Molecular Dynamics Methodology for the Evaluation of the Chemical Alteration of Wettability with Organosilanes
| Autor: | Jennifer de León, Bibian Hoyos, Ivan Moncayo-Riascos |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
chemistry.chemical_classification
Work (thermodynamics) Chemistry General Chemical Engineering Energy Engineering and Power Technology Nanotechnology 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Contact angle Molecular dynamics Fuel Technology Adsorption Hydrocarbon Pulmonary surfactant Chemical engineering Phase (matter) Wetting 0210 nano-technology |
| Zdroj: | Energy & Fuels. 30:3605-3614 |
| ISSN: | 1520-5029 0887-0624 |
| Popis: | In this work, a methodology to evaluate and represent the wettability alteration phenomenon caused by the action of organosilane surfactants using molecular dynamics simulations is presented. This methodology is based on four major steps: (i) the tuning of the energetic parameter of the surface potential to achieve an adequate description of the initial wettability state, (ii) the representation of the adsorption/reaction of the surfactant on the surface, (iii) the evaluation of the coverage degree of the surface and the alteration of the wettability promoted by the surfactant, and (iv) the prediction of the alteration of the wettability of the surface in contact with a hydrocarbon phase. To evaluate this methodology, a case study is presented, in which the variation of the contact angle of water drops on a glass surface by the action of the surfactant C8F17CH2CH2Si–[O–CH2CH3]3 is determined. The methodology results in an adequate reproduction of the contact angle of water drops on untreated surfaces (24.... |
| Databáze: | OpenAIRE |
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