Computational Methods for the Multiscale Modeling of Soft Matter by Carbone, Paola; Clarke, Nigel;

Hosszú leírás:

This book provides a concise description of a variety of simulation methods to model soft matter with a particular focus on polymeric systems. Along with the fundamental concepts of the theory behind the methods, a comprehensive set of examples taken from the broad pool of soft materials is included. These exemplify how, thanks to the increased computational resources nowadays available to almost any research group, computational methods have become a powerful tool to sit alongside other experimental characterizations and show their increasing relevance for the manufacturing sector. Chapters illustrate how modeling techniques can be used to aid interpretation of experimental data, and how experiments can be used to parameterize models.

Bringing together all these modeling approaches and applications into one coherent volume, Computational Methods for the Multiscale Modeling of Soft Matter provides a one-stop resource that is written primarily for postgraduate students and researchers in materials science, computational physics, and chemists and chemical engineers interested in learning about simulation methods for soft materials such as polymers, surfactants, and colloids.

This is the first volume to publish in Elsevier's Methods in Molecular and Materials Modelling book series, curated by Sir Richard Catlow.

• Introduces the theoretical underpinnings of a broad range of soft matter modeling techniques
• Demonstrates the critical assessment of the strengths and weaknesses of each of the techniques, including comparisons with experimental data when possible
• Provides example applications to guide the reader through how techniques can be used in practice

Tartalomjegyzék:

Foreword by Sir Richard Catlow
Preface by Paola Carbone and Nigel Clarke

Part I: Soft Matter Modelling Methods

1. Using Dissipative Particles Dynamics to Model Polymeric Systems
2. Self Consistent Field Theory and Field Theoretic Simulations for Predicting Microphase Separation in Block Copolymers
3. Simulations of Colloidal Systems
4. Methods to Model Ionic Systems
5. Capturing Atomistic Dynamics of Macromolecules via Coarse-Grained Modeling
6. Mixing Atoms and Coarse-Grained Beads in Modeling Polymers

Part II: Applications

7. Monte Carlo Simulations of Packings of Colloidal Systems
8. Insights into Morphology and Ion Transport from Simulations of Ionic Polymers
9. Modelling charge transfer in polymers
10. The Fascinating Behavior of Polymers at Interfaces
11. Polymer Field Theory Calculations of Grafted Nanoparticles
12. Nanocomposites. Applying MD to Determine Polymer Structure and Dynamics in the Presence of Nanoparticles
13. Free Volume Elements in Polymer Membranes: Theory, Characterization, Functional Significance, and Design Strategy
14. Polymer Composites Modeling in the Tyre Industry