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Applications of Molecular Simulation in the Oil and Gas Industry - Monte-Carlo MethodsPhilippe UNGERER, Bernard TAVITIAN, Anne BOUTIN (CNRS) |
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.).
TABLE OF CONTENTS |
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Foreword by François Montel |
V |
Acknowledgements |
XI |
Chapter 1INTRODUCTION |
1 |
Chapter 2BASICS OF MOLECULAR SIMULATION |
7 |
2.1 |
Statistical Thermodynamics |
7 |
2.1.1 Statistical Ensembles and Partition Functions |
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2.2 |
Potential Energy of Molecular Systems |
19 |
2.2.1 Standard Decomposition of the Potential Energy |
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2.3 |
Monte Carlo Simulation Principles |
34 |
2.3.1 Basic Principle |
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2.4 |
Practical Implementation |
54 |
2.4.1 What is Exactly a Simulation Box? |
Chapter 3FLUID PHASE EQUILIBRIA AND FLUID PROPERTIES |
87 |
3.1 |
Predicting the Properties of Pure Hydrocarbons |
88 |
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3.1.1 General Strategy |
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3.2 |
Thermodynamic Derivative Properties of Light Hydrocarbons |
115 |
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3.2.1 Predictions at High Pressure |
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3.3 |
Properties of Polar Organic Compounds |
129 |
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3.3.1 Organic Sulphides and Thiols |
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3.4 |
![]() Phase Behaviour of Mixtures (
PDF - 880 Ko ..) |
144 |
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3.4.1 Binary and Ternary Alkane Mixtures |
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3.5 |
![]() Properties of Natural Gases at High Pressure (
PDF - 510 Ko ..) |
162 |
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3.5.1 Possible Contribution of Molecular Simulation to Industrial Needs |
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3.6 |
Thermodynamic Properties of Acid Gases at High Pressure |
175 |
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3.6.1 Intermolecular Potential for CH4, Water, CO2 and H2S |
Chapter 4ADSORPTION |
195 |
4.1 |
A Practical Example of Grand Canonical Monte Carlo Simulation of Adsorption |
196 |
4.1.1 Construction of the System: the Solid |
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4.2 |
Adsorption of C8 Aromatics and Water in Faujasite Type Zeolites |
203 |
4.2.1 Cation Distribution vs Si/Al Ratio |
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4.3 |
Optimisation of Interaction Parameters Specific to Zeolites |
223 |
4.4 |
Adsorption Isotherms and Selectivities of Hydrocarbons on Silicalite |
226 |
4.4.1 Linear Alkanes |
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4.5 |
Separation of Thiols from Natural Gas on Faujasites |
258 |
4.5.1 Adsorption Isotherms of Alkanethiols |
Chapter 5CONCLUSION AND PERSPECTIVES |
263 |
APPENDIX |
A.1 |
Parameters of the Anisotropic United Atoms Potential |
267 |
A.2 |
Implementation of Monte Carlo Moves with the Anisotropic United Atoms Model |
270 |
A.2.1 Translation, Rotation, Volume Changes |
References |
277 |
Index |
291 |
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