Effects of low salinity water on calcite/brine interface: A molecular dynamics simulation study

Koleini, Mohammad; Mehraban, Mohammad Fattahi; Ayatollahi, Shahab

doi:10.1016/j.colsurfa.2017.10.024

Cited by 73 publications

(48 citation statements)

References 77 publications

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“…It therefore appears likely that this adsorbed layer and its interaction with the petroleum oil will also strongly influence the petroleum wettability of the surface. This interpretation is generally consistent with the conceptual picture of carbonate surface reactivity as the primary control over carbonate wettability in petroleum 16,[27][28][29][30] , through a combination of surface adsorption of a petroleum component and its complexation with ions from the calcite surface due to carbonate dissolution.…”

Section: Discussionsupporting

confidence: 86%

“…Relevance for oil production. The present results suggest that the intrinsic carbonate-petroleum reactions are best described by a conceptual picture that is based on carbonate surface reactivity 16,[27][28][29][30] rather than doublelayer expansion (DLE) [2][3][4]13,14,19,20 . That is, our results directly reveal the presence of an interfacial layer that is seen only after interaction of calcite with petroleum, which is formed whether or not the calcite was previously in contact with an aqueous brine, and which is not displaced either by brines or the synthetic oil mixtures.…”

Section: Synthetic Oil Mixturesmentioning

confidence: 99%

“…The mechanisms to explain this behavior generally fall within two distinct concepts: the double layer expansion (DLE) model 13,14 posits the presence of an aqueous wetting layer between the carbonate and petroleum phases, whose thickness is controlled by changes in the diffuse layer screening in low ionic strength brines. This concept implicitly assumes that the carbonate surface has a pH-dependent surface charge (e.g., due to protonation reactions of the surface functional groups), which is screened by counter ions, either adsorbed on the surface or distributed in a diffuse ion layer (with a screening length that is controlled by the ionic strength of a solution) [15][16][17][18][19][20][21] . This picture is well-established for oxide-water interfaces, such as the rutile (TiO 2 ) (110) surface 22-24 . In contrast, molecular scale measurements of the well-defined calcite (CaCO 3 ) (104) cleavage surface have found that its speciation does not follow this prediction 25 , and separate measurements of ion adsorption suggest that the net charge of a calcite surface is quite small 26 .…”

mentioning

confidence: 99%

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Molecular-scale origins of wettability at petroleum–brine–carbonate interfaces

Fenter

Qin

Lee

et al. 2020

Sci Rep

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Wettability control of carbonates is a central concept for enhanced petroleum recovery, but a mechanistic understanding of the associated molecular-scale chemical processes remains unclear. We directly probe the interface of calcium carbonate (calcite) with natural petroleum oil, synthetic petroleum analogues, and aqueous brines to understand the molecular scale behavior at this interface. The calcite–petroleum interface structure is similar whether or not calcite was previously exposed to an aqueous brine, and is characterized by an adsorbed interfacial layer, significant structural changes within the calcite surface, and increased surface roughness. No evidence for an often-assumed thin-brine wetting layer at the calcite–petroleum interface is observed. These features differ from those observed at the calcite–brine interface, and for parallel measurements using model synthetic petroleum mixtures (consisting of representative components, including dodecane, toluene, and asphaltene). Changes to the interface after petroleum displacement by aqueous brines are also discussed.

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Section: Discussionsupporting

confidence: 86%

Section: Synthetic Oil Mixturesmentioning

confidence: 99%

mentioning

confidence: 99%

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Molecular-scale origins of wettability at petroleum–brine–carbonate interfaces

Fenter

Qin

Lee

et al. 2020

Sci Rep

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“…It has been challenging to investigate wettability alteration mechanism by classical MD, possibly due to fundamental difficulties in the construction of complicated model potential, particularly when many parameters are involved so as to properly describe the interactions between water, the calcite surface and the solvated ions. For example, contradictory results have been obtained on the preferential adsorption positions of Na + and Clions [28][29][30][31] using classical MD simulations.…”

Section: Introductionmentioning

confidence: 99%

Wettability Alteration and Enhanced Oil Recovery Induced by Proximal Adsorption of Na+ , Cl− ,
Liu
¹
,
Wani
²
,
Alhassan
³

et al. 2018
Phys. Rev. Applied
49
5
27
0
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The underlying wettability alteration mechanism responsible for enhanced oil recovery (EOR) in carbonate reservoir is a long-standing issue for which no consensus has been reached yet. In this paper, we report extensive quantum molecular dynamics simulations to reveal the roles of wettability modifiers Na + , Cl-, Ca 2+ , Mg 2+ , and SO 4 2ions in EOR. Characterizing wettability by contact angle using the work-of-adhesion approach, we find that the calcite surface is strongly hydrophilic, with the first two wetting layers hindering all ions from reaching the surface, i.e. ions are only "proximally adsorbed". Na + and Clions settle closer to the surface and actually disturb the interfacial water structure of the first two wetting layers, which renders the surface less water-wet and thus inhibits oil recovery, as observed. Ca 2+ , Mg 2+ and SO 4 2ions, on the other hand, settle farther from the surface and retain the interfacial water structure, but render the surface more water-wet by modifying the effective charge on the surface, which enhances oil recovery, as observed. The impact of the ions is more pronounced at high temperatures as proximal adsorption is enhanced. In addition to theory, we report new core flooding measurements that corroborate the theoretical results. The present study brings new insights into the wettability alteration mechanism in EOR at the atomic scale.

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“…(The 1014 face has been used in several studies [41][42][43] and is considered to be a good choice on account of its thermodynamic stability. [44][45][46][47] ) The liquid (oil or brine) slab, of dimensions noted above, was then placed between two calcite slabs.…”

Section: Simulation Methodologymentioning

confidence: 99%

Dissecting The Salinity-Dependence Of Wettability In Oil/Brine/Calcite System Using Molecular Simulations

Alhosani¹,

Parambathu²,

Yrazu³

et al. 2019

Preprint

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Low salinity water flooding has shown great promise due to its cost-effectiveness and low environmental impact for improving and sustaining oil production. It is believed that injecting water with ionic strength lower than that of the reservoir changes the reservoir from less to more water-wet and enhances oil recovery. This alteration phenomenon is not well understood, due to complex interactions between oil, water, and rock. Here we use molecular simulations to characterize the wettability of the 10.4-face of calcite in a calcite/brine/oil system, and address how wettability is altered by changing ionic strength and salt type (NaCl vs. CaCl<sub>2</sub>). Using the test area method we calculate the superficial tension of the fluids against the solid and the surface tension between the two fluid phases. As the salinity is decreased, the wetting of calcite by brine is progressively less favored, contrary to what might be expected based on low salinity flooding. However, as salinity is decreased, forming the oil-brine interface is more favored. On balance, it is the latter effect that leads to the enhanced wetting of calcite by brine in the oil-brine-calcite system, and it is suggested as an important element in the physics underlying low-salinity flooding. <br>

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Effects of low salinity water on calcite/brine interface: A molecular dynamics simulation study

Cited by 73 publications

References 77 publications

Molecular-scale origins of wettability at petroleum–brine–carbonate interfaces

Molecular-scale origins of wettability at petroleum–brine–carbonate interfaces

Wettability Alteration and Enhanced Oil Recovery Induced by Proximal Adsorption of Na+ , Cl− ,
Liu
¹
,
Wani
²
,
Alhassan
³

et al. 2018
Phys. Rev. Applied
49
5
27
0
View full text Add to dashboard Cite

Dissecting The Salinity-Dependence Of Wettability In Oil/Brine/Calcite System Using Molecular Simulations

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Effects of low salinity water on calcite/brine interface: A molecular dynamics simulation study

Cited by 73 publications

References 77 publications

Molecular-scale origins of wettability at petroleum–brine–carbonate interfaces

Molecular-scale origins of wettability at petroleum–brine–carbonate interfaces

Wettability Alteration and Enhanced Oil Recovery Induced by Proximal Adsorption of Na+ , Cl− , Liu1, Wani2, Alhassan3 et al. 2018Phys. Rev. Applied495270View full textAdd to dashboardCite

Dissecting The Salinity-Dependence Of Wettability In Oil/Brine/Calcite System Using Molecular Simulations

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About

Wettability Alteration and Enhanced Oil Recovery Induced by Proximal Adsorption of Na+ , Cl− ,
Liu
¹
,
Wani
²
,
Alhassan
³

et al. 2018
Phys. Rev. Applied
49
5
27
0
View full text Add to dashboard Cite