Menu
Search
Filters
Close
Menu

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

Picture for 96164 MOLECULAR MODELING IN SCALE CONTROL -
Available for download
Product Number: 51300-96164-SG
ISBN: 96164 1996 CP
Author: B. Bendiksen, J.S. Gill
$0.00
$20.00
$20.00
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
PRICE BREAKS - The more you buy, the more you save
Quantity
1+
5+
Price
$20.00
$20.00
Product tags
Also Purchased
Picture for 96155 STEREOSPECIFIC AND NONSPECIFIC INHIBITION
Available for download

96155 STEREOSPECIFIC AND NONSPECIFIC INHIBITION OF MINERAL SCALE AND ICE FORMATION

Product Number: 51300-96155-SG
ISBN: 96155 1996 CP
Author: C. Steven Sikes, Andrzej Wierzbicki
$20.00
Picture for 96160 POLYMER PERFORMANCE IN COOLING WATER:
Available for download

96160 POLYMER PERFORMANCE IN COOLING WATER: THE INFLUENCE OF PROCESS VARIABLES

Product Number: 51300-96160-SG
ISBN: 96160 1996 CP
Author: Zahid Amjad, Jeff Pugh, John Zibrida, R.W. Zuhl
$20.00
Picture for 96152 DEVELOPMENT AND TESTING OF A LOW-TOXICITY
Available for download

96152 DEVELOPMENT AND TESTING OF A LOW-TOXICITY ACID CORROSION INHIBITOR FOR INDUSTRIAL CLEANING APPLICATIONS

Product Number: 51300-96152-SG
ISBN: 96152 1996 CP
Author: Wayne W. Frenier
$20.00
Categories
Industry
Recently viewed
Popular tags
View all

Association for Materials Protection and Performance

© AMPP All Rights Reserved.
Membership Terms of Content Use
Contact Customer Support