Geometric analysis of the models of sulfur (S8) x molecular nanoclusters in computer experiment

Rau, V. G.; Skvortsov, K. V.; Potekhin, K. A.; Maleev, A. V.

doi:10.1134/s0022476611040172

Cited by 4 publications

(3 citation statements)

References 5 publications

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“…It is known that S 8 may form clusters of size 10 nm or more. 53 Also, the phase diagram of S 8 shows that there is no structural change for temperatures of ∼200 • C, though there might be phase changes. Therefore, it is highly unlikely that S 8 clusters would go inside MWCNT through the openings.…”

Section: Resultsmentioning

confidence: 98%

Influence of C–S interactions on the electrochemical performance of –COOH functionalized MWCNT/S composites as lithium-sulfur battery cathode

et al. 2018

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Effective trapping of polysulfides within the carbon cathode host strongly depends on intrinsic C-S interactions. We report herein a systematic study of the influence of S-loading process on C-S interactions in MWCNT/S composites prepared by three commonly used industry-friendly methods, namely, mechanical solidstate mixing, infiltration method from a solution of S in CS 2 , and chemical deposition by disproportionation reaction of sodium sulfide and sodium thiosulfate. FESEM and TEM studies reveal strikingly different morphologies of the resulting MWCNT/S composites. XPS and Raman studies indicate different extents of recovery of π bonds in MWCNT due to varying degrees of C-S interfacial interactions in the composites. Furthermore, it is found that the C/O atomic ratio in the composites plays a crucial role: the higher the C/O value the better is the S-confinement. These subtle physical changes induced by C-S interactions in the composites can be related to electrochemical performance when tested in Li-S coin cells. It is found that the best results (high initial capacity of 1143 mAh g −1 and better capacity retention) could be achieved when the solution infiltration method was used for S-loading. This conclusion is further validated by using activated carbon as S-host.

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Section: Resultsmentioning

confidence: 98%

Influence of C–S interactions on the electrochemical performance of –COOH functionalized MWCNT/S composites as lithium-sulfur battery cathode

et al. 2018

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“…The quantum chemical calculations were made using Priroda software to determine the most efficient interaction between sulfur and surface of the modified silicon dioxide. Transition structures and reaction barriers were evaluated [18][19].…”

Section: The Maintextmentioning

confidence: 99%

Development of Sulfur and Silicon Dioxide Activation Method in the Sulfur Concrete Technology

Yusupova

Bobryshev

Treschev

2018

SSP

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The paper investigates the recovery problem of waste sulfur from metallurgical, oil and gas plants. The method was developed to synthesize inorganic sulfides and sulfur concretes from them using the activating agent – titanium chloride and different silica-containing raw materials. The chemical interaction between sulfur, titanium tetrachloride and silicon dioxide encourages the formation of a strong and compact structure in the material. The physical chemical and quantum chemical calculations confirmed the formation of titanium silicate sulfide and made it possible to suggest the concept of sulfur concrete synthesis. It was found how the amorphous component in the filler influenced the properties of sulfur concrete. The physical mechanical tests were performed on the specimens of sulfur concrete, based on opal crystobalite rock from the different fields. The optimum sulfur concrete formulation was determined. The specimens with the optimum composition have high coefficient of resistance to HCl, H2SO4, CaCl2, NaCl, MgSO4 solutions, high impact resistance, freeze resistance and density to meet GOST concrete standard. The resulting materials can be used for production of some construction materials: paving slabs and blocks, road building materials.

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“…Growth forms were used to study some real crystallographic problems such as NaCl cluster structure (Rau et al, 2009), modeling of sulfur nanoclusters (Rau et al, 2011), structure determination of carbon single crystals obtained by laser synthesis (Khorkov et al, 2018).…”

Section: Introductionmentioning

confidence: 99%

Growth forms of grid tilings

Demski¹,

Hilgers²,

Шутов³

2022

Acta Cryst Sect A

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Growth forms of tilings are an interesting invariant of tilings. They are fully understood in the periodic case but there are very few examples in the quasiperiodic case. Here this problem is studied for quasiperiodic tilings obtained by the grid method. It is proven that such tilings have polygonal/polyhedral growth forms that can be obtained as projections of central sections of orthoplexes. Furthermore, properties of the obtained growth forms in 2D and 3D cases are studied. This work contributes to a wider understanding of growth forms which can be used to study coordination numbers of grid tilings and in the calculation of topological densities.

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Geometric analysis of the models of sulfur (S8) x molecular nanoclusters in computer experiment

Cited by 4 publications

References 5 publications

Influence of C–S interactions on the electrochemical performance of –COOH functionalized MWCNT/S composites as lithium-sulfur battery cathode

Influence of C–S interactions on the electrochemical performance of –COOH functionalized MWCNT/S composites as lithium-sulfur battery cathode

Development of Sulfur and Silicon Dioxide Activation Method in the Sulfur Concrete Technology

Growth forms of grid tilings

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