LEADER 07205nam 22008053 450 001 9911009167103321 005 20250523181839.0 010 $a9780750322751 010 $a0750322756 010 $a9780750322768 010 $a0750322764 024 7 $a10.1088/978-0-7503-2276-8 035 $a(CKB)5590000000629850 035 $a(CaBNVSL)thg00082705 035 $a(OCoLC)1280155254 035 $a(IOP)9780750322768 035 $a(MiAaPQ)EBC31253203 035 $a(Au-PeEL)EBL31253203 035 $a(EXLCZ)995590000000629850 100 $a20250523d2021 uy 0 101 0 $aeng 135 $aurcn||||m|||a 181 $2rdacontent 182 $2isbdmedia 183 $2rdacarrier 200 10$aMolecular theory of electric double layers /$fDimiter N. Petsev, Frank van Swol and Laura J.D. Frink 205 $a1st ed. 210 1$aBristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) :$cIOP Publishing,$d[2021] 215 $a1 online resource (various pagings) $cillustrations (some color) 225 1 $aIOP ebooks 300 $a"Version: 202110"--Title page verso. 311 08$a9780750322775 311 08$a0750322772 311 08$a9780750322744 311 08$a0750322748 320 $aIncludes bibliographical references. 327 $a1. Introduction : a historical overview -- 1.1. Charges and fields -- 1.2. Electrostatics of systems with distributed charges -- 1.3. The concept of electric double layer 327 $apart I. Theory. 2. The origin of charge at interfaces involving electrolyte solutions -- 2.1. Effects of the surface chemical reactions and the charge regulation model -- 2.2. Effects due to physical adsorption -- 2.3. Structural effects on the ionic and solvent concentration at the interface 327 $a3. Continuum models of the electric double layers -- 3.1. The Poisson-Boltzmann equation -- 3.2. Electric double layer models based on the Poisson-Boltzmann equation : exact and approximate solutions -- 3.3. Beyond the Boltzmann distribution : the semiconductor-electrolyte interface -- 3.4. Electrokinetic phenomena -- 3.5. Deficiencies of the continuum approach 327 $a4. Integral equation theory -- 4.1. Background -- 4.2. Percus-Yevick closure -- 4.3. The hypernetted-chain closure -- 4.4. The mean spherical approximation (MSA) -- 4.5. Hard sphere mixtures -- 4.6. The Ornstein-Zernike equations approach to studying electric double layers 327 $a5. Perturbation and mean field theory -- 5.1. Background -- 5.2. Virial expansions -- 5.3. Zwanzig's perturbation theory -- 5.4. Mean field theory 327 $a6. Density functional theory -- 6.1. Density functional theory for electronic structure -- 6.2. Density functional theory for classical fluids 327 $a7. Classical-DFT for electrolyte interfaces -- 7.1. Molecular models of electrolytes -- 7.2. Classical-DFT for point-charge electrolytes -- 7.3. Classical-DFT for finite-size electrolytes -- 7.4. Classical-DFT with correlations -- 7.5. Classical-DFT with cohesive interactions -- 7.6. Classical-DFT for systems with active surfaces -- 7.7. Classical-DFT for water -- 7.8. Classical-DFT for electrokinetic systems 327 $apart II. Structure of a single electric double layer : effects due to surface charge regulation and non-Coulombic interactions. 8. Molecular properties of a single electric double layer -- 8.1. Classical density functional theory model of a single flat electric double layer -- 8.2. Solution structure in an electric double layer with surface charge regulation -- 8.3. Conclusions 327 $a9. Ionic solvation effects and solvent-solvent interactions -- 9.1. Solvation of the potential determining ions -- 9.2. Solvation of the positive non-potential determining ions -- 9.3. Solvation of the negative non-potential determining ions -- 9.4. Effect of the solvent-solvent fluid interactions -- 9.5. Conclusions 327 $a10. Surface solvation and non-Coulombic ion-surface interactions -- 10.1. Solvent-surface interactions. Solvophilic and solvophobic surfaces -- 10.2. Effect of the non-Coulombic interactions between the potential determining ions and the charged wall -- 10.3. Effect of the non-Coulombic positive ions--surface interactions -- 10.4. Effect of the non-Coulombic negative ions--surface interactions -- 10.5. Conclusions 327 $a11. The potential distribution in the electric double layer and its relationship to the fluid charge -- 11.1. The Poisson equation for structured electrolyte solutions -- 11.2. Molecular interpretation of the Helmholtz planes, the Stern-Grahame layer, and the electrokinetic shear plane -- 11.3. Conclusions 327 $a12. Electric double layers containing multivalent ions -- 12.1. Multivalent ion density profiles in the electric double layer -- 12.2. Effect of the non-potential-determining ions valency on the density profiles of the potential determining ions in the electric double layer -- 12.3. Non-Coulombic surface interactions, charge and potential distributions in the Stern-Grahame layer and beyond -- 12.4. Conclusions 327 $a13. Ionic size effects -- 13.1. Ionic size variations and solution density -- 13.2. Conclusions 327 $apart III. Numerical methods. 14. Molecular simulation : methods -- 14.1. Background -- 14.2. Molecular dynamics methods -- 14.3. The potential distribution theorem (PDT) -- 14.4. Simulation routes to the grand potential 327 $a15. Molecular simulation : applications -- 15.1. Background -- 15.2. One-component plasma -- 15.3. Molten salts -- 15.4. Bulk electrolytes 327 $a16. Numerical methods for classical-DFT -- 16.1. Solution methods -- 16.2. Algorithms for constructing phase diagrams. 330 3 $aThe electrical double layer describes charge and potential distributions that form at the interface between electrolyte solutions and the surface of an object, and they play a fundamental role in chemical and electrochemical behaviour. Colloid science, electrochemistry, material science, and biology are a few examples where such interfaces play a crucial role. The focus of this book is on the application of modern liquid state theories to the properties of electric double layers, where it demonstrates the ability of statistical mechanical approaches, such as the classical density functional theory, to provide insights and details that will enable a better and more quantitative understanding of electric double layers. The book will be essential reading for advanced students and researchers in interfacial science and its numerous applications. 410 0$aIOP ebooks. 606 $aElectric double layer 606 $aSurface chemistry 615 0$aElectric double layer. 615 0$aSurface chemistry. 676 $a541.37 700 $aPetsev$b D. N$g(Dimiter Nikolov),$f1962-$01837019 702 $aSwol$b Frank van 702 $aFrink$b Laura J. D. 712 02$aInstitute of Physics (Great Britain), 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9911009167103321 996 $aMolecular theory of electric double layers$94415315 997 $aUNINA