New PDF release: Applications of Molecular Simulation in the Oil and Gas

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 expertise for identifying the houses of many structures which are of curiosity to the oil and gasoline undefined, and extra normally to the chemical undefined. in accordance with a universally approved theoretical historical past, molecular simulation bills for the fitting constitution of molecules in comparing their interactions. making the most of the supply of robust pcs at average expense, molecular simulation is now supplying trustworthy predictions in lots of instances the place classical equipment (such as equations of country or crew contribution equipment) have constrained prediction features. this is often quite valuable for designing methods regarding poisonous parts, severe strain stipulations, or adsorption selectivity in microporous adsorbents. Molecular simulation additionally offers an in depth knowing of procedure habit. The authors are famous specialists in Monte Carlo simulation strategies, which they use to handle equilibrium homes. This e-book offers those thoughts in adequate element for readers to appreciate how simulation works, and describes many functions for industrially correct difficulties. The e-book is essentially devoted to chemical engineers who're now not but conversant with molecular simulation strategies. furthermore, experts in molecular simulation should be attracted to the massive scope of functions provided (including fluid houses, fluid part equilibria, adsorption in zeolites, etc.).
Content:
entrance topic
• desk of Contents
• 1. advent
2. fundamentals of Molecular Simulation
three. Fluid section Equilibria and Fluid houses
four. Adsorption
• five. end and views
Appendix
• References
Index

Show description

Read or Download Applications of Molecular Simulation in the Oil and Gas Industry - Monte Carlo Methods PDF

Best petroleum books

New PDF release: The Second Conquest of Latin America: Coffee, Henequen, and

Among 1850 and 1930, Latin America's integration into the area economic climate in the course of the export of uncooked fabrics remodeled the quarter. This come upon was once approximately as dramatic because the conquistadors' epic disagreement with local American civilizations centuries ahead of. An emphasis on international markets and capital changed protectionism and self-sufficiency because the hemisphere's guiding rules.

Download PDF by Robert A. Meyers: Petroleum Refining Processes

Achieve an entire realizing OF the newest PETROLEUM REFINING approach TECHNIQUESThis authoritative source will end up crucial for someone who wishes present, expertly written assurance of the most recent advancements within the petroleum refining procedure undefined. This absolutely revised Fourth version is a whole compendium of licensable applied sciences for the refining of petroleum and creation of environmentally applicable fuels and petrochemical intermediates.

Read e-book online Deactivation and Testing of Hydrocarbon-Processing Catalysts PDF

Content material: Philosophical evaluation of checking out / Paul O'Connor, Geoffrey L. Woolery, and Toru Takatsuka -- benefits, chances, and obstacles of small-scale checking out of catalysts for fixed-bed methods / S. T. Sie -- comparing pore constitution and morphology of hydrocarbon-conversion catalysts / R.

Maurice Stewart's Heat Exchanger Equipment Field Manual PDF

''Focusing at the numerous varieties of warmth move apparatus utilized in the upstream and downstream oil and fuel worth chain, Stewart and Lewis current suggestion on upkeep and optimization and diagnosing and repairing operational difficulties. They conceal warmth move conception; warmth exchanger configurations; analyzing, protecting, and repairing tubular warmth exchangers; and repairing, changing, and re-rating.

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

Example text

E. e. it is added to the ensemble; - if U,,, > Uold, a random number q is selected between 0 and 1, and the new config- Uo,d))> q. Otherwise, the old configuration is uration is accepted if exp(-P(U,, added to the ensemble. Monte Carlo methods make extensive use of random number generators to generate the new configurations and apply the acceptance criterion. e. every accepted configuration appears proportionally to its Boltzmann factor. Then, standard averaging formulas such as Eqs. 7) can be used to derive macroscopic properties such as volume, potential energy, pressure, etc.

49) i' where the integration variables siare dimensionless positions, and A is a temperature-dependant factor arising from the integration over momenta, called the de Broglie wavelength. mk. 50) For polyatomic molecules, the de Broglie wavelength includes contributions from the rotation and internal degrees of freedom of the molecule. As the knowledge of A is not needed for most Monte Carlo algorithms, we refer the reader to McQuarrie [19761 where its expression can be found for monoatomic particles as well as for simple molecules like diatomic species.

This may be understood by considering the dependence of the various types of interaction on separation distance. As a consequence of Coulomb’s law (Eq. 28), it may be demonstrated that the electrostatic energy between permanent moments of the charge distribution varies according to l/r for charge-charge interactions, according to l/$ for charge-dipole interactions, according to l/? for dipole-dipole and charge-quadrupole interactionsand accordingto 1// for quadrupole-quadrupole interactions. The broader range of electrostatic interactions is due to their exponent, which is lower than the exponents of the dispersion energy (which varies according to 1/16) and of the repulsive energy (which varies with 1/rl2 according to Eq.

Download PDF sample

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


by Brian
4.5

Rated 4.07 of 5 – based on 18 votes

About the Author

admin