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

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    Type
    Conference Paper
    Authors
    Kadoura, Ahmad Salim cc
    Salama, Amgad cc
    Sun, Shuyu cc
    Sherik, Abdelmounam
    KAUST Department
    Computational Transport Phenomena Lab
    Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
    Earth Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2013-06-01
    Online Publication Date
    2013-06-01
    Print Publication Date
    2013
    Permanent link to this record
    http://hdl.handle.net/10754/552427
    
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    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.
    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
    DOI
    10.1016/j.procs.2013.05.381
    Additional Links
    http://linkinghub.elsevier.com/retrieve/pii/S1877050913005243
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.procs.2013.05.381
    Scopus Count
    Collections
    Conference Papers; Physical Science and Engineering (PSE) Division; Earth Science and Engineering Program; Computational Transport Phenomena Lab; Computer, Electrical and Mathematical Science and Engineering (CEMSE) Division

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