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Applications of Molecular Simulation in the Oil and Gas by Bernard Tavitian

By Bernard Tavitian

Molecular simulation is an rising expertise for selecting the homes of many structures which are of curiosity to the oil and gasoline undefined, and extra often to the chemical undefined. in keeping with a universally authorised theoretical history, molecular simulation bills for the correct constitution of molecules in comparing their interactions. benefiting from the supply of robust desktops at reasonable fee, molecular simulation is now delivering trustworthy predictions in lots of instances the place classical equipment (such as equations of nation or team contribution tools) have constrained prediction services. this is often fairly invaluable for designing strategies related to poisonous parts, severe strain stipulations, or adsorption selectivity in microporous adsorbents. Molecular simulation furthermore offers a close knowing of procedure habit. The authors are well-known specialists in Monte Carlo simulation options, which they use to deal with equilibrium homes. This ebook offers those strategies in adequate element for readers to appreciate how simulation works, and describes many purposes for industrially correct difficulties. The ebook is basically devoted to chemical engineers who're now not but conversant with molecular simulation ideas. moreover, experts in molecular simulation may be attracted to the massive scope of purposes awarded (including fluid houses, fluid part equilibria, adsorption in zeolites, etc.).
entrance topic
• desk of Contents
• 1. advent
2. fundamentals of Molecular Simulation
three. Fluid section Equilibria and Fluid homes
four. Adsorption
• five. end and views
• References

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Additional resources for Applications of Molecular Simulation in the Oil and Gas Industry - Monte Carlo Methods

Sample text

A suitable numerical scheme is then used to integrate the Clapeyron equation and yield

And N r being the number of moles of type i in each phase before the transfer. Transfer moves are essential in the Gibbs ensemble because they make it possible to sat- ) ) isfy the condition of average equal chemical potentials in both phases ( (pf = (pf ). For the same reason as with the GCMC moves presented in the previous section, GEMC transfers have a low acceptance probability when one or both phases are particularly dense, or when large molecules are involved. 6. 20 Monte Carlo moves of molecule transfers from one phase to the other, characteristic of the Gibbs ensemble.

11 Lennard-Jones potential of methane. The sum of the long range negative dispersion term and the short range positive repulsion term results in a minimum around 4 Angstroems (1 A = m) which is thus the privileged distance between neighbour molecules in dense phases. from pure component parameters E~and oiby appropriate combining rules. 37) &.. &. 38) While Eq. 37) has some reasonable basis because it corresponds to the limiting case of non-interpenetrating hard spheres (Fig. 12), the geometric mean of Eq.

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