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Download e-book for iPad: Applications of Molecular Simulation in the Oil and Gas by Bernard Tavitian

By Bernard Tavitian

ISBN-10: 012383872X

ISBN-13: 9780123838728

ISBN-10: 0123838738

ISBN-13: 9780123838735

ISBN-10: 2710808587

ISBN-13: 9782710808589

Molecular simulation is an rising know-how for selecting the houses of many structures which are of curiosity to the oil and fuel undefined, and extra usually to the chemical undefined. according to a universally authorised theoretical heritage, molecular simulation bills for the ideal constitution of molecules in comparing their interactions. making the most of the provision of strong desktops at reasonable fee, molecular simulation is now offering trustworthy predictions in lots of circumstances the place classical tools (such as equations of nation or workforce contribution tools) have restricted prediction services. this can be rather valuable for designing tactics related to poisonous parts, severe strain stipulations, or adsorption selectivity in microporous adsorbents. Molecular simulation in addition presents a close knowing of approach habit. The authors are famous specialists in Monte Carlo simulation suggestions, which they use to deal with equilibrium homes. This publication offers those recommendations in adequate aspect for readers to appreciate how simulation works, and describes many functions for industrially appropriate difficulties. The booklet is basically devoted to chemical engineers who're no longer but conversant with molecular simulation concepts. additionally, experts in molecular simulation could be attracted to the big scope of functions awarded (including fluid homes, fluid part equilibria, adsorption in zeolites, etc.).
entrance subject
• desk of Contents
• 1. creation
2. fundamentals of Molecular Simulation
three. Fluid section Equilibria and Fluid houses
four. Adsorption
• five. end and views
• References

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

Sample text

73) 2. Basics of Molecular Simulation 51 where the superscript n is the iteration counter. Selecting regularly spaced 1/T values means that the difference 1/ T @ )- 1/ T("-') is the same for every n. A more practical equation is ( n + l ) .. obtained by expressing the desired unknown Psat In this equation, the right hand side may be evaluated from monophasic NPT simulations of the liquid and vapour phases conducted at temperatures T("-l) and T(") and pressures P 2 - l ) and P 2 ) . Simulations of the vapour and ef the liquid at a given temperature differ only by their initialization, and they make possible straightforward calculation of the molar property changes AvapH and AvapV .

This process must be started from two well-converged Gibbs ensemble calculations yielding P$) and P i ; , but it can be repeated as many times as necessary to extrapolate estimated saturation pressure values to lower temperatures. 75) where uGt = N"UF$ is the molar external potential energy of the liquid phase, and Avaph N is the molar vaporization enthalpy. Among others, the approximations involved in Eq. 75) are that the vapour obeys the perfect gas law and that the internal potential energy is the same in the liquid and vapour phases.

Basics of Molecular Simulation 47 a given conformation in the reservoir is proportional to exp(-PUht). 2. 22 Schematic example of reservoir bias algorithm applied to the case of insertion of a new cyclohexane molecule in a box (a) initial configuration (b) test insertion of Lennard-Jones particles in several locations and selection of a favourable location (c) test of several molecular conformations taken from a canonical reservoir for insertion at the selected location (d) configuration after successful insertion.

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Applications of Molecular Simulation in the Oil and Gas Industry - Monte Carlo Methods by Bernard Tavitian

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