Foundations of molecular modeling and simulation : select papers from FOMMS 2018 / / editors, Edward J. Maginn, Jeffrey Errington

• Pubblicazione: Singapore : , : Springer, , [2021]; ©2021
• Descrizione fisica: 1 online resource (x, 220 pages) : illustrations
• Disciplina: 541.220113
• Soggetto topico: Molecular structure - Computer simulation; Molecules - Models - Computer simulation; Quantum chemistry - Data processing
• Persona (resp. second.): ErringtonJeffrey R <1973-> (Jeffrey Richard); MaginnEdward J.
• Nota di bibliografia: Includes bibliographical references.
• Nota di contenuto: Intro -- Preface -- Contents -- About the Editors -- Strain Controlling Catalytic Efficiency of Water Oxidation for Ni1−xFexOOH Alloy -- 1 Introduction -- 2 Methods and Calculation Details -- 3 Results -- 4 Conclusions -- Appendix -- References -- The Role of Entropy in the Structural Transitions in Zeolitic Imidazolate Frameworks -- 1 Introduction -- 2 Structural Transitions in Zeolitic Imidazolate Frameworks -- 3 Conclusions -- References -- Coarse-Grained Modeling and Simulations of Thermoresponsive Biopolymers and Polymer Nanocomposites with Specific and Directional Interactions -- 1 Introduction -- 2 Oligomers of Nucleic Acids -- 2.1 Background -- 2.2 Model -- 2.3 Method: Simulations and Analyses -- 2.4 Key Results -- 2.5 Limitations and Potential Future Directions -- 3 Collagen-like Peptides -- 3.1 Background -- 3.2 Model -- 3.3 Method: Simulation and Analyses -- 3.4 Key Results -- 3.5 Future Directions -- 4 Polymer Nanocomposites (PNCs) -- 4.1 Background -- 4.2 Model -- 4.3 Method: Simulation and Analyses -- 4.4 Key Results -- 4.5 Limitations and Future Directions -- 5 Conclusions -- References -- Dissipative Particle Dynamics Approaches to Modeling the Self-Assembly and Morphology of Neutral and Ionic Block Copolymers in Solution -- 1 Introduction -- 2 Theory: Micellization of Block Copolymers -- 2.1 Neutral BCP-Based Micelles -- 2.2 Ionic BCP-Based Micelles -- 3 DPD Simulations -- 3.1 Simulations of Neutral Block Copolymers -- 3.2 Ionic Block Copolymers -- 3.3 Charge Calculated pseudo-Explicitly -- 3.4 Charge Incorporated Within Conservative Force -- 4 Summary -- References -- The Statistical Mechanics of Solution-Phase Nucleation: CaCO3 Revisited -- 1 Introduction -- 2 Methods -- 2.1 Construction of a Molecular-Based Potential Model -- 2.2 Determining Cluster Size Distributions -- 3 Results and Discussion. ; 3.1 The Initial Stages of Nucleation of CaCO3 -- 3.2 Construction of the Two-Component Solution Model -- 3.3 Formalism Between Dynamical and Classical Nucleation Theories -- 4 Summary and Future Overview -- 5 Appendix -- References -- Efficient Sampling of High-Dimensional Free Energy Landscapes: A Review of Parallel Bias Metadynamics -- 1 Introduction -- 2 Theory -- 3 Conclusions -- References -- Coarse-Grained Force Fields Built on Atomistic Force Fields -- 1 Introduction -- 2 Methodologies -- 2.1 The Mapping Rules -- 2.2 Functional Forms -- 2.3 Parameterization -- 3 Representative Cases -- 3.1 Benzene -- 3.2 Small Molecules, Alkanes and Polyethylene -- 3.3 Mixtures of Small Molecules -- 3.4 Water -- 3.5 Electrolyte Aqueous Solutions -- 3.6 PDMS and PEO Polymers -- 4 Conclusions -- Appendix -- On the Temperature Dependency of CGFF -- The Combination Rules -- Simulation Methods -- TEAM-CG Bonded Parameters -- TEAM-CG Non-bonded Parameters -- References -- How Molecular Modelling Tools Can Help in Mitigating Climate Change -- 1 Introduction -- 2 Physicochemical Properties Calculations from Molecular-Based Theories and Molecular Simulations -- 2.1 The Statistical Associating Fluid Theory (SAFT) Equation of State -- 2.2 Molecular Simulations -- 3 Molecular Modelling of New Refrigerants -- 3.1 Pure Component Results -- 3.2 Blends-Results -- 4 CO2 Capture and Separation -- 4.1 Alternative Solvents for CO2 Capture -- 4.2 Novel Adsorbents for CO2 Capture -- 5 Summary and Conclusions -- References.
• Altri titoli varianti: FOMMS 2018
• Titolo autorizzato: Foundations of molecular modeling and simulation
• ISBN: 981-336-639-7
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910768172003321
• Lo trovi qui: Univ. Federico II
• Serie: Molecular Modeling and Simulation