| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 4764859 | Current Opinion in Chemical Engineering | 2017 | 11 Pages |
â¢Molecular modeling of surfactant adsorption and its industrial applications.â¢Prediction of surface activity, adsorption isotherms and contact angles.â¢Recent developments related to customized force fields.â¢Deployment of coarse grained models for bridging the scales.
Recent advances in molecular modeling of surfactant adsorption at interfaces and its industrial applications are reviewed. The challenge facing the industry today is to be able to predict several foundational properties of the surfactant-interface-solvent systems such as surface activity, adsorption isotherms and contact angles based on first principles molecular modeling computations. While the prediction of contact angles (both static and dynamic) and surface activity is possible with currently available molecular modeling tools, the prediction of adsorption isotherms remains a challenging problem without a satisfactory solution. The development of customized force fields and the successful deployment of coarse grained models for bridging the scales have been described as the two most significant recent advances in enhancing our ability to realistically simulate some of the industrially relevant systems.
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