Experimentation and modeling of surface chemistry of the silica-water interface for low salinity waterflooding at elevated temperatures

Duffy, Timothy; Raman, Balaji; Hall, Derek M.; Machesky, Michael L.; Johns, Russell T.; Lvov, Serguei N.

doi:10.1016/j.colsurfa.2019.03.007

Cited by 8 publications

(2 citation statements)

References 44 publications

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“…Ramachandran and Somasundaran revealed a gradual increase in the ZP of quartz NPs when temperature was increased up to 75 °C. Recently, Duffy et al concluded the same for both crystalline and amorphous silica up to 150 °C . Other studies on amorphous silica also reported larger ZP values for higher temperatures. , On the contrary, Vinogradov et al, who were working with natural sand packs, claimed that when increasing the temperature, the ZP should decrease at low ionic concentrations and remain the same at fairly high ionic concentrations. , Our simulation data, Figure B, that compare the ZP of quartz (101) surfaces at two temperatures, 298.15 and 373.15 K, indicate that the ZP is larger at the higher temperature over the studied pH range.…”

Section: Results and Discussionmentioning

confidence: 43%

“…Recently, Duffy et al concluded the same for both crystalline and amorphous silica up to 150 °C. 91 Other studies on amorphous silica also reported larger ZP values for higher temperatures. 92,93 On the contrary, Vinogradov et al, who were working with natural sand packs, claimed that when increasing the temperature, the ZP should decrease at low ionic concentrations and remain the same at fairly high ionic concentrations.…”

Section: Resultsmentioning

confidence: 90%

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Zeta Potential Determination from Molecular Simulations

2020

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ζ-Potential (ZP) is among key physical properties characterizing the behavior of nanoparticles in colloidal solutions. Despite many attempts to calculate and neatly interpret the ZP, a full understanding of various factors influencing its values has not been achieved yet, even for standard metal oxides, particularly when considering high ionic concentrations and the effect of temperature. This contribution extends our recent work [Prědota, M. et al. Langmuir 2016, 32, 10189−10198], where we suggested a direct approach to calculate the ZP from nonequilibrium molecular dynamics (NEMD) simulations. Here, we investigate NaCl, RbCl, CaCl 2 , SrCl 2 , and Na 2 C 2 O 4 aqueous solutions interacting with TiO 2 and SiO 2 surfaces and show contrasting ZP behaviors of these metal oxides, elucidated by theoretical insights gained by molecular simulations. We show that both surface-specific and ion-specific properties play a key role in the observed electrokinetics. Additionally, we explore the concentration and temperature influence on the ZP of selected systems and discuss the measurement of the ZP of systems with surfaces and ions modeled using scaled partial charges. Our results agree well with available experimental data and capture all key ZP features predicted by theory or revealed by experiments and advance the microscopic description of solid/ liquid interfaces, promoting further applications of the suggested NEMD approach.

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