An NPT Monte Carlo Molecular Simulation-Based Approach to Investigate Solid-Vapor Equilibrium: Application to Elemental Sulfur-H2S System

Kadoura, Ahmad Salim; Salama, Amgad; Sun, Shuyu; Sherik, Abdelmounam

doi:10.1016/j.procs.2013.05.381

Cited by 8 publications

(4 citation statements)

References 9 publications

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“…The low universality of these models indicates that further understanding to the sulfur dissolution mechanism is necessary. The dissolution mechanism at the molecular level is better described with molecular simulations, which are in fact widely used to predict the solubility of drugs in the aqueous solution. − The molecular simulations have been extended to the study of sulfur solubility − in the past years. For instance, Kadoura et al studied the sulfur solubility by exerting an empirical formula of the solid sulfur fugacity in the Monte Carlo simulations.…”

Section: Introductionmentioning

confidence: 99%

“…The dissolution mechanism at the molecular level is better described with molecular simulations, which are in fact widely used to predict the solubility of drugs in the aqueous solution. − The molecular simulations have been extended to the study of sulfur solubility − in the past years. For instance, Kadoura et al studied the sulfur solubility by exerting an empirical formula of the solid sulfur fugacity in the Monte Carlo simulations. The dissolution and diffusion of a S 8 particle in H 2 S were simulated using the molecular dynamics (MD) method, and the solubility of S 8 was estimated by counting the number of S 8 molecules in the saturation zone.…”

Section: Introductionmentioning

confidence: 99%

“…For instance, Kadoura et al 38 studied the sulfur solubility by exerting an empirical formula of the solid sulfur fugacity in the Monte Carlo simulations. The dissolution and diffusion of a S 8 particle in H 2 S were simulated using the molecular dynamics (MD) method, 40 and the solubility of S 8 was estimated by counting the number of S 8 molecules in the saturation zone.…”

Section: Introductionmentioning

confidence: 99%

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Roles of Carbon Dioxide and Methane in the Dissolution of Elemental Sulfur in Natural Gas

Wei

Wang

et al. 2022

Energy Fuels

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Sulfur deposition usually occurs in the development of highsulfur gas reservoirs, threatening the production efficiency and mining safety by blocking the pore throats. Prediction on the solubility evolution of elemental sulfur in the sour gases is fundamental for controlling over sulfur deposition. It has been well-recognized that H 2 S is the main solvent in the sour gases. However, it remains unclear how the other components affect the sulfur dissolution in H 2 S. The solubility evolution of elemental sulfur (S 8 ) in the binary mixtures (H 2 S and CO 2 ), ternary mixtures (H 2 S, CO 2 , and CH 4 ), and mixtures up to five components is studied using molecular dynamics simulations under varying temperature, pressure, and component. On the basis of reproducing the experimentally observed dramatic solubility reduction, the antisolvent role of CO 2 and CH 4 in the sulfur dissolution is revealed. The solubility reduction stems from not only the low solubility in CO 2 and CH 4 but also the competitive interaction of CO 2 and CH 4 with H 2 S, and the latter is decisive. Our findings would be useful for the establishment of the sulfur dissolution/deposition model, which is essential for the development of high-sulfur natural gas reservoirs.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Roles of Carbon Dioxide and Methane in the Dissolution of Elemental Sulfur in Natural Gas

Wei

Wang

et al. 2022

Energy Fuels

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“…The characteristics of sulfur dissolution, like hydrocarbon dissolution in organic matter (Huang et al, 2020;Huang et al, 2021), are crucial in the analysis of elemental sulfur deposition limit and deposition amount (Smith et al, 1970;Brunner and Woll, 1980;Brunner et al, 1988). Thus, many researchers have been devoted to the study on the elemental sulfur solubility in sour gas from experiment (Kennedy and Wieland, 1960;Roof, 1971;Swift and Manning, 1976;Brunner and Woll, 1980;Brunner et al, 1988;Davis et al, 1993;Gu et al, 1993;Sun and Chen, 2003;Zeng et al, 2005;Yang et al, 2009;Bian et al, 2010;Serin et al, 2010;Cloarec et al, 2012), thermodynamic model (Karan et al, 1998;Heidemann et al, 2001;Cézac et al, 2007;Cézac et al, 2008), semi empirical model (Chrastil, 1982;Eslamimanesh et al, 2011a;Hu et al, 2014;Guo and Wang, 2016), artificial intelligence algorithm (Mohammadi and Richon, 2008;Mehrpooya et al, 2010;Aminian, 2011;Bian et al, 2018;Fu et al, 2019;Bemani et al, 2020;Chen et al, 2020) and molecular simulation (Kadoura et al, 2013;Chen et al, 2019). Kennedy and Wieland (Kennedy and Wieland, 1960) first measured the elemental sulfur solubility in pure CH 4 , CO 2 , H 2 S and sour gas mixtures.…”

Section: Introductionmentioning

confidence: 99%

Experimental Study on the Elemental Sulfur Solubility in Sour Gas Mixtures

Zhang

Huang

et al. 2021

Front. Earth Sci.

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The investigation of elemental sulfur solubility plays critical roles on sour gas reservoir development. In this paper, the solubility of elemental sulfur was directly measured by static method with gas samples from well M1 of a sour gas reservoir in Sichuan Basin. The results show that the solubility of elemental sulfur ranges from 0.001 g/cm3 to 0.968 g/cm3 at 40–98.9 MPa and 15–49.8 MPa. The elemental sulfur solubility increases with increasing temperature and pressure, especially when the pressure is greater than 30 MPa. Moreover, the H2S content in sour gas mixtures is also an important factor affecting elemental sulfur solubility. The elemental sulfur solubility increases with increasing H2S content of the sour gas mixtures. The experimental data in this paper display a consistent trend with the reported experimental data. Based on the experimental results, the chrastil-type model, Robert’s model and Hu’s model were investigated and compared. The results show that the chrastil-type model by fitting experimental data in this paper has less error and higher accuracy in calculating elemental sulfur solubility in M gas reservoir. The chrastil-type models proposed in the literature, meanwhile, are only based on the regression of specific gas components and experimental conditions, which lead to a large error in the calculation of elemental sulfur solubility of sour gas samples in this research. The research results provide important basic data and technical support for the development of M gas reservoir.

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Structures and Energetics of Elemental Sulfur in Hydrogen Sulfide

Zhang

Wan

et al. 2021

J Clust Sci

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An NPT Monte Carlo Molecular Simulation-Based Approach to Investigate Solid-Vapor Equilibrium: Application to Elemental Sulfur-H2S System

Cited by 8 publications

References 9 publications

Roles of Carbon Dioxide and Methane in the Dissolution of Elemental Sulfur in Natural Gas

Roles of Carbon Dioxide and Methane in the Dissolution of Elemental Sulfur in Natural Gas

Experimental Study on the Elemental Sulfur Solubility in Sour Gas Mixtures

Structures and Energetics of Elemental Sulfur in Hydrogen Sulfide

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