Journal ArticleDOI
The hydration of periclase: atomistic insights from quantum-chemical look
TLDR
In this paper, a density functional theory study has been carried out to investigate the hydration kinetics of periclase (MgO) through the interaction between water and pericloase (0, 0, 1) and (1, 1, 1), 1) surfaces.About:
This article is published in Chemical Physics.The article was published on 2020-04-01. It has received 4 citations till now. The article focuses on the topics: Adsorption & Hydration reaction.read more
Citations
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Journal ArticleDOI
Molecular dynamics study of confined water in the periclase-brucite system under conditions of reaction-induced fracturing
Marthe Grønlie Guren,Henrik Andersen Sveinsson,Anders Hafreager,Bjørn Jamtveit,Anders Malthe-Sørenssen,François Renard,François Renard +6 more
TL;DR: In this article, the behavior of a water film confined between periclase or brucite surfaces subject to compressive stress was studied by performing molecular dynamics simulations using the ClayFF force field and the single point charge (SPC) water model.
Journal ArticleDOI
Fourier-transform infrared and X-ray diffraction analyses of the hydration reaction of pure magnesium oxide and chemically modified magnesium oxide
TL;DR: In this paper, the role of Li compounds in the hydration of MgO has not been discussed in detail, however, X-ray diffraction (XRD) and Fourier transform infrared (FT-IR) techniques were used to analyze the effects of adding the Li compounds.
Journal ArticleDOI
Reservoir Properties Alteration in Carbonate Rocks after In-Situ Combustion
Aliya Mukhametdinova,Tagir Karamov,Evgeny Popov,A. A. Burukhin,Elena Kozlova,G. A. Usachev,Alexey Cheremisin +6 more
TL;DR: In this paper , the results of three combustion tube tests (classic ISC and consecutive hot-water treatment ISC) involving actual field core samples were presented as a part of laboratory modeling of in-situ combustion (ISC) experiments on cores from carbonate heavy oil fields.
Journal ArticleDOI
Self-assembled micro-nano flower-like/spherical magnesium hydroxide for heat-energy storage
TL;DR: In this article , porous structures are introduced into pure magnesium oxide materials to increase their specific surface area and enrich their pores, thereby increasing their hydration rate and conversion, which has potential for use in heat storage systems.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
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