Solution of the nonlinear Poisson–Boltzmann equation: Application to ionic diffusion in cementitious materials

Arnold, J.; Kosson, David S.; Garrabrants, Andrew C.; Meeussen, J.C.L.; Sloot, H.A. van der

doi:10.1016/j.cemconres.2012.10.013

Cited by 13 publications

(10 citation statements)

References 38 publications

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“…The electrical double layer (EDL) at solid-water interfac-esthe layer of interfacial water and electrolyte ions that screen surface chargeis a ubiquitous feature of natural and engineered systems containing water and colloids, nanoparticles, or nanopores. It plays important roles in nanofluidics, 1,2 nanofiltration, 3 molecular biology, 4,5 colloidal mechanics, 6,7 catalysis, 8 cement degradation, 9 aquatic geochemistry, 10,11 the phase transitions of water near solid surfaces, 12 and the poro-mechanics and transport properties of soils and sedimentary rocks. 13,14 The EDL is often conceptually subdivided into two regions: a Stern layer located within two water monolayers (~6 Å) of the interface in which ions adsorb as inner-and outersphere surface complexes (ISSC, OSSC) and a diffuse layer located beyond the first two water monolayers in which a diffuse cloud of ions screens the remaining uncompensated surface charge.…”

Section: Introductionmentioning

confidence: 99%

Stern Layer Structure and Energetics at Mica–Water Interfaces

et al. 2017

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International audienceThe screening of surface charge by dissolved ions at solid–liquid interfaces—in the region of interfacial fluid known as the electrical double layer (EDL)—plays a recurrent role in surface science, from ion adsorption to colloidal mechanics to the transport properties of nanoporous media. A persistent unknown in theories of EDL-related phenomena is the structure of the Stern layer, the near-surface portion of the EDL where water molecules and adsorbed ions form specific short-range interactions with surface atoms. Here, we describe a set of synchrotron X-ray reflectivity (XRR) experiments and molecular dynamics (MD) simulations carried out under identical conditions for a range of 0.1 M alkali chloride (Li-, Na-, K-, Rb-, or CsCl) solutions on the basal surface of muscovite mica, a mineral isostructural to phyllosilicate clay minerals and one of the most widely studied reference surfaces in interfacial science. Our XRR and MD simulation results provide a remarkably consistent view of the structure and energetics of the Stern layer, with some discrepancy on the fraction of the minor outer-sphere component of Rb and on the adsorption energetics of Li. The results of both techniques, along with surface complexation model calculations, provide insight into the sensitivity of water structure and ion adsorption to surface topography and the type of adsorbed counterion

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Section: Introductionmentioning

confidence: 99%

Stern Layer Structure and Energetics at Mica–Water Interfaces

et al. 2017

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“…Multon et al modeled the effect of alkali leaching by modeling alkali macro-diffusion and its effects on expansion of specimens [ 69 ]. While the model did include leaching effects, the simplified assumption of linear diffusion represent a contradiction with available literature data on alkali diffusion [ 70 , 71 , 72 ]. In addition, the phenomenological damage mechanics constitutive formulation of the model reduces also its capability to realistically capture all ASR expansion and damage aspects, not to mention its coupling with other phenomena.…”

Section: Introductionmentioning

confidence: 92%

Modeling Time-Dependent Behavior of Concrete Affected by Alkali Silica Reaction in Variable Environmental Conditions

2017

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Alkali Silica Reaction (ASR) is known to be a serious problem for concrete worldwide, especially in high humidity and high temperature regions. ASR is a slow process that develops over years to decades and it is influenced by changes in environmental and loading conditions of the structure. The problem becomes even more complicated if one recognizes that other phenomena like creep and shrinkage are coupled with ASR. This results in synergistic mechanisms that can not be easily understood without a comprehensive computational model. In this paper, coupling between creep, shrinkage and ASR is modeled within the Lattice Discrete Particle Model (LDPM) framework. In order to achieve this, a multi-physics formulation is used to compute the evolution of temperature, humidity, cement hydration, and ASR in both space and time, which is then used within physics-based formulations of cracking, creep and shrinkage. The overall model is calibrated and validated on the basis of experimental data available in the literature. Results show that even during free expansions (zero macroscopic stress), a significant degree of coupling exists because ASR induced expansions are relaxed by meso-scale creep driven by self-equilibriated stresses at the meso-scale. This explains and highlights the importance of considering ASR and other time dependent aging and deterioration phenomena at an appropriate length scale in coupled modeling approaches.

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“…During the past decade, one of the main driving forces in reactive transport modelling has been the ongoing global search for strategies of safe nuclear waste disposal [1][2][3][4][5][6][7][8][9]. Governmental agencies are taking great efforts to manage radioactive waste and to assess the risks of different disposal schemes.…”

Section: Accepted Manuscript 1 Introductionmentioning

confidence: 99%