Hydrophilic Silica Nanoparticles in O/W Emulsion: Insights from Molecular Dynamics Simulation
Previous studies have been carried out on the effect of silica nanoparticles (SNPs) on the stability of oil–water emulsions. However, the combining configuration of SNPs and oil droplets at the molecular level and the effect of SNP content on the coalescence behavior of oil droplets cannot be obtain...
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MDPI AG
2022-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/23/8407 |
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| author | Shasha Liu Hengming Zhang Shiling Yuan |
| author_facet | Shasha Liu Hengming Zhang Shiling Yuan |
| author_sort | Shasha Liu |
| collection | DOAJ |
| description | Previous studies have been carried out on the effect of silica nanoparticles (SNPs) on the stability of oil–water emulsions. However, the combining configuration of SNPs and oil droplets at the molecular level and the effect of SNP content on the coalescence behavior of oil droplets cannot be obtained through experiments. In this paper, molecular dynamics (MD) simulation was performed to investigate the adsorption configuration of hydrophilic SNPs in an O/W emulsion system, and the effect of adsorption of SNPs on coalescence of oil droplets. The simulation results showed: (i) SNPs adsorbed on the surface of oil droplets, and excessive SNPs self-aggregated and connected by hydrogen bonds. (ii) Partially hydrophilic asphaltene and resin molecules formed adsorption configurations with SNPs, which changed the distribution of oil droplet components. Furthermore, compared with hydrophobic asphaltene, the hydrophilic asphaltene was easier to combine with SNPs. (iii) SNPs would extend the oil droplet coalescence time, and the π–π stacking structures were formed between asphaltene and asphaltene or resin molecules to enhance the connection between oil droplets during the oil droplet contact process. (iv) Enough SNPs tightly wrapped around the oil droplet, similar to the formation of a rigid film on the surface of an oil droplet, which hindered the contact and coalescence of components between oil droplets. |
| first_indexed | 2024-03-09T17:39:23Z |
| format | Article |
| id | doaj.art-26fa4b96a1e64b5d809b7f109983fa54 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T17:39:23Z |
| publishDate | 2022-12-01 |
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| series | Molecules |
| spelling | doaj.art-26fa4b96a1e64b5d809b7f109983fa542023-11-24T11:41:46ZengMDPI AGMolecules1420-30492022-12-012723840710.3390/molecules27238407Hydrophilic Silica Nanoparticles in O/W Emulsion: Insights from Molecular Dynamics SimulationShasha Liu0Hengming Zhang1Shiling Yuan2School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, ChinaSchool of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, ChinaSchool of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, ChinaPrevious studies have been carried out on the effect of silica nanoparticles (SNPs) on the stability of oil–water emulsions. However, the combining configuration of SNPs and oil droplets at the molecular level and the effect of SNP content on the coalescence behavior of oil droplets cannot be obtained through experiments. In this paper, molecular dynamics (MD) simulation was performed to investigate the adsorption configuration of hydrophilic SNPs in an O/W emulsion system, and the effect of adsorption of SNPs on coalescence of oil droplets. The simulation results showed: (i) SNPs adsorbed on the surface of oil droplets, and excessive SNPs self-aggregated and connected by hydrogen bonds. (ii) Partially hydrophilic asphaltene and resin molecules formed adsorption configurations with SNPs, which changed the distribution of oil droplet components. Furthermore, compared with hydrophobic asphaltene, the hydrophilic asphaltene was easier to combine with SNPs. (iii) SNPs would extend the oil droplet coalescence time, and the π–π stacking structures were formed between asphaltene and asphaltene or resin molecules to enhance the connection between oil droplets during the oil droplet contact process. (iv) Enough SNPs tightly wrapped around the oil droplet, similar to the formation of a rigid film on the surface of an oil droplet, which hindered the contact and coalescence of components between oil droplets.https://www.mdpi.com/1420-3049/27/23/8407silica nanoparticlesoil dropletadsorptioncoalescencemolecular simulations |
| spellingShingle | Shasha Liu Hengming Zhang Shiling Yuan Hydrophilic Silica Nanoparticles in O/W Emulsion: Insights from Molecular Dynamics Simulation Molecules silica nanoparticles oil droplet adsorption coalescence molecular simulations |
| title | Hydrophilic Silica Nanoparticles in O/W Emulsion: Insights from Molecular Dynamics Simulation |
| title_full | Hydrophilic Silica Nanoparticles in O/W Emulsion: Insights from Molecular Dynamics Simulation |
| title_fullStr | Hydrophilic Silica Nanoparticles in O/W Emulsion: Insights from Molecular Dynamics Simulation |
| title_full_unstemmed | Hydrophilic Silica Nanoparticles in O/W Emulsion: Insights from Molecular Dynamics Simulation |
| title_short | Hydrophilic Silica Nanoparticles in O/W Emulsion: Insights from Molecular Dynamics Simulation |
| title_sort | hydrophilic silica nanoparticles in o w emulsion insights from molecular dynamics simulation |
| topic | silica nanoparticles oil droplet adsorption coalescence molecular simulations |
| url | https://www.mdpi.com/1420-3049/27/23/8407 |
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