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

Handle URI:
http://hdl.handle.net/10754/552427
Title:
An NPT Monte Carlo Molecular Simulation-Based Approach to Investigate Solid-Vapor Equilibrium: Application to Elemental Sulfur-H2S System
Authors:
Kadoura, Ahmad Salim ( 0000-0001-9317-682X ) ; Salama, Amgad ( 0000-0002-4463-1010 ) ; Sun, Shuyu ( 0000-0002-3078-864X ) ; Sherik, Abdelmounam
Abstract:
In this work, a method to estimate solid elemental sulfur solubility in pure and gas mixtures using Monte Carlo (MC) molecular simulation is proposed. This method is based on Isobaric-Isothermal (NPT) ensemble and the Widom insertion technique for the gas phase and a continuum model for the solid phase. This method avoids the difficulty of having to deal with high rejection rates that are usually encountered when simulating using Gibbs ensemble. The application of this method is tested with a system made of pure hydrogen sulfide gas (H2S) and solid elemental sulfur. However, this technique may be used for other solid-vapor systems provided the fugacity of the solid phase is known (e.g., through experimental work). Given solid fugacity at the desired pressure and temperature, the mole fraction of the solid dissolved in gas that would be in chemical equilibrium with the solid phase might be obtained. In other words a set of MC molecular simulation experiments is conducted on a single box given the pressure and temperature and for different mole fractions of the solute. The fugacity of the gas mixture is determined using the Widom insertion method and is compared with that predetermined for the solid phase until one finds the mole fraction which achieves the required fugacity. In this work, several examples of MC have been conducted and compared with experimental data. The Lennard-Jones parameters related to the sulfur molecule model (ɛ, σ) have been optimized to achieve better match with the experimental work.
KAUST Department:
Computational Transport Phenomena Lab; Physical Sciences and Engineering (PSE) Division
Citation:
An NPT Monte Carlo Molecular Simulation-Based Approach to Investigate Solid-Vapor Equilibrium: Application to Elemental Sulfur-H2S System 2013, 18:2109 Procedia Computer Science
Publisher:
Elsevier BV
Journal:
Procedia Computer Science
Conference/Event name:
13th Annual International Conference on Computational Science, ICCS 2013
Issue Date:
1-Jun-2013
DOI:
10.1016/j.procs.2013.05.381
Type:
Conference Paper
ISSN:
18770509
Additional Links:
http://linkinghub.elsevier.com/retrieve/pii/S1877050913005243
Appears in Collections:
Conference Papers; Physical Sciences and Engineering (PSE) Division; Computational Transport Phenomena Lab

Full metadata record

DC FieldValue Language
dc.contributor.authorKadoura, Ahmad Salimen
dc.contributor.authorSalama, Amgaden
dc.contributor.authorSun, Shuyuen
dc.contributor.authorSherik, Abdelmounamen
dc.date.accessioned2015-05-07T13:45:19Zen
dc.date.available2015-05-07T13:45:19Zen
dc.date.issued2013-06-01en
dc.identifier.citationAn NPT Monte Carlo Molecular Simulation-Based Approach to Investigate Solid-Vapor Equilibrium: Application to Elemental Sulfur-H2S System 2013, 18:2109 Procedia Computer Scienceen
dc.identifier.issn18770509en
dc.identifier.doi10.1016/j.procs.2013.05.381en
dc.identifier.urihttp://hdl.handle.net/10754/552427en
dc.description.abstractIn this work, a method to estimate solid elemental sulfur solubility in pure and gas mixtures using Monte Carlo (MC) molecular simulation is proposed. This method is based on Isobaric-Isothermal (NPT) ensemble and the Widom insertion technique for the gas phase and a continuum model for the solid phase. This method avoids the difficulty of having to deal with high rejection rates that are usually encountered when simulating using Gibbs ensemble. The application of this method is tested with a system made of pure hydrogen sulfide gas (H2S) and solid elemental sulfur. However, this technique may be used for other solid-vapor systems provided the fugacity of the solid phase is known (e.g., through experimental work). Given solid fugacity at the desired pressure and temperature, the mole fraction of the solid dissolved in gas that would be in chemical equilibrium with the solid phase might be obtained. In other words a set of MC molecular simulation experiments is conducted on a single box given the pressure and temperature and for different mole fractions of the solute. The fugacity of the gas mixture is determined using the Widom insertion method and is compared with that predetermined for the solid phase until one finds the mole fraction which achieves the required fugacity. In this work, several examples of MC have been conducted and compared with experimental data. The Lennard-Jones parameters related to the sulfur molecule model (ɛ, σ) have been optimized to achieve better match with the experimental work.en
dc.publisherElsevier BVen
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S1877050913005243en
dc.rightsArchived with thanks to Procedia Computer Science. http://creativecommons.org/licenses/by-nc-nd/3.0/en
dc.subjectMolecular simulationen
dc.subjectMonte Carlo simulationen
dc.subjectNPT ensembleen
dc.subjectWidom insertionen
dc.subjectSolid-vapor equillibriaen
dc.titleAn NPT Monte Carlo Molecular Simulation-Based Approach to Investigate Solid-Vapor Equilibrium: Application to Elemental Sulfur-H2S Systemen
dc.typeConference Paperen
dc.contributor.departmentComputational Transport Phenomena Laben
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalProcedia Computer Scienceen
dc.conference.date2013-06-05 to 2013-06-07en
dc.conference.name13th Annual International Conference on Computational Science, ICCS 2013en
dc.conference.locationBarcelona, ESPen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionResearch and Development Center, Saudi Aramco, Dhahran, Saudi Arabia 31311en
kaust.authorKadoura, Ahmad Salimen
kaust.authorSalama, Amgaden
kaust.authorSun, Shuyuen
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