Pressure dependence of structural and dynamical properties in melt sulfur: Evidence for two successive chain breakages

Zhao, Guolin; Mu, Haifeng

doi:10.1016/j.cplett.2014.10.039

Cited by 8 publications

(24 citation statements)

References 39 publications

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“…However, in Brazhkin's study, one additional transition in nonmetallic state of l-S was indicated. Very recently, Zhao and Mu [4] performed ab initio MD simulations and reported two successive chain breakages in accordance with all experimental data.…”

Section: Introductionsupporting

confidence: 73%

“…[1]. Also, we performed simulations along 1085 K isotherm to compare our results with recent simulations [4]. We conclude that there is only one chain-breakage phenomenon in sulfur at investigated conditions -between long/infinite chains and very short chains of only a few atoms.…”

Section: Introductionmentioning

confidence: 61%

“…Transformations in liquids may be induced by changing pressure (transition between high-density liquid and low-density liquids) or by changing temperature in case of transitions between high-temperature liquid (HTL) and low-temperature liquid (LTL). LLT is more or less sharply exhibited in stable state of several simplest systems like P [5,[11][12][13], Ce [14], S [1][2][3][4], Se [3,6,[15][16][17][18][19][20][21][22][23][24][25][26], Te [27][28][29] and N [30][31][32][33][34][35][36][37] and is also predicted in H [38], C [39] or CO 2 [40,41] as well as in numerous liquid metals [10] and other composite systems. In some other materials, rather sharp changes were predicted to occur in their supercooled regimes, including water [42] and silicon [43].…”

Section: Introductionmentioning

confidence: 79%

See 2 more Smart Citations

Structural transformation between long and short-chain form of liquid sulfur from ab initio molecular dynamics

Plašienka

Cifra

Martoňák

2015

The Journal of Chemical Physics

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We present results of ab initio molecular dynamics study of the structural transformation occurring in hot liquid sulfur under high pressure, which corresponds to the recently observed chain-breakage phenomenon and to the electronic transition reported earlier. The transformation is temperature-induced and separates two distinct polymeric forms of liquid sulfur: high-temperature form composed of short chain-like fragments with open endings and low-temperature form with very long chains. We offer a structural description of the two liquid forms in terms of chain lengths, cross-linking, and chain geometry and investigate several physical properties. We conclude that the transformation is accompanied by changes in energy (but not density) as well as in diffusion coefficient and electronic properties—semiconductor-metal transition. We also describe the analogy of the investigated process to similar phenomena that take place in two other chalcogens selenium and tellurium. Finally, we remark that the behavior of heated liquid sulfur at ambient pressure might indicate a possible existence of a critical point in the low-pressure region of sulfur phase diagram.

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Section: Introductionsupporting

confidence: 73%

Section: Introductionmentioning

confidence: 61%

Section: Introductionmentioning

confidence: 79%

See 1 more Smart Citation

Structural transformation between long and short-chain form of liquid sulfur from ab initio molecular dynamics

Plašienka

Cifra

Martoňák

2015

The Journal of Chemical Physics

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“…For researchers, the real‐time changes in the bond and breakage of polysulfides between the host materials can better reflect the essential characteristics of the conversion reaction. [ 179,180 ] Through AIMD simulation, we can obtain the changes in molecular bonds and bond breaks in real time and can analyze the dynamic changes of chemical reaction processes more clearly. Next, from the perspective of AIMD, this article will review the properties of the Li 2 S n species and its interaction with other materials.…”

Section: Aimd Simulationsmentioning

confidence: 99%

“…They concluded that this was the reason why the average nearest‐neighbor distance remained almost constant in supercritical conditions. Zhao et al [ 180 ] studied the pressure dependence of the structural and dynamical properties in melt sulfur under high temperature and high pressure. They found that the atomic chains in melt sulfur broke twice with increasing pressure.…”

Section: Aimd Simulationsmentioning

confidence: 99%

Surface/Interface Structure and Chemistry of Lithium–Sulfur Batteries: From Density Functional Theory Calculations’ Perspective

Shen

Wang

et al. 2021

Adv Energy and Sustain Res

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Nowadays, the rapid development of portable electronic products and low‐emission electric vehicles is putting forward higher requirements for energy‐storage systems. Lithium–sulfur (Li–S) batteries with an ultrahigh energy density (2500 Wh kg−1) are considered the most promising candidates for next‐generation rechargeable batteries. However, the low conductivity of sulfur, the shuttle effect of lithium polysulfide (LPS), and inadequate safety caused by lithium dendrite formation limit their practical applications. In the research of Li–S batteries, it is observed that the surface/interface structure and chemistry of sulfur host materials play significant roles in the performance of Li–S batteries. The reason is that the adsorption/conversion of LPS mainly occurs on the surface/interface of host materials. The functional hosts are used to prevent the polysulfide shuttle or catalyze Li–S conversion reactions (enhance the reaction kinetics), and density functional theory (DFT) is used to understand the mechanism of the interaction between host and polysulfides. Herein, the surface/interface structure and chemistry of sulfur host materials involving structural factors and adsorption/conversion mechanisms of LPS (based on DFT calculation) on the interface are demonstrated. Finally, the remaining challenges, such as the fundamental studies and commercialized applications, as well as the future research directions are discussed.

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Structural studies on fluid sulfur at high temperatures and high pressures: II. Molecular structure obtained by ab initio molecular dynamics simulations

Munejiri

Shimojo

Hoshino

et al. 2019

Journal of Non-Crystalline Solids

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Pressure dependence of structural and dynamical properties in melt sulfur: Evidence for two successive chain breakages

Cited by 8 publications

References 39 publications

Structural transformation between long and short-chain form of liquid sulfur from ab initio molecular dynamics

Structural transformation between long and short-chain form of liquid sulfur from ab initio molecular dynamics

Surface/Interface Structure and Chemistry of Lithium–Sulfur Batteries: From Density Functional Theory Calculations’ Perspective

Structural studies on fluid sulfur at high temperatures and high pressures: II. Molecular structure obtained by ab initio molecular dynamics simulations

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