Applications of Molecular Simulation in the Oil and Gas Industry

Molecular simulation is an emerging technology for determining

the properties of many systems that are of interest to the oil and

gas industry, and more generally to the chemical industry. Based on

a universally accepted theoretical background, molecular simulation

accounts for the precise structure of molecules in evaluating their

interactions.

Taking advantage of the availability of powerful computers at moderate

cost, molecular simulation is now providing reliable predictions

in many cases where classical methods (such as equations of state

or group contribution methods) have limited prediction capabilities.

This is particularly useful for designing processes involving toxic

components, extreme pressure conditions, or adsorption selectivity

in microporous adsorbents. Molecular simulation moreover provides

a detailed understanding of system behaviour.

As illustrated by their award from the American Institute of Chemical

Engineers for the best overall performance at the Fluid Simulation

Challenge 2004, the authors are recognized experts in Monte Carlo

simulation techniques, which they use to address equilibrium properties.

This book presents these techniques in sufficient detail for readers

to understand how simulation works, and describes many applications

for industrially relevant problems. The book is primarily dedicated to

chemical engineers who are not yet conversant with molecular simulation

techniques. In addition, specialists in molecular simulation will be

interested in the large scope of applications presented (including fluid

properties, fluid phase equilibria, adsorption in zeolites, etc.).