Theory and Simulations of Molecular Self-assembly
Author | : Sanat Mohanty |
Publisher | : |
Total Pages | : 626 |
Release | : 2001 |
Genre | : Block copolymers |
ISBN | : |
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Author | : Sanat Mohanty |
Publisher | : |
Total Pages | : 626 |
Release | : 2001 |
Genre | : Block copolymers |
ISBN | : |
Author | : Li-Tang Yan |
Publisher | : John Wiley & Sons |
Total Pages | : 384 |
Release | : 2016-10-06 |
Genre | : Science |
ISBN | : 1119113156 |
Provides comprehensive knowledge on concepts, theoretical methods and state-of-the-art computational techniques for the simulation of self-assembling systems Looks at the field of self-assembly from a theoretical perspective Highlights the importance of theoretical studies and tailored computer simulations to support the design of new self-assembling materials with useful properties Divided into three parts covering the basic principles of self-assembly, methodology, and emerging topics
Author | : Emilian Tuca |
Publisher | : |
Total Pages | : |
Release | : 2019 |
Genre | : |
ISBN | : |
Surface self-assembly, the spontaneous aggregation of molecules into ordered, sta- ble, noncovalently joined structures in the presence of a surface, is of great importance to the bottom-up manufacturing of materials with desired functionality. As a bulk phenomenon informed by molecular-level interactions, surface self-assembly involves coupled processes spanning multiple length scales. Consequently, a computational ap- proach towards investigating surface self-assembled systems requires a combination of quantum-level electronic structure calculations and large-scale multi-body classical simulations. In this work we use a range of simulation approaches from quantum-based methods, to classical atomistic calculations, to mean-field approximations of bulk mixed phases, and explore the self-assembly strategies of simple dipoles and polyaromatic hydrocarbons on symmetric surfaces.
Author | : Geuorgui Bourov |
Publisher | : |
Total Pages | : 112 |
Release | : 2005 |
Genre | : |
ISBN | : |
The phase diagrams of different amphiphilic molecular structures are investigated in separate simulations by employing the Gibbs Ensemble Monte Carlo method with an implemented configurational-bias technique. The computer simulations of the above mentioned amphiphilic systems are done in an area where physics, biology and chemistry are closely connected and advances in applications require the use of new theoretical, experimental and simulation methods for a better understanding of their self-assembling properties. Obtained simulation results demonstrate the connection between the structure of amphiphilic molecules and the properties of their thermodynamically stable aggregates and thus build a foundation for many applications of the remarkable phenomena of amphiphilic self-assembly in the area of nanotechnology.
Author | : Alex Li Dequan |
Publisher | : CRC Press |
Total Pages | : 464 |
Release | : 2012-12-20 |
Genre | : Science |
ISBN | : 9814364312 |
In the past several decades, molecular self-assembly has emerged as one of the main themes in chemistry, biology, and materials science. This book compiles and details cutting-edge research in molecular assemblies ranging from self-organized peptide nanostructures and DNA-chromophore foldamers to supramolecular systems and metal-directed assemblies
Author | : Edward J. Maginn |
Publisher | : Springer Nature |
Total Pages | : 228 |
Release | : 2021-03-25 |
Genre | : Science |
ISBN | : 9813366397 |
This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.
Author | : Tien Minh Phan |
Publisher | : |
Total Pages | : |
Release | : 2021 |
Genre | : |
ISBN | : |
The study of molecular self-assembly has attracted considerable interest over the decades due to its wide-ranging applications in chemistry, materials science, and biology. The challenge in studying molecular self-assembly is that it involves complex spatiotemporal scales ranging from short-lived microscopic events to lifelong macroscopic architectures. This work aims to investigate the molecular self-assembly in different systems to better understand the macroscopic properties of microscopic activities. To overcome the complexity of time scale and length scale, we employed a combination of computer simulations and simple analytic theories to develop multi-scale models to study the systems of interest. We find that: (1) in the slow growth regime of crystalline solids, impurity particles can speed up crystal growth with minimal impact on the final product, (2) in the self-assembly of peptides into amyloid fibrils the conformational entropy plays an important role in the transition from nucleation to elongation, (3) in biomolecule condensates, the surface tension arises from the competition between binding energy and configurational entropy. These results highlight the power of multi-scale models to interpret macroscopic physical observables in terms of fundamental microscopic mechanisms in molecular self-assembly processes.
Author | : Yoon S. Lee |
Publisher | : John Wiley & Sons |
Total Pages | : 482 |
Release | : 2011-10-24 |
Genre | : Technology & Engineering |
ISBN | : 1118103696 |
A fundamental resource for understanding and developing effective self-assembly and nanotechnology systems Systematically integrating self-assembly, nanoassembly, and nanofabrication into one easy-to-use source, Self-Assembly and Nanotechnology Systems effectively helps students, professors, and researchers comprehend and develop applicable techniques for use in the field. Through case studies, countless examples, clear questions, and general applications, this book provides experiment-oriented techniques for designing, applying, and characterizing self-assembly and nanotechnology systems. Self-Assembly and Nanotechnology Systems includes: Techniques for identifying assembly building units Practical assembly methods to focus on when developing nanomaterials, nanostructures, nanoproperties, nanofabricated systems, and nanomechanics Algorithmic diagrams in each chapter for a general overview Schematics designed to link assembly principles with actual systems Hands-on lab activities This informative reference also analyzes the diverse origins and structures of assembly building units, segmental analysis, and selection of assembly principles, methods, characterization techniques, and predictive models. Complementing the author's previous conceptually based book on this topic, Self-Assembly and Nanotechnology Systems is a practical guide that grants practitioners not only the skills to properly analyze assembly building units but also how to work with applications to exercise and develop their knowledge of this rapidly advancing scientific field.
Author | : Xiangze Zeng |
Publisher | : |
Total Pages | : 134 |
Release | : 2017 |
Genre | : |
ISBN | : |
Author | : Laurent Billon |
Publisher | : John Wiley & Sons |
Total Pages | : 290 |
Release | : 2016-09-06 |
Genre | : Technology & Engineering |
ISBN | : 1118887123 |
This book describes techniques of synthesis and self-assembly of macromolecules for developing new materials and improving functionality of existing ones. Because self-assembly emulates how nature creates complex systems, they likely have the best chance at succeeding in real-world biomedical applications. • Employs synthetic chemistry, physical chemistry, and materials science principles and techniques • Emphasizes self-assembly in solutions (particularly, aqueous solutions) and at solid-liquid interfaces • Describes polymer assembly driven by multitude interactions, including solvophobic, electrostatic, and obligatory co-assembly • Illustrates assembly of bio-hybrid macromolecules and applications in biomedical engineering