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Dissociation of dinitrogen on iron clusters: a detailed study of the Fe16 + N2 case
Physical Chemistry Chemical Physics. 2021. Vol. 23. No. 3. P. 2166-2178.
Bole C., Gutsev G., Weiguo S., Xiaoyu K., Cheng L., Gutsev L., Aldoshin S., Ramachandran B.
Priority areas:
engineering science
Language:
English
Kolesnikov A. L., Georgi N., Budkov Y. et al., Langmuir 2018 Vol. 34 No. 25 P. 7575-7584
Here, we present a new model of adsorption-induced deformation of mesoporous solids. The model is based on a simplified version of local density functional theory in the framework of solvation free energy. Instead of density, which is treated as constant here, we used film thickness and pore radius as order parameters. This allows us to ...
Added: July 1, 2018
Kolesnikov A. L., Budkov Y., Gor G., Journal of Physical Chemistry C 2020 Vol. 124 No. 37 P. 20046-20054
Adsorption of fluids in nanoporous media causes mechanical stresses which results in deformation. This phenomenon is ubiquitous and its magnitude depends on the pore size and geometry. Adsorption and adsorption-induced deformation are typically modeled in slit-shape or convex (cylindrical or spherical) pores. However, many porous materials are composed of spherical grains, so that the pores ...
Added: August 13, 2020
Kolesnikov A. L., Budkov Y., Gor G., Journal of Chemical Physics 2020 Vol. 153 P. 194703-1-194703-10
Mesoporous materials play an important role both in engineering applications and in fundamental research of confined fluids. Adsorption goes hand in hand with the deformation of the absorbent, which has positive and negative sides. It can cause sample aging or can be used in sensing technology. Here, we report the theoretical study of adsorption-induced deformation ...
Added: November 18, 2020
Ionov A. M., Ageeva T., Golubev D. et al., Macroheterocycles 2018 Vol. 11 No. 2 P. 155-161
Synthesis of bismuth complexes of etioporphyrin II, protoporphyrin IX dimethyl ester and three tetraphenylporphyrin derivatives in which iodine atom is an extraligand, was carried out. Obtained compounds were characterized by mass spectrometry, UV-vis, 1H NMR spectroscopy, and HPLC. The study of X-ray spectra showed that bismuth valence is +3. Bismuth atom coordinates four nitrogen atoms ...
Added: December 10, 2020
Kolesnikov A. L., Uhlig H., Mollmer J. et al., Microporous and Mesoporous Materials 2017 Vol. 240 P. 169-177
A collection of porous silica based materials have been synthesized by pseudomorphic transformation of silica-gel, commonly used in chromatography, to an ordered MCM-41 type material. The modified materials exhibit a bimodal pore size distribution (4 nm of MCM-41 and 20 nm for silica gel) with slit type geometry of the unmodified silica material and a ...
Added: December 11, 2016
Leonid Surin, Journal of Chemical Physics 2018 Vol. 149 No. 22 P. 224305-1-224305-6
The microwave spectrum of the NH3–N2 van der Waals complex has been observed in a supersonic
molecular jet expansion via broadband (2-8 GHz) chirped-pulse Fourier-transform microwave spectroscopy.
Two pure rotational R(0) transitions (J = 1 - 0) with different hyperfine structure patterns
were detected. One transition belongs to the (ortho)-NH3–(ortho)-N2 nuclear spin isomer in the ground
K = 0 ...
Added: February 2, 2019
Belonoshko Anatoly B., Willman J., Williams A. et al., AIP Conference Proceedings 2020 Vol. 2272 No. 1 P. 070055-1-070055-5
We present a new quantum accurate Spectral Neighbor Analysis Potential (SNAP) machine-learning potential for simulating carbon under extreme conditions of dynamic compression (pressures up to 1 TPa and temperatures up to 10,000 K). The development of SNAP potential involves (1) the generation of the training database comprised of the consistent and meaningful set of first-principles ...
Added: January 21, 2021
Olloqui-Sariego J. L., Zakharova G., Poloznikov A. et al., Electrochimica Acta 2020 Vol. 351 P. 136465
A major challenge in the design of electrochemical biodevices is to achieve fast rates of electron exchange between proteins and electrodes. In this work, we show that a significant increase in the direct electron transfer rate between a graphite electrode and Tobacco Peroxidase takes place when a surface exposed leucine, located in the vicinity of ...
Added: July 22, 2020
Kalikin N., Oparin R. D., Kolesnikov A. L. et al., Journal of Molecular Liquids 2021 Vol. 334 Article 115997
We investigate a well-known phenomenon of the appearance of the crossover points, corresponding to the
intersections of the solubility isotherms of the solid compound in supercritical fluid. Opposed to
the accepted understanding of the existence of two fixed crossover points, which confine the region of
the inverse isobaric temperature dependence of the solubility, we have found that these ...
Added: April 8, 2021
Budkov Y., Journal of Molecular Liquids 2019 Vol. 276 P. 812-818
We present a nonlocal statistical field theory of a diluted solution of dipolar particles which are capable of
forming chain-like clusters in accordance with the ’head-to-tail’ mechanism. As in our previous study [Yu.A.
Budkov 2018 J. Phys.: Condens. Matter 30 344001], we model dipolar particles as dimers comprised of oppositely charged point-like groups, separated by fluctuating distance. ...
Added: December 19, 2018
Tikhomirova K., Tantardini C., Sukhanova E. et al., The Journal of Physical Chemistry Letters 2020 No. 11 P. 3821-3827
NaCl is one of the simplest compounds and was thought to be well-understood, and yet, unexpected complexities related to it were uncovered at high pressure and in low-dimensional states. Here, exotic hexagonal NaCl thin films on the (110) diamond surface were crystallized in the experiment following a theoretical prediction based on ab initio evolutionary algorithm USPEX. State-of-the-art ...
Added: May 8, 2020
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
Evlashin S., Fedorov F. S., Dyakonov P. V. et al., The Journal of Physical Chemistry Letters 2020 Vol. 11 No. 12 P. 4859-4865
Supercapacitors based on carbon nanomaterials are attracting much attention because of their high capacitance enabled by large specific surface area. The introduction of heteroatoms such as N or O enhances the specific capacitance of these materials. However, the mechanisms that lead to the increase in the specific capacitance are not yet well-studied. In this Letter, we ...
Added: June 4, 2020
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
Budkov Y., Journal of Physics: Condensed Matter 2019 Vol. 31 P. 078002-078003
We reply to the comment on our paper by Budkov (2018 J. Phys.: Condens. Matter 30 344001). ...
Added: January 4, 2019
Budkov Y., Kolesnikov A. L., Polymer Science - Series C 2018 Vol. 60 No. Supplement 1 P. 148-159
Theoretical models of the conformational behavior of flexible polymer chains in mixed solvents enunciated in the world literature during the last decade are critically reviewed. Models describing different mechanisms of coil-to-globule transitions in a good solvent induced by cosolvent addition are highlighted. Special attention is given to the analysis of theoretical approaches to describing the ...
Added: November 30, 2018
Kolesnikov A. L., Budkov Y., Barbosa G. D. et al., Fluid Phase Equilibria 2023 No. 564 Article 113567
Theoretical modeling of water adsorption in micro- and mesoporous materials remains a challenging problem for physical chemistry and chemical engineering despite its great importance for industrial applications. Here, we present the theoretical study of bulk and inhomogeneous water within the classical density functional theory. Our model includes all important intermolecular interactions, such as dispersion, association, ...
Added: August 30, 2022
Nikita S. Komarov, Tatiana V. Pavlova, Boris V. Andryushechkin, Journal of Physical Chemistry C 2019 Vol. 123 No. 45 P. 27659-27665
Scanning tunneling microscopy (STM), lowenergy electron diffraction (LEED), Auger electron spectroscopy (AES) and density functional theory (DFT) calculations have been used to investigate the I2 adsorption on the Ni(110) surface. Dissociative adsorption takes place rapidly to form a c(2×2) layer at iodine coverage of 0.5 ML. DFT calculations show that hollow sites are energetically preferable ...
Added: October 25, 2019
Möllmer J., Uhlig H., Lange M. et al., Journal of Alloys and Compounds 2021 Vol. 859 Article 157782
MgPd2 is an intermetallic compound with a reversible hydrogen uptake near ambient conditions. Hydrogenation occurs near room temperature at pressures below 0.1 MPa to form a hydrogen-rich MgPd2H0.88 phase. In this work, hydrogen sorption isotherms were measured at 283 K ≤ T ≤ 328 K as well as at a cryogenic temperature of 77 K and pressure values up ...
Added: November 5, 2020
Kolesnikov A. L., Budkov Y., Gor G. Y., Journal of Physics: Condensed Matter 2022 Vol. 34 No. 6 Article 063002
Adsorption-induced deformation is a change in geometrical dimensions of an adsorbent
material caused by gas or liquid adsorption on its surface. This phenomenon is universal and
sensitive to adsorbent properties, which makes its prediction a challenging task. However, the
pure academic interest is complemented by its importance in a number of engineering
applications with porous materials characterization among them. ...
Added: October 20, 2021
Budkov Y., Zavarzin S., Kolesnikov A. L., Journal of Physical Chemistry C 2021 Vol. 125 No. 38 P. 21151-21159
We formulate a general mean-field theory for a flat electric double layer in ionic liquids and electrolyte solutions with ions possessing static polarizability and a permanent dipole moment on a charged electrode. We establish a new analytical expression for electric double-layer differential capacitance, determining it as an absolute value of the ratio of the local ...
Added: September 16, 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 29, 2018
L.A. Surin, Astrophysical Journal 2017 Vol. 838 No. 1 P. 1-7
We report the first high resolution spectroscopic study of the NH3–H2 van der Waals molecular complex. Three different experimental techniques, a molecular beam Fourier transform microwave spectrometer, a millimeter-wave intracavity jet OROTRON spectrometer, and a submillimeter-wave jet spectrometer with multipass cell, were used to detect pure rotational transitions of NH3–H2 in the wide frequency range ...
Added: November 15, 2018
Kalikin N., Budkov Y., Kolesnikov A. L. et al., Fluid Phase Equilibria 2021 Vol. 544-545 Article 113096
Despite the modern level of development of computational chemistry methods and technological progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two computational schemes that can potentially solve this problem. We consider systems of poorly soluble drug compounds in supercritical carbon dioxide. Considering that the biggest contribution ...
Added: June 1, 2021