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Atomistic modeling of clays and related nanoporous materials with ClayFF force field
Ch. 2. P. 17-52.
Kalinichev A. G.
The Chapter is based on the material of two invited lectures given by the author at the AIPEA School for Young Scientists “Computational Modeling In Clay Mineralogy”, Granada, Spain, July 2017, and the Workshop “Argilla Studium-2019”, Moscow, Russia, November 2019.
Cygan R. T., Greathouse J. A., Kalinichev A. G., Journal of Physical Chemistry C 2021 Vol. 125 No. 32 P. 17573-17589
As a general-purpose force field for molecular simulations of layered materials and their fluid interfaces, Clayff continues to see broad usage in atomistic computational modeling for numerous geoscience and materials science applications due to its (1) success in predicting properties of bulk nanoporous materials and their interfaces, (2) transferability to a range of layered and ...
Added: September 5, 2021
Bari : Digilabs Pub., 2021
ASYS, the AIPEA School for Young Scientists. ASYS was successfully convened at the Andalusian Institute of
Earth Sciences (CSIC-UGR, Granada, Spain) on July 15 and 16, 2017, under the supervision of Dr. Claro Ignacio
Sainz Díaz, researcher of this centre, and in close connection to the 16th International Clay Conference in Granada
(ICC 2017). Young and not so-young ...
Added: September 5, 2021
Loganathan N., Bowers G. M., Yazaydin A. O. et al., Journal of Physical Chemistry C 2018 Vol. 122 No. 41 P. 23460-23469
The intercalation of H2O, CO2, and other fluid species in expandable clay minerals (smectites) may play a significant role in controlling the behavior of these species in geological C-sequestration and enhanced petroleum production and has been the subject of intensive study in recent years. This paper reports the results of a computational study of the ...
Added: October 20, 2018
Loganathan N., Yazaydin A. O., Bowers G. M. et al., Journal of Physical Chemistry C 2017 Vol. 121 No. 44 P. 24527-24540
Grand Canonical Molecular Dynamics (GCMD) simulations were performed to investigate the intercalation of CO2 and H2O molecules in the interlayers of the smectite clay, Na-hectorite, at temperatures and pressures relevant to petroleum reservoir and geological carbon sequestration conditions and in equilibrium with H2O-saturated CO2. The computed adsorption isotherms indicate that CO2 molecules enter the interlayer ...
Added: November 11, 2017
Kraevsky S. V., Tournassat C., Vayer M. et al., Applied Clay Science 2020 Vol. 186 Article 105442
Statistical information on the edge surface area and edge crystallographic orientation of clay nanoparticle surfaces is essential for proper accounting of the protonation-deprotonation reactions as a part of mechanistic surface complexation models. A combination of atomic-force microscopy (AFM) measurements and molecular dynamics computer simulations made it possible to quantify the relative contributions of the most ...
Added: February 26, 2020
Loganathan N., Bowers G. M., Yazaydin A. O. et al., Journal of Physical Chemistry C 2018 Vol. 122 No. 8 P. 4391-4402
In situ XRD and NMR experiments combined with molecular dynamics simulations using the grand canonical ensemble (GCMD) show that cation size, charge and solvation energy play critical roles in determining the interlayer expansion of smectite clay minerals when exposed to dry supercritical CO2 under conditions relevant to the earth’s upper crust, petroleum reservoirs, and geological ...
Added: May 31, 2018
Mishra R. K., Kunhi Mohamed A., Geissbühler D. et al., Cement and Concrete Research 2017 Vol. 102 P. 68-89
This paper reviews atomistic force field parameterizations for molecular simulations of cementitious minerals, such as tricalcium silicate (C3S), portlandite (CH), tobermorites (model C-S-H). Computational techniques applied to these materials include classical molecular simulations, density functional theory and energy minimization. Such simulations hold promise to capture the nanoscale mechanisms operating in cementitious materials and guide in ...
Added: November 11, 2017
Волгоград : Волгоградский государственный технический университет, 2014
This edition presents abstracts of the reports of the participants of the VI International conference "Advanced materials and technologies - 2014" ...
Added: March 11, 2015
Ischenko A. A., Lazov M. A., Mironova E. V. et al., Fine Chemical Technologies 2023 Vol. 18 No. 2 P. 135-167
The main aim of this review is to summarize the existing knowledge on the use of X-ray photoelectron spectroscopy (XPS) for the characterization of nanoparticles and nanomaterials. Results. XPS or electron spectroscopy for chemical analysis can provide information on the qualitative and quantitative composition, valence states of the elements of the samples under study, the ...
Added: December 24, 2023
Zelenina A. I., Gordeev I. S., Kolotova L., Journal of Non-Crystalline Solids 2023 Vol. 606 Article 122215
Plasmonic nanoobjects have many applications from biosensors to electronic device components. The most promising method for obtaining such objects is the laser printing method due to the possibility of controlling the resulting structure by experimental conditions. In this work, the influence of laser printing initial parameters and Al content on silicon-aluminum nanoparticles (NPs) structure were investigated by a combination ...
Added: June 28, 2023
Yu K. B., Bowers G. M., Loganathan N. et al., Energy & Fuels 2021 Vol. 35 No. 20 P. 16515-16526
As global energy demand increases, natural gas recovery from source rocks is attracting considerable attention since recent development in shale extraction techniques has made the recovery process economically viable. Kerogens are thought to play an important role in gas recovery; however, the interactions between trapped shale gas and kerogens remain poorly understood due to the ...
Added: November 3, 2021
Androniuk I., Kalinichev A. G., Applied Geochemistry 2020 Vol. 113 Article 104496
Due to their high durability and immobilization properties, cementitious materials have found a considerable application in the design and construction of radioactive waste repositories in the last decades. During cement paste production, organic additives are introduced to modify various properties of cement. The presence of such organic complexants may negatively affect the immobilizing properties of ...
Added: February 26, 2020
Stegailov V., Dlinnova E., Ismagilov T. et al., International Journal of High Performance Computing Applications 2019 Vol. 33 No. 3 P. 507-521
In this paper, we describe the Desmos supercomputer that consists of 32 hybrid nodes connected by a low-latency highbandwidth Angara interconnect with torus topology. This supercomputer is aimed at cost-effective classical molecular dynamics calculations. Desmos serves as a test bed for the Angara interconnect that supports 3D and 4D torus network topologies, and verifies its ...
Added: November 11, 2018
Panov D., Doludenko I. M., Zagorskiy D. L. et al., Поверхность. Рентгеновские, синхротронные и нейтронные исследования 2021 Т. 15 С. 162-167
The dependence of the structure and composition of nanowires made from FeCo and FeNi alloys on the composition of the electrolyte and the conditions of preparation by the method of matrix synthesis is established. FeNi nanowires contain significantly more iron than is contained in the growth solution, while in the case of FeCo, the composition ...
Added: June 28, 2022
Damodaran K., Delaye J. -., Kalinichev A. G. et al., Acta Materialia 2022 Vol. 225 Article 117478
The role of Al in aluminosilicate glasses remains somewhat a mystery: at low concentrations, it increases the resistance to hydrolysis of the glass, whereas at high concentrations an opposite effect is observed. To understand the origin of the phenomenon on a fundamental atomistic scale, we performed 577 MD simulations and applied potential mean force (PMF) ...
Added: December 10, 2021
Grekov D. I., Suzuki-Muresan T., Kalinichev A. G. et al., Physical Chemistry Chemical Physics 2020 Vol. 22 No. 29 P. 16727-16733
The ability of smectite clays to incorporate gases in their interlayers is shown to be conditioned by interlayer spacing, depending, in turn, on phyllosilicate layer composition and effective size of the charge-balancing cations. As illustrated by earlier in situ X-ray diffraction and spectroscopic characterization of the gas/clay interface, most smectites with small-size charge-balancing cations, such ...
Added: October 25, 2020
Loganathan N., Yazaydin A. O., Bowers G. M. et al., Journal of Physical Chemistry C 2020 Vol. 124 P. 2490-2500
We performed constant reservoir composition molecular dynamics (CRC-MD) simulations at 323 K and 124 bar to quantitatively study the partitioning of fluid species between the nano- and mesopores of clay and a bulk reservoir containing an equimolar mixture of CO2 and CH4. The results show that the basal (001) and protonated edge (010) surfaces of ...
Added: February 26, 2020
Уфа : РИЦ БашГУ, 2022
The presented materials of the conference discuss in detail the latest results and open problems of complex analysis and theory of functions, spectral theory of operators, mechanics, theoretical physics and radiophysics, electronics and nanophysics, materials science and nanomaterials, geophysics and applied physics, as well as problems of modern teaching methods. The materials of the collection ...
Added: March 23, 2023
Омельченко О. Д., Грибкова О. Л., Тамеев А. Р. et al., Физикохимия поверхности и защита материалов 2014 Т. 50 № 5 С. 512-518
Two techniques of manufacturing a nanocomposite based on a complex of polyaniline with polymer acid and graphene are proposed. The electric conductivity of thin nanocomposite layers is higher than that of a polymer complex of polyaniline and strongly depends on the degree of oxidation of graphene. An explanation of the effect is suggested that takes ...
Added: February 28, 2015
Grekov D. I., Kalinichev A. G., Suzuki-Muresan T. et al., Journal of Physical Chemistry C 2021 Vol. 125 No. 21 P. 11499-11507
The amount and size of the charge-balancing cations on the exposed faces of clay particles are supposed to be one of the key factors affecting the specificity of adsorption of gases at clay surfaces. However, the trends characterizing the thermodynamics of gas adsorption, reported for different members of 2:1 phyllosilicate phases, do not systematically follow ...
Added: September 5, 2021
Prutskov G. V., Ковальчук М. В., Пашаев Э. М. et al., В кн. : Нанотехнологии функциональных материалов (НФМ’14): Труды международной научно-технической конференции. : СПб. : Издательство Санкт-Петербургского политехнического университета, 2014. С. 423-423.
В статье приводится исследование структур различных новых функциональных материалов, таких как эпитаксиальные слои оксида европия на кремнии или гетероструктуры на основе твердых растворов вида InP/AlGaAs/InAs/InGaAs/InAlAs при помощи методов высокоразрешающей рентгеновской дифракции и рентгеновской рефлектометрии. Полученные этими методиками результаты показали хорошее согласование как друг с другом, так и с другими методами изучения структурного совершенства материалов, такими как ...
Added: December 25, 2014
Szczerba M., Kalinichev A. G., Kowalik M., Applied Clay Science 2020 Vol. 188 P. 105497
The siloxane surface of uncharged clays is known to be hydrophobic, which is supported by strong experimental and theoretical evidence. For the siloxane surface of charged clays, like smectites, the picture is not as clear. We are aiming to clarify this issue by molecular simulations in which smectite surface hydrophobicity is quantified through the separate ...
Added: February 26, 2020
Kolotova L., Starikov S., Journal of Nuclear Materials 2017 Vol. 495 P. 111-117
In irradiation of swift heavy ions, the defects formation frequently takes place in crystals. High energy
transfer into the electronic subsystem and relaxations processes lead to the formation of structural
defects and cause specific effects, such as the track formation. There is a large interest to understanding
of the mechanisms of defects/tracks formation due to the heating of ...
Added: January 28, 2022
Mutisya S. M., Kalinichev A. G., Minerals 2021 Vol. 11 No. 5 Article 509
Geological carbon capture and sequestration (CCS) is a promising technology for curbing the global warming crisis by reduction of the overall carbon footprint. Degradation of cement wellbore casings due to carbonation reactions in the underground CO2 storage environment is one of the central issues in assessing the long-term success of the CCS operations. However, the ...
Added: September 5, 2021