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Table of contents
ACKNOWLEDGEMENT
TABLE OF CONTENTS
INTRODUCTION
CHAPTER 1. SETTING UP STAGE
1.1 INTRODUCTION
1.2 CRUDE OIL AND PETROLEUM FRACTIONS
1.2.1 FORMATION OF PETROLEUM
1.2.2 DESCRIPTION OF PETROLEUM
1.2.3 DESCRIPTION OF PETROLEUM FRACTIONS
1.3 MOLECULAR COMPOSITION OF CRUDE OIL
1.3.1 HYDROCARBONS
1.3.2 OTHER CRUDE OIL COMPONENTS
1.4 CRUDE OIL EXTRACTION
1.4.1 CRUDE OIL EXTRACTION METHODS
1.4.2 RECOVERY OF RESIDUAL OIL USING EOR TECHNIQUES
1.5 CONCLUSIONS
CHAPTER 2. CHARACTERIZATION OF CRUDE OIL
2.1 INTRODUCTION
2.2 PROPERTIES OF CRUDE OIL: EXPERIMENTAL METHODS
2.2.1 ELEMENTAL ANALYSIS
2.2.2 DENSITY AND SPECIFIC GRAVITY
2.2.3 MOLECULAR WEIGHT
2.2.4 BOILING TEMPERATURE AND DISTILLATION CURVES
2.2.5 CHEMICAL FAMILIES
2.2.6 INTERFACIAL TENSION
2.3 STATE OF THE ART FOR THE REPRESENTATION OF CRUDE OIL
2.3.1 FRACTIONATION APPROACHES
2.3.2 LUMPING METHODS
2.3.3 MOLECULAR RECONSTRUCTION
2.4 CONCLUSIONS
CHAPTER 3. COARSE-GRAINED SIMULATION METHODS
3.1 INTRODUCTION
3.2 DISSIPATIVE PARTICLES DYNAMICS (DPD)
3.2.1 CONSERVATIVE FORCE
3.2.2 INTRAMOLECULAR FORCE
3.2.3 DISSIPATIVE AND RANDOM FORCES
3.2.4 FLUCTUATION-DISSIPATION THEOREM
3.2.5 TIME INTEGRATION SCHEMES
3.3 COARSE-GRAINED-MONTE CARLO SIMULATION (CG-MC)
3.3.1 PRINCIPLE AND METROPOLIS ALGORITHM
3.3.2 STATISTICAL ENSEMBLES
3.3.3 MONTE CARLO MOVES
3.4 COARSE-GRAINED SIMULATIONS
3.4.1 COARSE-GRAINED MODEL
3.4.2 SIMULATIONS BOXES AND BOUNDARY CONDITIONS
3.4.3 INTERFACIAL TENSION CALCULATION
3.4.4 COARSE-GRAINED UNITS
3.5 CONCLUSIONS
CHAPTER 4. PARAMETERIZATION OF LIQUID-LIQUID TERNARY MIXTURES
4.1 INTRODUCTION
4.2 STATE OF THE ART OF PARAMETERIZATION OF COARSE-GRAINED SIMULATIONS
4.3 NEW PARAMETERIZATION APPROACH FOR LIQUID-LIQUID EQUILIBRIUM OF TERNARY SYSTEMS: METHODOLOGY AND COMPOSITIONAL DETAILS
4.3.1 PARAMETERIZATION OF INTERACTIONS
4.3.2 STATISTICAL ENSEMBLES – METHODOLOGY TO COMPUTE IFT
4.3.3 SYSTEMS STUDIED
4.4 RESULTS
4.4.1 COMPOSITION DEPENDENCE OF THE FLORY-HUGGINS INTERACTION PARAMETERS
4.4.2 LIQUID-LIQUID EQUILIBRIUM (LLE)
4.4.3 INTERFACE COMPOSITIONS
4.4.4 INTERFACIAL TENSION
4.5 THERMODYNAMIC MODELS FOR PREDICTION OF LIQUID-LIQUID EQUILIBRIA
4.5.1 PREDICTION OF THE COMPOSITION OF LIQUID-LIQUID EQUILIBRIA
4.5.2 PREDICTION OF INTERACTION PARAMETERS USING A THERMODYNAMIC MODEL
4.5.3 TRANSFERABILITY OF INTERACTION PARAMETERS FOR ALKANES
4.6 CONCLUSIONS
CHAPTER 5. REPRESENTATION AND COARSE-GRAINED SIMULATIONS OF CRUDE OILS
5.1 INTRODUCTION
5.2 THEORETICAL BACKGROUND FOR CRUDE OIL MOLECULAR REPRESENTATION
5.2.1 REPRESENTATION OF THE LIGHT FRACTION (C20-): THE LUMPED ALGORITHM
5.2.2 REPRESENTATION OF HEAVY FRACTIONS (C20+)
5.3 RESULTS
5.3.1 MOLECULAR MODEL OF CRUDE OIL
5.3.2 COARSE-GRAINED MODEL OF CRUDE OIL
5.3.3 PARAMETERIZATION OF INTERACTIONS FOR DPD SIMULATIONS
5.4 RESULTS OF DPD SIMULATIONS OF CRUDE OIL
5.5 CONCLUSIONS
GENERAL CONCLUSION
BIBLIOGRAPHY
