Advances in Molecular Simulation Studies of Clay Minerals

Cygan, Randall T.; Myshakin, Evgeniy M.

doi:10.1007/978-3-319-12661-6_9

Cited by 4 publications

(2 citation statements)

References 22 publications

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“…The XRD, SEM, and XPS results strongly confirmed the content of Fe 2+ in Mg 1– X Fe X (OH) 2 significantly influenced the composition and proportion of the evolution products. Hence, system energy and final state of R–Mg 1– X Fe X (OH) 2 were compared to explore the effects of Fe 2+ on evolutionary process based on the refined parameters of cell parameters. , …”

Section: Resultsmentioning

confidence: 99%

Evolution Process of Ferroan Brucite under Humid Conditions with CO₂ and O₂

Zhao,

et al. 2023

J. Phys. Chem. C

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Ferroan brucite, Mg 1−X Fe X (OH) 2 (0.05 < x < 0.35) was a common mineral product preserved in serpentinized peridotites. Studying the evolution of Mg 1−X Fe X (OH) 2 with different doping amounts of Fe 2+ was beneficial to reveal the role of Fe 2+ in forming different kinds of evolution products and the reasonable utilization of Mg 1−X Fe X (OH) 2 resources. In this study, Mg 1−X Fe X (OH) 2 with x being 0.05, 0.1 0.15, 0.2, and 0.3 were successfully prepared, characterized, and structurally refined in detail. The evolution products of Mg 1−X Fe X (OH) 2 in the presence of H 2 O, CO 2 , and O 2 were clearly investigated to assess the evolution process and the role of Fe 2+ . The evolution products were mainly CO 3 2− intercalated MgFe-layered double hydroxides (MgFe−CO 3 2− -LDHs) and MgCO 3 •3H 2 O. The content of MgFe− CO 3 2−-LDHs in the evolution products increased with the Fe 2+ doping content increased. While the content of MgCO 3 •3H 2 O changed in the opposite direction and completely disappeared as the doping content of Fe 2+ was 20%. Accordingly, the evolution mechanism of Mg 1−X Fe X (OH) 2 was afforded based on various characterization and calculation on the deformation and system energy of the products by molecular simulation. In the evolution process, the oxidization of Fe 2+ to Fe 3+ in Mg 1−X Fe X (OH) 2 by O 2 forced the entrance of CO 3 2− into the interlayers. Meanwhile, high content of doping Fe 2+ in Mg 1−X Fe X (OH) 2 resulted in the easy formation of MgFe−CO 3 2− -LDHs. Correspondingly, the change of surface charge, magnetic property, and adsorption ability toward Congo red was tested after evolution.

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Section: Resultsmentioning

confidence: 99%

Evolution Process of Ferroan Brucite under Humid Conditions with CO₂ and O₂

Zhao,

et al. 2023

J. Phys. Chem. C

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“…A quantitative description of the interactions with brucite surface of water molecules and the suite of ions (H + , HCO 3 – , CO 3 2– , Mg 2+ , MgOH + , MgHCO 3 + ) in aqueous media is essential to the understanding of brucite dissolution in the context of mineral carbonation. − With the advent and maturity of current molecular mechanics and quantum chemistry computational methods, a range of possibilities is opening up to gain insights with atomic-scale resolution on the material structure, the nature of adsorption sites, and the accompanying surface complexes forming on mineral surfaces. − The structure and properties of multiple-layer hydroxylated sheet minerals have been the subject of many studies including interfacial and bulk properties of layered minerals, structure and bonding properties, and interaction of various species with the mineral surfaces. ,,− Molecular dynamics (MD) simulations have also been used to highlight the dependence of brucite dehydroxylation on its cleavage planes . Likewise, it was reported that any free space on the brucite (001) surface can turn into a diffusion channel for hydroxide ions and protons in contact with aqueous solution .…”

Section: Introductionmentioning

confidence: 99%

Surface Speciation of Brucite Dissolution in Aqueous Mineral Carbonation: Insights from Density-Functional Theory Simulations

Azizi

Larachi

2019

J. Phys. Chem. A

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Aqueous mineral carbonation of brucite is an important mineralization route for carbon capture and sequestration. Prerequisite to mineral carbonation are the simultaneous CO 2 absorption and brucite dissolution which imply, in the first place, the formation and release in the liquid phase of CO 3 2− , HCO 3 − , Mg 2+ , MgOH + , and MgHCO 3 + ions. To gain insights on the nature of adsorption sites and resulting surface complexes, the affinity of water and of dissolved species for pristine and partially dissolved brucite (001) cleaved surfaces in aqueous mineral carbonation has been investigated using densityfunctional theory (DFT) simulations. The species' affinity for uptake by the brucite (001) surface is predicted to obey the trend: Mg 2+ > MgHCO 3 + > MgOH + > HCO 3 − > CO 3 2− , whereas the surface acid/ base behavior controls affinity following the order: dehydroxylated (001) surface > deprotonated (001) surface > neutral and protonated (001) surfaces. Covalent bonds have been predicted for the following (charge-determining) ion-( 001) brucite surface sites: CO 3 2− ≡ dehydroxylated site, HCO 3 − ≡ dehydroxylated site, MgOH + ≡ dehydroxylated/deprotonated sites, MgHCO 3 + ≡ dehydroxylated/ (de)protonated sites, and Mg 2+ ≡ neutral/(de)protonated/dehydroxylated sites. Congruent dissolution of (001) brucite surface leads to a diverse population of coordination-deficient Mg and O centers which are more active to form covalently bonded surface complexes with aqueous CO 3 2− , HCO 3 − , Mg 2+ , MgOH + , MgHCO 3 + as compared to the undissolved surface. However, although affinity of the altered surfaces for dissolved ions increases conspicuously, the same affinity trend is predicted for the dissolving surfaces as compared to the pristine (001) brucite surface.

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