the inhibitor to the crystal planes that determine the morphology of the resulting solid. Molecular Dynamics (MD) calculations can reveal specific interactions of inhibitors with scale surfaces. Quantitative Structure Activity Relationships (QSAR) between scale inhibition and calculated quantities have been used to build models that help to predict the structure of new scale inhibitors. Interaction energies of phosphonates over the surfaces of crystals can show differences in binding of phosphonate to specific crystal faces. The relative binding energies can be correlated to effectiveness in scale inhibition, and verified by experiment. However, simple energy calculations do not always explain the complicated process of scale inhibition. Comparison is made of the effectiveness of two phosphonates, hydroxy ethylidene diphosphonic acid (HEDP) and amino methylene phosphonate ( AMP), in scale inhibition of CaCO3 and CaSO4... Keywords: molecular modeling, scale inhibition, HEDP, AMP, CaCO3, CaSO4
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