Search Results - "Larin, A.V."

Role of cation size for hydrogen carbonate stabilization and modification of the zeolite–CO2 interaction energy: Computational analysis in alkali Y zeolites by Larin, A.V.

“…The energies of CO2 interaction with MeY zeolites containing different alkali cations (Me = Li, Na, K, Cs) at small coverage of MeY zeolites are studied using…”
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Deblocking effect of carbonates and hydrogen carbonates in the alkali form zeolites with narrow pores by Larin, A.V.

“…[Display omitted] •The upper Si/Al limit of 3.8 is first estimated for carbonate formation in zeolites.•The larger heat of hydrogen carbonate formation is…”
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Theoretical Analysis of Oxidative Carbonylation of Methanol: Saegusa’s Scheme of Dimethylcarbonate Synthesis over Binuclear Cationic Oxo-Clusters in CuNaX Zeolite by Rybakov, A. A, Bryukhanov, I. A, Larin, A.V, Zhidomirov, G. M

“…Possible mechanism of oxidative carbonylation of methanol via >Cu­(OCH3)2Cu< binuclear cationic oxo-clusters in the CuNaX zeolite with Cu2+ cations is analyzed…”
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Influence of carbonate species on elastic properties of NaX and NaKX zeolites by Bryukhanov, I.A., Rybakov, A.A., Kovalev, V.L., Larin, A.V.

“…[Display omitted] •The influence of symmetric CO3−2 formation on Young’s and bulk moduli is shown.•Higher impact on the NaKX moduli is obtained than on the NaX…”
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Confinement in molecular sieves: The pioneering physical concepts by Lucas, A.A., Derycke, I., Lambin, Ph, Vigneron, J.-P., Leherte, L., Elanany, M., André, J.-M., Larin, A.V., Vercauteren, D.P.

“…The aim of this contribution is to recall the pioneering physical concepts of confinement proposed by Eric Derouane, which have influenced more than 20 years…”
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The role of water in the catalytic CO2 binding by alkaline earth Y faujasitеs by Rybakov, A.A., Trubnikov, D.N., Larin, A.V.

“…The decisive role of water dissociation step in the catalytic CO2 trapping by alkaline earth zeolites has been shown using traditional computational tools…”
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New Regulations in Linear Dynamics of Adsorption by Larin, A. V.

“…A study of the behavior of the output curves in linear frontal adsorption dynamics is continued. The linearity of adsorption isopycnic lines (isopics) and…”
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Periodic DFT computation of rotational barriers for linear molecules in zeolites: Validation via zero-point energies and isotopic heat difference values of adsorbed H2/D2 by Rybakov, A.A., Trubnikov, D.N., Vercauteren, D.P., Larin, A.V.

“…A climbing image nudged elastic band (cNEB) algorithm was applied on the basis of density functional theory (DFT) calculations of the rotational barriers of…”
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Activation energy barriers for Na migration in Na12A zeolite: The main contribution to ionic current via doubly occupied NaII site? by Rybakov, A.A., Trubnikov, D.N., Larin, A.V.

“…The activation barriers for Na jumps between the cationic sites NaI, NaII, and NaIII are calculated using VASP in the presence of anions (Cl−, Br−) or H2O as…”
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Temperature dependences of methane elution on a Cu3(BTC)2 metal-organic framework by Larin, A. V.

“…Methane elution from a helium flow was studied on a metal-organic framework Cu 3 (BTC) 2 with gas chromatography under temperatures from 20 to 60°C. Specific…”
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Influence of oxide support on Pd properties: A gain for O diffusion versus minor impact for CH4 dissociation by Rybakov, A.A., Bryukhanov, I.A., Larin, A.V., Todorova, S., Vercauteren, D.P., Zhidomirov, G.M.

“…[Display omitted] •Chemi- or physisorbed O2 species promote atomic O diffusion from c(2 × 2) model to Pd.•Small changes of CH4 dissociation barrier correspond…”
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Variant of a Solution of an Inverse Problem in the Linear Dynamics of Adsorption by Larin, A. V.

“…The form of elution curves in the linear frontal dynamics of adsorption is studied based on the exact solution of a direct problem. It is determined that there…”
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Methane Elution from a Helium Flow on Activated Carbon by Larin, A. V., Polunina, I. A.

“…Methane elution from a helium flow on layers of activated carbon of different length was studied. It was found that the experimental dependences of the…”
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Separation of a Binary Mixture on Short-Length Adsorbent Layers by Larin, A. V.

“…The separation of a binary mixture on adsorbent layers within a range of efficiency units of 5–200 has been modeled in linear chromatography. The ratios of the…”
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Minimizing Integration Interval in the Calculation of the Center of Gravity for an Elution Curve by Dmitrienkova, A. G., Larin, A. V.

“…For the case of nonanalytical chromatography, elution curves have been simulated for the adsorbent layers different in relative lengths. By adjusting…”
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Theory of the Adsorption Dynamics of Vapours on Microporous Adsorbents. 1. Introduction into the Model of a Layer of Equilibrium Adsorption by A.V. Larin

“…The possibilities arising from the introduction of a layer of equilibrium adsorption into the model for a theory relating to the adsorption dynamics of vapours…”
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Nucleation of dislocations in aluminum alloys with copper by Bryukhanov, I. A., Kovalev, V. L., Larin, A. V.

“…The influence of copper impurities on the nucleation of dislocations in aluminum has been investigated using the method for determining the average lifetime of…”
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Pd–MeOx/Al2O3 (Me = Co, La, Ce) catalysts for methane combustion by Todorova, S., Naydenov, A., Velinova, R., Kolev, H., Larin, A. V., Stoyanova, D., Shopska, M., Tenchev, K., Stefanov, P.

“…Two series of Pd–MeO x /Al 2 O 3 (Me = Co, La, Ce) catalysts were prepared and tested in reaction of methane combustion. The first series comprises the samples…”
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Theoretical identification of carbonate geometry in zeolites from IR spectra by Larin, A.V., Bryukhanov, I.A., Rybakov, A.A., Kovalev, V.L., Vercauteren, D.P.

“…The splitting of symmetric and asymmetric vibrations of CO32- can serve as fingerprint for diversified CO32- geometries. A couple of DFT functionals is tested…”
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Theoretical aspects of methanol carbonylation on copper-containing zeolites by Rybakov, A. A., Bryukhanov, I. A., Larin, A. V., Zhidomirov, G. M.

“…The experimental data have been considered to match the theoretical mechanisms proposed previously to describe processes of oxidative carbonylation of methanol…”
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