Cargando…
Molecular Modeling of Geochemical Reactions : an Introduction.
Molecular processes in nature affect human health, the availability of resources and the Earth s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible.
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Somerset :
Wiley,
2016.
|
| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Title Page ; Copyright; Contents; List of Contributors; Preface; Chapter 1 Introduction to the Theory and Methods of Computational Chemistry ; 1.1 Introduction; 1.2 Essentials of Quantum Mechanics; 1.2.1 The Schrödinger Equation; 1.2.2 Fundamental Examples; 1.3 Multielectronic Atoms; 1.3.1 The Hartree and Hartree-Fock Approximations; 1.3.2 Density Functional Theory; 1.4 Bonding in Molecules and Solids; 1.4.1 The Born-Oppenheimer Approximation; 1.4.2 Basis Sets and the Linear Combination of Atomic Orbital Approximation; 1.4.3 Periodic Boundary Conditions.
- 1.4.4 Nuclear Motions and Vibrational Modes1.5 From Quantum Chemistry to Thermodynamics; 1.5.1 Molecular Dynamics; 1.6 Available Quantum Chemistry Codes and Their Applications; References; Chapter 2 Force Field Application and Development ; 2.1 Introduction; 2.2 Potential Forms; 2.2.1 The Non-bonded Interactions; 2.2.2 The Bonded Interactions; 2.2.3 Polarisation Effects; 2.2.4 Reactivity; 2.2.5 Fundamentals of Coarse Graining; 2.3 Fitting Procedure; 2.3.1 Combining Rules Between Unlike Species; 2.3.2 Optimisation Procedures for All-Atom Force Fields; 2.3.3 Deriving CG Force Fields.
- 2.3.4 Accuracy and Limitations of the Fitting2.3.5 Transferability; 2.4 Force Field Libraries; 2.4.1 General Force Fields; 2.4.2 Force Field Libraries for Organics: Biomolecules with Minerals; 2.4.3 Potentials for the Aqueous Environment; 2.4.4 Current CGFF Potentials; 2.4.5 Multi-scale Methodologies; 2.5 Evolution of Force Fields for Selected Classes of Minerals; 2.5.1 Calcium Carbonate; 2.5.2 Clay Minerals; 2.5.3 Hydroxides and Hydrates; 2.5.4 Silica and Silicates; 2.5.5 Iron-Based Minerals; 2.6 Concluding Remarks; References; Chapter 3 Quantum-Mechanical Modeling of Minerals.
- 3.1 Introduction3.2 Theoretical Framework; 3.2.1 Translation Invariance and Periodic Boundary Conditions; 3.2.2 HF and KS Methods; 3.2.3 Bloch Functions and Local BS; 3.3 Structural Properties; 3.3.1 P-V Relation Through Analytical Stress Tensor; 3.3.2 P-V Relation Through Equation of State; 3.4 Elastic Properties; 3.4.1 Evaluation of the Elastic Tensor; 3.4.2 Elastic Tensor-Related Properties; 3.4.3 Directional Seismic Wave Velocities and Elastic Anisotropy; 3.5 Vibrational and Thermodynamic Properties; 3.5.1 Solid-State Thermodynamics; 3.6 Modeling Solid Solutions; 3.7 Future Challenges.