APPLICATIONS OF MOLECULAR SIMU - Bernard Tavitian - Bog

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.).