Comparison of molecular dynamics simulations with triple layer and modified Gouy–Chapman models in a 0.1 M NaCl–montmorillonite system

Tournassat, Christophe; Chapron, Yves; Leroy, Philippe; Bizi, Mohamed; Boulahya, Faïza

doi:10.1016/j.jcis.2009.06.051

Cited by 125 publications

(136 citation statements)

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“…The simplifying assumption to consider a volumetric mass of water of 1000 kg/m 3 is therefore confirmed in the limit of the measurement precision. It may be noted that adsorbed water locally has a density above one (see for example molecular dynamics results from Wang et al 2006or Tournassat et al, 2009b) but this density must be similar to 1000 kg/dm 3 when normalized to three layers of external water, taking into account the density oscillations with domains also at density below 1000 kg/m 3 .…”

Section: Comparison Of Hto Accessible Porosity and Nmr Resultsmentioning

confidence: 99%

“…The number of water layers in the interlayer depends on the nature of the interlayer cations and on the compaction degree (Kozaki et al, 1998;Ferrage et al, 2005). The external surface water structure and properties can be probed by a molecular dynamics study showing significant density oscillations up to three water layers at phyllosilicate mineral surfaces (Greathouse and Cygan, 2006;Wang et al, 2006;Marry et al, 2008;Tournassat et al, 2009b).…”

Section: Introductionmentioning

confidence: 99%

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Porosities accessible to HTO and iodide on water-saturated compacted clay materials and relation with the forms of water: A low field proton NMR study

Montavon

Guo

Tournassat

et al. 2009

Geochimica et Cosmochimica Acta

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. Porosities accessible to HTO and iodide on water-saturated compacted clay materials and relation with the forms of water: A low field proton NMR study. Geochimica et Cosmochimica Acta, Elsevier, 2009, 73 (24) AbstractThe aim of the present work was to quantify accessible porosities for iodide and for a water tracer (HTO) on water-saturated compacted clay samples (illite, montmorillonite and MX-80 bentonite) and to relate these macroscopic values to the forms of water in these porosities (surface/bulk water, external/internal water). Low field proton NMR was used to characterize and quantify the forms of water. This enabled the three different populations (structural OH, external surface and internal surface water) to be differentiated on hydrated clays by considering the difference in proton mobility. An accurate description of the water forms within the different populations did not appear possible when water molecules of these populations were in contact because of the occurrence of rapid exchange reactions. For this 2 reason, it was not possible to use the low resolution NMR method to quantify external surface and bulk water in fully water-saturated compacted clay media at room temperature. This latter information could however be estimated when analyzing the samples at -25°C. At this temperature, a distinction based on the difference in mobility could be made since surface water remained in a semi-liquid state whereas bulk water froze. In parallel, accessible porosities for anions and HTO were determined by an isotopic dilution method using capillaries to confine the materials. HTO was shown to probe the whole pore volume (i.e. the space made of surface and bulk water). When the surface water volume was mainly composed of interlayer water (case of montmorillonite and bentonite), iodide was shown to be located in the pore space made of bulk water. When the interlayer water was not present (case of illite), the results showed that iodide could access a small fraction of the surface water volume localized at the external surface of the clay particles.

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Section: Comparison Of Hto Accessible Porosity and Nmr Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Porosities accessible to HTO and iodide on water-saturated compacted clay materials and relation with the forms of water: A low field proton NMR study

Montavon

Guo

Tournassat

et al. 2009

Geochimica et Cosmochimica Acta

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“…In various studies it has been found that the ionic mobility of the counterion species in the Stern and diffuse layers is close to the mobility of this species in the bulk pore electrolytic solution b + f [e.g., Tarasov and Titov, 2007;Leroy et al, 2008]. This can be explained by the location of the counterion on the outer Helmholtz plane of the Stern layer, where it keeps its hydration shell [Tournassat et al, 2009;Jougnot et al, 2010;Revil and Florsch, 2010]. This might be different for counterion species with a higher affinity to the mineral surface and for minerals with permanent structural charges on their basal surface (e.g., illite and smectite) [Leroy and Revil, 2009].…”

Section: Ec Polarizationmentioning

confidence: 93%

Dependence of spectral‐induced polarization response of sandstone on temperature and its relevance to permeability estimation

Zisser¹,

Kemna²,

Nover³

2010

J. Geophys. Res.

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[1] The possibility to estimate permeability from the electrical spectral induced polarization (SIP) response might be the most important benefit offered by SIP measurements. It can thus be deduced that, in the future, SIP measurements will be carried out more frequently at the field scale or in a well-logging context to estimate permeability. In the shallow subsurface, however, the temperature generally exhibits seasonal variability, and in the deeper subsurface, it usually increases with depth. Hence, knowledge about the dependence of the SIP response on temperature is necessary in order to avoid possible misinterpretation of datasets impacted by thermal effects. In our study, we present a semiempirical framework to describe the temperature dependence of the SIP response. We briefly introduce the SIP response and its relation to permeability in terms of an electrochemical polarization mechanism and combine this formulation with relationships for the dependence of ionic mobility on temperature. We compare the predictions of our formulation with the experimental data from SIP measurements performed on sandstone at temperatures from 0°C to 80°C. The measured SIP response was transformed into a relaxation time distribution, using the empirical Cole-Cole model and a regularized Debye decomposition procedure. The SIP response was found to be in good agreement with the theoretical model. The temperature dependence of both direct current conductivity and relaxation time is controlled mainly by the dependence of ionic mobility on temperature, and the shape of the relaxation time distribution of the investigated sandstone is almost independent of temperature. The temperature effect on the SIP response can therefore be easily corrected.Citation: Zisser, N., A. Kemna, and G. Nover (2010), Dependence of spectral-induced polarization response of sandstone on temperature and its relevance to permeability estimation,

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“…The results agree with several recent findings, whereby a Stern layer of fixed cations charge balance the clay, and the simulations refute the double layer expansion hypothesis of lowsalinity EOR in this instance. 35,36 DLVO theory states that for a sufficiently highly charged clay-like surface, a Stern layer of immobile cations will be adsorbed to the clay, and act as a buffer to cancel the charge of the clay. The oscillatory nature of the electric field presented in Figure 5 can be described in this manner, whereby an immobile layer of cations charge balanced the clay, followed sequentially by a mobile layer of anions and cations.…”

Section: Double Layer Effectsmentioning

confidence: 99%

Molecular Dynamic Simulations of Montmorillonite–Organic Interactions under Varying Salinity: An Insight into Enhanced Oil Recovery

et al. 2015

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Publisher's copyright statement:This document is the Accepted Manuscript version of a Published Work that appeared in nal form in Journal of physical chemistry C, copyright c 2015 American Chemical Society after peer review and technical editing by the publisher. To access the nal edited and published work see http://dx.doi.org/10.1021/acs.jpcc.5b00555Additional information: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. AbstractEnhanced oil recovery is becoming commonplace in order to maximise recovery from oilfields. One of these methods, low-salinity enhanced oil recovery (EOR) has shown promise, however the fundamental underlying chemistry requires elucidating. Here, three mechanisms proposed to account for low-salinity enhanced oil recovery in sandstone reservoirs are investigated using molecular dynamic simulations. The mechanisms probed are electric double layer expansion, multicomponent ionic exchange and pH effects arising at clay mineral surfaces. Simulations of smectite basal planes interacting with uncharged non-polar decane, uncharged polar decanoic acid and charged Nadecanoate model compounds are used to this end. Various salt concentrations of NaCl are modelled: 0% , 1% , 5% and 35% to determine the role of salinity upon the three separate mechanisms. Furthermore, the initial oil/water-wetness of the clay surface is modeled. Results show that electric double layer expansion is not able to fully explain the effects of low-salinity enhanced oil recovery. The pH surrounding a clays basal plane, and hence the protonation and charge of acid molecules is determined to be one of the dominant effects driving low-salinity EOR. Further, results present that the presence of calcium cations can drastically alter the oil wettability of a clay ⇤To whom correspondence should be addressed mineral surface. Replacing all divalent cations with monovalent cations through multicomponent cation exchange dramatically increases the water wettability of a clay surface, and will increase EOR.

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Comparison of molecular dynamics simulations with triple layer and modified Gouy–Chapman models in a 0.1 M NaCl–montmorillonite system

Cited by 125 publications

References 60 publications

Porosities accessible to HTO and iodide on water-saturated compacted clay materials and relation with the forms of water: A low field proton NMR study

Porosities accessible to HTO and iodide on water-saturated compacted clay materials and relation with the forms of water: A low field proton NMR study

Dependence of spectral‐induced polarization response of sandstone on temperature and its relevance to permeability estimation

Molecular Dynamic Simulations of Montmorillonite–Organic Interactions under Varying Salinity: An Insight into Enhanced Oil Recovery

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