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Phase diagrams of gas hydrates: molecular simulation studies
P. 175–185.
Smirnov G. S., Stegailov V.
In this work, we perform coexistence simulations of methane hydrates for pressures up to 5000 bar for different water models. We calculate the kinetic stability boundary of the superheated metastable sI structure and analyze the effects of the heating rate, system size and cage occupancy. We also report molecular dynamics simulation of several possible structuresfor the new hydrogen hydrate clathrate. We show the strength of molecular simulation as a supplement tool for the analysis of experimental data. © 2015 by Nova Science Publishers, Inc. All rights reserved.
Tararushkin E., Ruban A., Bu H. et al., Journal of Molecular Liquids 2026 Vol. 448 Article 129359
This study investigates the molecular mechanisms governing ammonium interactions with glauconite, a potassium- and iron-rich phyllosilicate, focusing on the structure and dynamics of aqueous NH4NO3 solutions confined at mineral interfaces. Glauconite-ammonium nanocomposites (GANs) were prepared with varying ammonium concentrations and characterized by X-ray diffraction, Fourier transform infrared spectroscopy, transmission electron microscopy, scanning electron microscopy, Brunauer-Emmett-Teller method, ...
Added: February 9, 2026
Kuzovnikov M., Antonov Vladimir E., Kulakov V. et al., PHYSICAL REVIEW MATERIALS 2023 Vol. 7 No. 2 Article 024803
Zirconium trihydride and, for comparison, trideuteride with hexagonal close-packed (hcp) metal lattices
were synthesized at a hydrogen/deuterium pressure of 9 GPa and a temperature of 873 K using toroid-type
high-pressure chambers. After a rapid cooling (quenching) to 100 K and lowering the pressure to atmospheric,
the quenched sample was removed from the chamber and studied by hot extraction ...
Added: February 13, 2024
Tararushkin E., Pisarev V., Kalinichev A. G., Minerals 2023 Vol. 13 No. 3 Article 408
The behavior of brucite over wide ranges of temperatures and pressures is of great interest
for fundamental geochemistry and geophysics. Brucite layers and their octahedral Mg(OH)6 structural
units constitute an important structural part of layered dense magnesium hydrous silicates
(DMHS), which play a major role in mineral equilibria controlling water balance in the subduction
zones of the upper mantle. ...
Added: April 23, 2023
Iskrina A., Bobrov A., Spivak A. et al., Journal of Physics and Chemistry of Solids 2022 Vol. 171 Article 111031
Synchrotron-based high-pressure single-crystal X-ray diffraction experiments were conducted on a new CaFe1.2Al0.8O4 phase at ambient temperature and up to a maximum pressure of 61 GPa. Crystals of CaFe1.2Al0.8O4 were synthesized at 24 GPa and 1500 °C. This phase has orthorhombic unit cell parameters (a = 8.9785(1) Å, b = 2.9158(1) Å, c = 10.4253(6) Å, V = 286(3) Å3, Z = 8), crystallizes with a space group Pnma, ...
Added: October 26, 2022
Alexey V. Kuzmin, Meletov K., Salavat S. Khasanov et al., Journal of Physical Chemistry C 2021 Vol. 125 No. 30 P. 16576–16582
The pressure-induced charge transfer in a molecular complex of fullerene with ferrocene, C60·{Fe2+(η5 -C5H5)2•}2, was studied by ab initio calculations, single-crystal X-ray diffraction analysis, and Raman spectroscopy at pressures up to 5.3 GPa. The calculations based on high-pressure crystal structure data, performed by the fragment molecular orbital method and hybrid density functional level chemistry, show ...
Added: October 21, 2022
Alexey V. Kuzmin, Meletov K., Faraonov M., Journal of Physical Chemistry C 2022 Vol. 126 No. 7 P. 3688–3695
X-ray diffraction, optical spectroscopy, and numerical calculations were carried out on pristine ferrocene Fe2+(η5-C5H5)2– single crystals under various pressure/temperature conditions. Structural data were obtained at room temperature and pressures up to 6.5 GPa as well as at ambient pressure and low temperatures up to 100 K. The iron–carbon bond length (l = 2.043 Å under ...
Added: October 21, 2022
Titov I., Стройлов В. С., Русина П. В. et al., Russian Chemical Reviews 2021 Vol. 90 No. 7 P. 831–867
The review aims to present a classification and applicability analysis of methods for preliminary molecular modelling for targeted organic, catalytic and biocatalytic synthesis. The following three main approaches are considered as a primary classification of the methods: modelling of the target – ligand coordination without structural information on both the target and the resulting complex; ...
Added: December 24, 2021
V. E. Antonov, Bazhenov A. V., Bashkin I. O. et al., Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques 2020 Vol. 14 No. 5 P. 995–1002
This paper is a brief summary of the results of long-term experimental studies of C60Hx hydrofullerites
with a hydrogen content of up to x ~ 60 or more, obtained by loading C60 fullerites with hydrogen at
pressures up to 9 GPa and temperatures up to 500°C. Basically, this is an overview of already published data.
Some results for ...
Added: November 17, 2021
Antonov V., Gurev V., Kulakov V. et al., PHYSICAL REVIEW MATERIALS 2019 Vol. 3 No. 11 Article 113604
An isobar x(T) of deuterium solubility in iron is constructed at P = 6.3 GPa and 100 ≤ T ≤ 800 °C based on the results of thermal desorption analysis of FeDx samples produced by quenching under high D2 pressure to the temperature of liquid nitrogen. The experiment confirms the value of x = 0.64 ...
Added: October 24, 2021
Kuzovnikov M., Antonov V., Ivanov A. et al., International Journal of Hydrogen Energy 2021 Vol. 46 No. 39 P. 20630–20639
Powder samples of TaH0.89 and TaD0.96 are synthesized under a hydrogen (deuterium) pressure of 2.8 GPa and a temperature of 250 °C, then quenched to the liquid nitrogen temperature, recovered to ambient pressure and studied by neutron diffraction (ND) and inelastic neutron scattering (INS). The ND study shows that both hydrogen and deuterium atoms occupy ...
Added: October 24, 2021
Tabakmakher V., Gigolaev A., Peigneur S. et al., Biophysical Journal 2021 Vol. 120 No. 12 P. 2471–2481
ɑ-Hairpinins are a family of plant defense peptides with a common fold presenting two short ɑ-helices stabilized by two invariant S–S-bridges. We have shown previously that substitution of just two amino acid residues in a wheat ɑ-hairpinin Tk-AMP-X2 leads to Tk-hefu-2 that features specific affinity to voltage-gated potassium channels KV1.3. Here, we utilize a combined ...
Added: May 18, 2021
Priezjev N., Metals 2021 Vol. 11 P. 67
The effect of tensile stress applied during cooling of binary glasses on the potential energy states and mechanical properties is investigated using molecular dynamics simulations. We study the three-dimensional binary mixture that was first annealed near the glass transition temperature and then rapidly cooled under tension into the glass phase. It is found that at ...
Added: December 30, 2020
Kondratyuk N., Pisarev V., Ewen J., Journal of Chemical Physics 2020 Vol. 153 No. 15 P. 154502
Computational predictions of the high-pressure viscosity of hydrocarbon mixtures could help to accelerate the development of fuels and lubricants with improved performance. In this study, we use molecular dynamics simulations to study the viscosity and density of methylcyclohexane, 1-methylnaphthalene, and their binary mixtures at 323 K and pressures of up to 500 MPa. The simulation ...
Added: October 26, 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
Priezjev N., Journal of Non-Crystalline Solids 2021 Vol. 556 Article 120562
The influence of static stress and alternating loading direction on
the potential energy and mechanical properties of amorphous alloys
is investigated using molecular dynamics simulations. The model
glass is represented via a binary mixture which is first slowly
annealed well below the glass transition temperature and then
subjected to elastostatic loading either along a single direction or
along two and three ...
Added: August 9, 2020
Priezjev N., Journal of Non-Crystalline Solids 2020 Vol. 548 P. 120324
Added: June 16, 2020
Пахомов А., Фролова А., Табакмахер В. et al., Journal of Photochemistry and Photobiology B: Biology 2020 Vol. 206 P. 111853
The precise positioning of catalytic amino acids against the substrate in an enzyme active site is a crucial factor in biocatalysis. Biosynthesis of the chromophores of fluorescent proteins (FPs) is an autocatalytic process that must conform to these requirements. Here, we show that, in addition to the internal amino acid residues in the proximity of ...
Added: June 10, 2020
Kalikin N., Kurskaya M. V., Ivlev D. V. et al., Journal of Molecular Liquids 2020 Vol. 311 Article 113104
In this paper we present our study of carbamazepine solubility in supercritical carbon dioxide. We have calculated the solubility values along two isochores corresponding to the CO2 densities ρ = 1.1ρcr(CO2) and ρ = 1.3ρcr(CO2), where ρcr(CO2) is the critical density of CO2, in the temperature range from 313 to 383 K, as well as ...
Added: April 9, 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
Gurina D., Budkov Y., Kiselev M. G., Materials 2019 Vol. 12 No. 20 P. 3315
The swelling of a poly (methyl methacrylate) in supercritical carbon dioxide was studied by means of full atomistic classical molecular dynamics simulation. In order to characterize the polymer swelling, we calculated various properties related to the density, structure, and dynamics of polymer chains as a function of the simulation time, temperature, and pressure. In addition, ...
Added: October 11, 2019
Priezjev N., Journal of Non-Crystalline Solids 2019 Vol. 525 P. 119683
The effect of alternating shear orientation during cyclic loading on the relaxation dynamics in disordered solids is examined using molecular dynamics simulations. The model glass was initially prepared by rapid cooling from the liquid state and then subjected to cyclic shear along a single plane or periodically alternated in two or three dimensions. We showed ...
Added: August 19, 2019
A.Usoltsev, Садаков А. В., Physical Review B: Condensed Matter and Materials Physics 2018 Vol. 97 No. 134508 P. 134508-1–134508-9
While the layered 122 iron arsenide superconductors are highly anisotropic, unconventional, and exhibit several forms of electronic orders that coexist or compete with superconductivity in different regions of their phase diagrams, we find in the absence of iron in the structure that the superconducting characteristics of the end member BaPd2As2 are surprisingly conventional. Here we ...
Added: February 12, 2019