2021
DOI: 10.1021/acs.langmuir.1c02133
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Molecular Simulations of Surfactant Adsorption on Iron Oxide from Hydrocarbon Solvents

Abstract: The performance of organic friction modifiers (OFMs) depends on their ability to adsorb onto surfaces and form protective monolayers. Understanding the relationship between OFM concentration in the base oil and the resulting surface coverage is important for improving lubricant formulations. Here, we use molecular dynamics (MD) simulations to study the adsorption of three OFMsstearic acid (SA), glycerol monoostearate (GMS), and glycerol monooleate (GMO)onto a hematite surface from two hydrocarbon solventsn-… Show more

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Cited by 13 publications
(9 citation statements)
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“…The phytochemical or bioactive constituents isolated from garlic were chosen randomly to support our study. A list of recognized 23 phytochemical compounds through the literature was given in Table 5 [ 48 , 49 , 50 ] and were examined for their anti-TB activity using molecular docking study. The structures of the elected compounds were shown in Figure 9 and Figure 10 .…”
Section: Methodsmentioning
confidence: 99%
“…The phytochemical or bioactive constituents isolated from garlic were chosen randomly to support our study. A list of recognized 23 phytochemical compounds through the literature was given in Table 5 [ 48 , 49 , 50 ] and were examined for their anti-TB activity using molecular docking study. The structures of the elected compounds were shown in Figure 9 and Figure 10 .…”
Section: Methodsmentioning
confidence: 99%
“…While a significant amount of work has been carried out to examine surfactant adsorption onto various surfaces, little is known regarding the surface adsorption behavior of the mixed IL/surfactant systems discussed above. In this study, we aim to provide a more detailed analysis of the adsorption behavior and adsorbed layer structure of both the IL/T-20 system as well as the more commonly used IL/TX-100 system on GO surfaces.…”
Section: Introductionmentioning
confidence: 99%
“…However, the temperature range is not very large, and so the temperature dependence of K ads and ΔG ads may not be very reliable. Nonetheless, the values of ΔG ads are comparable to single-molecule adsorption free energies for GMO in similar solvents, 59 which range from −25 kJ mol −1 (measured) to −39 kJ mol −1 (simulated). In ref.…”
Section: Adsorption Onto Iron Oxide Surfaces: Depletion Isothermsmentioning
confidence: 68%
“…Similarly, there is reasonable agreement between the presented area per molecule and values calculated from annealing MD simulations of GMO adsorbing onto iron oxide from hydrocarbons. 59 The increase of A mol with temperature can be attributed to the greater disorder, and less ideal packing, in the adsorbed GMO film.…”
Section: Adsorption Onto Iron Oxide Surfaces: Depletion Isothermsmentioning
confidence: 99%