?
Identification of montmorillonite particle edge orientations by atomic-force microscopy
Applied Clay Science. 2020. Vol. 186. Article 105442.
Kraevsky S. V., Tournassat C., Vayer M., Warmont F., Grangeon S., Ngouana-Wakou B. F., Kalinichev A. G.
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 frequently occurring montmorillonite edge surfaces to the total edge surface area. Edge surfaces normal to the [110] and [010] crystallographic directions are found to be the most abundant (~60% and ~20%, respectively), in agreement with previous estimations.
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
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
Pouvreau M., Greathouse J. A., Cygan R. T. et al., Journal of Physical Chemistry C 2019 Vol. 123 P. 11628-11638
Toward the development of classical force fields for the accurate modeling of clay mineral-water systems, we have extended the use of metal–O–H (M–O–H) angle bending terms to describe surface Si–O–H bending for hydrated kaolinite edge structures. Kaolinite, comprising linked octahedral Al and tetrahedral Si sheets, provides a rigorous test by combining aluminol and silanol groups ...
Added: November 2, 2019
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
Loganathan N., Bowers G. M., Ngouana-Wakou B. F. et al., Physical Chemistry Chemical Physics 2019 Vol. 21 P. 6917-6924
The interactions among fluid species such as H2O, CO2, and CH4 confined in nano- and meso-pores in shales and other rocks is of central concern to understanding the chemical behavior and transport properties of these species in the earth’s subsurface and is of special concern to geological C-sequestration and enhanced production of oil and natural ...
Added: November 2, 2019
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
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
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
Ay A. N., Zumreoglu-Karan, B., Kalinichev A. G. et al., Journal of Porous Materials 2020 Vol. 27 P. 735-743
Magnetic nanocomposites involving tetraborate ion (TB)-intercalated Mg–Al-layered double hydroxide (LDH) shell supported on magnesium ferrite core particles are synthesized, characterized, and compared with their non-magnetic analogues. The compositions of the obtained nanocomposites were determined and structural investigations were made by powder X-ray diffraction and Fourier transform infrared spectroscopy. Particle characteristics were examined by size distribution, ...
Added: February 26, 2020
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
Syomin B., Самуйленко А. Я., Эпизоотология, иммунобиология, фармакология и санитария 2017 № 1 С. 48-56
The review deals with the latest approaches which are used for the development of modern vaccines. Vaccinomics as a tool to design the vaccines which determined by immunome is discussed here on example of actual foreign researches and authors' own studies. ...
Added: March 1, 2017
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
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
Михалева М. Г., Втюрина Д. Н., Сарвадий С. ю. et al., Труды БГТУ. Серия 2: Химические технологии, биотехнология, геоэкология 2019 № 1 С. 67-71
In this paper, the results of tests on the roughness index of fibrous semi-finished products and paper intended for the production of mass types of products (packaging materials, printing publications) performed by direct (atomic force microscopy). This indicator was measured by direct (atomic force microscopy) and indirect methods (Bendsen method). It is shown that the ...
Added: October 21, 2020
Gurina D., Budkov Y., Kiselev M. G., Journal of Physical Chemistry B 2020 Vol. 124 No. 38 P. 8410-8417
Fully atomistic molecular dynamics simulations are employed to study impregnation of the poly(methyl methacrylate) (PMMA) matrix with carbamazepine (CBZ) in supercritical carbon dioxide. The simulation box consists of 108 macromolecules of the polymer sample with the polymerization degree of 100, 57 molecules of CBZ, and 242,522 CO2 molecules. The simulation is performed at 333 K and ...
Added: September 16, 2020
Gavryushkin P., Belonoshko Anatoly B., Sagatov N. et al., Crystal Growth & Design 2021 Vol. 21 No. 1 P. 65-74
Using molecular dynamics simulation and evolutionary metadynamic calculations, a series of structures were revealed that possessed enthalpies and Gibbs energies lower than those of aragonite but higher than those of calcite. The structures are polytypes of calcite, differing in the stacking sequence of close-packed (cp) Ca layers. The two- and six-layered polytypes have hexagonal symmetry P6322 ...
Added: January 21, 2021
Syomin B., Ветеринария и кормление 2014 Т. 6 С. 50-51
The work reveals the possibility of purification of recombinant nanoparticles from bacterial lysates without the use of ultracentrifugation ...
Added: September 27, 2017
Lohan S., Konshina A. G., Efremov R. et al., Journal of Medicinal Chemistry 2023 Vol. 66 No. 1 P. 855-874
A series of small (7- to 12-mer) amphipathic cationic peptides were designed and synthesized with the ultimate goal of creating a set of short helical peptides with broad-range bactericidal activity and good selectivity toward the bacterial cells. Activity analysis identified a lead 12-mer peptide 8b with broad spectrum activity against Gram-positive (MIC=3.1-6.2 µg/mL) and Gram-negative ...
Added: February 21, 2023
Panina I., Balandin S., Tsarev A. et al., International Journal of Molecular Sciences 2023 Vol. 24 No. 2 P. 1
To date, a number of lantibiotics have been shown to use lipid II — a highly conserved peptidoglycan precursor in the cytoplasmic membrane of bacteria — as their molecular target. The α-component (Lchα) of the two-component lantibiotic lichenicidin (Lchα), previously isolated from the Bacillus licheniformis VK21 strain, seems to contain two putative lipid II binding ...
Added: February 21, 2023
Калмыкова Т. П., Костина Ю. В., Ильин С. О. et al., Высокомолекулярные соединения. Серия Б 2020 Т. 62 № 1 С. 68-80
Dispersions based on sodium hyaluronate and hydroxyapatite, which is synthesized both by the classical method in an aqueous medium to obtain submicron particles and in a bioactive hyaluronan medium with the formation of nanosized particles, are obtained. The synthesized hydroxyapatite nanoparticles have a complex structure based on a monodentate complex hyaluronan–Ca2+ which remains in the dispersion ...
Added: January 29, 2023
Kalinichev A. G., , in : Computational Modeling in Clay Mineralogy. Vol. 3.: Bari : Digilabs Pub., 2021. Ch. 2. P. 17-52.
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. ...
Added: September 5, 2021
М. : Энциклопедия, Инфра-М, 2017
The New Russian Encyclopedia is a fundamental reference publication in 18 volumes that characterizes nature, population, economy, history, science, art, technology and other important aspects. Contains about 60,000 articles, about 30,000 biographies, about 15,000 color illustrations, maps, charts, diagrams, tables. Leaves since 2003. ...
Added: October 31, 2018
М. : Энциклопедия, Инфра-М, 2018
The New Russian Encyclopedia is a fundamental reference publication in 18 volumes that characterizes nature, population, economy, history, science, art, technology and other important aspects. Contains about 60,000 articles, about 30,000 biographies, about 15,000 color illustrations, maps, charts, diagrams, tables. Leaves since 2003. ...
Added: October 28, 2018
Kirova E. M., Norman G., Pisarev V., Computational Materials Science 2020 Vol. 172 Article 109367
We present the results of the study of changes in liquid properties during ultrafast cooling. The molecular dynamics (MD) method is used, with aluminum melt as an example. Based on the changes in shear stress autocorrelation functions (SACF) with temperature in an ensemble of MD trajectories, we develop three approaches to the study of melt ...
Added: June 29, 2020