Cover; Half Title; Title Page; Copyright Page; Table of Contents; Preface; Editors; Contributors; Chapter 1: Theory, Molecular, Mesoscopic Simulations, and Experimental Techniques of Aqueous Phase Adsorption; 1.1 Adsorption from Liquid Solution; 1.2 Thermodynamics of Surface Adsorption; 1.2.1 Langmuir Isotherm; 1.2.2 Freundlich Isotherm; 1.2.3 BET (Brunauer, Emmett and Teller) Isotherm; 1.3 Computer Simulations for Adsorption Studies; 1.3.1 Molecular Simulations; 1.3.2 Monte Carlo Simulations; 1.3.3 Molecular Dynamics (MD) Simulation; 1.3.4 Average Properties; 1.3.5 Density Profiles.

1.3.6 Hydrogen Bonding1.3.7 Diffusion Coefficient; 1.3.7.1 Einstein Relation; 1.3.7.2 Green-Kubo Relation; 1.3.8 Residence Time; 1.3.9 Free Energy Calculations; 1.3.9.1 Basic Formulation of Free Energy Calculations; 1.3.9.2 Umbrella Sampling Method; 1.3.9.3 Weighted Histogram Analysis Method (WHAM); 1.4 Mesoscopic Approach; 1.4.1 Introduction to LBM; 1.4.2 D2Q9 Square Lattice; 1.4.3 Model Development for the 2-D Flow of a Pure Fluid; 1.4.4 Equilibrium Distribution Function; 1.4.5 Boundary Conditions; 1.4.6 LBM-Based Model for Adsorption in Packed Beds; 1.4.7 Adsorption Breakthrough Analysis.

1.4.8 Boundary Conditions1.5 Experimental Techniques; 1.5.1 Equilibrium Adsorption Loading from Flow Study; References; Chapter 2: Graphene Nanopores-Based Separation of Impurities from Aqueous Medium; 2.1 Introduction; 2.2 Separation of Metal Ions from Aqueous Solution; 2.2.1 Graphene-Based Membranes; 2.2.2 Graphene Oxide; 2.3 Separation of Organic Compounds; 2.4 Potential of Mean Force (PMF); 2.5 Summary; Acknowledgments; References; Chapter 3: Computational Chemistry Assisted Simulation for Metal Ion Separation in the Aqueous-Organic Biphasic Systems; 3.1 Introduction.

3.2 Complexation of U(VI) towards N, N-Dihexyl-2-ethylhexanamide (DH2EHA)3.2.1 Structure and Structural Parameters of Various Chemical Species; 3.2.2 Binding and Free Energy of Complexation; 3.3 Complexation of and Pu4+ towards N, N-dihexyloctanamide (DHOA); 3.3.1 Structure and Structural Parameters of Various Chemical Species; 3.3.2 Free Energy of Extraction; 3.4 Complexation Selectivity of and Pu4+ Ion towards Tetramethyl Diglycolamide (TMDGA); 3.4.1 Structure and Structural Parameters of Various Chemical Species; 3.4.2 Solvation and Free Energy of Extraction.

3.5 Binding of and Pu4+ Ions with Ethylene Glycol Methacrylate Phosphate Anchored Graphene Oxide3.5.1 Structure and Thermodynamics; 3.6 Uranyl-TBP Complexes at the Aqueous-Organic Interface; 3.6.1 Structural Parameters; 3.7 Separation of Minor Actinides using N-Donor Containing Extractants; 3.8 Conclusion; Acknowledgments; References; Chapter 4: Aqueous Separation in Metal-Organic Frameworks: From Experiments to Simulations; 4.1 Introduction; 4.2 Water Stability; 4.3 Experimental Studies; 4.3.1 Cations; 4.3.2 Anions; 4.3.3 Organics; 4.4 Simulation Studies; 4.4.1 Water Desalination.

4.4.2 Biofuel Purification.

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