Computational Studies of Molecular Self-assembly at Surfaces

Computational Studies of Molecular Self-assembly at Surfaces

Author: Simone Conti

Publisher:

Published: 2016

Total Pages: 0

ISBN-13:

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Molecular self-assembly at surfaces is a prominent example of self-organization of matter with outstanding technological applications. The ability to predict the structure of the self-assembled monolayer (SAM) formed at equilibrium is of great fundamental and technological importance. In this dissertation I present a self-consistent theory for a first-principle interpretation of 2D self-assembly based on modeling and statistical thermodynamics. The developed framework provides access to the thermodynamic stability of the SAM and to its concentration dependence. This allows to study competitive equilibria at surfaces and to rationalize the 2D polymorphism evidenced by scanning probe techniques. The theory predicts the existence of a critical concentration of monomers, which is used to set an absolute scale for the 2D self-assembly propensity. Last, four technological applications are discussed, showing the potentials of the developed framework.


Mesoscale Chemistry

Mesoscale Chemistry

Author: National Research Council

Publisher: National Academies Press

Published: 2015-08-06

Total Pages: 229

ISBN-13: 030937331X

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In the last few decades great strides have been made in chemistry at the nanoscale, where the atomic granularity of matter and the exact positions of individual atoms are key determinants of structure and dynamics. Less attention, however, has been paid to the mesoscale-it is at this scale, in the range extending from large molecules (10 nm) through viruses to eukaryotic cells (10 microns), where interesting ensemble effects and the functionality that is critical to macroscopic phenomenon begins to manifest itself and cannot be described by laws on the scale of atoms and molecules alone. To further explore how knowledge about mesoscale phenomena can impact chemical research and development activities and vice versa, the Chemical Sciences Roundtable of the National Research Council convened a workshop on mesoscale chemistry in November 2014. With a focus on the research on chemical phenomena at the mesoscale, participants examined the opportunities that utilizing those behaviors can have for developing new catalysts, adding new functionality to materials, and increasing our understanding of biological and interfacial systems. The workshop also highlighted some of the challenges for analysis and description of mesoscale structures. This report summarizes the presentations and discussion of the workshop.


Molecular Self-Assembly

Molecular Self-Assembly

Author: Alex Li Dequan

Publisher: CRC Press

Published: 2012-12-20

Total Pages: 464

ISBN-13: 9814364312

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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


Theoretical Investigations of Molecular Self-assembly on Symmetric Surfaces

Theoretical Investigations of Molecular Self-assembly on Symmetric Surfaces

Author: Emilian Tuca

Publisher:

Published: 2019

Total Pages:

ISBN-13:

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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.


Self-Assembling Systems

Self-Assembling Systems

Author: Li-Tang Yan

Publisher: John Wiley & Sons

Published: 2016-10-06

Total Pages: 384

ISBN-13: 1119113156

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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


Self-Assembly of Flat Organic Molecules on Metal Surfaces

Self-Assembly of Flat Organic Molecules on Metal Surfaces

Author: Manuela Mura

Publisher: Springer Science & Business Media

Published: 2012-06-30

Total Pages: 181

ISBN-13: 3642303250

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Manuela Mura's thesis is devoted to ab initio studies of self-assembled organic molecules on a gold surface. This area of research is particularly vibrant because of the various applications such studies have in nanoscience and surface chemistry and physics. In this thesis Manuela Mura uses theory to suggest atomistic models for the observed assembled and she proposes an assembly mechanism. The methods and results developed as part of this work will be of wide interest to physicists and chemists working on the assemblies of organic molecules on crystal surfaces.


Molecular Self-assembly

Molecular Self-assembly

Author: James P. Comrie

Publisher:

Published: 2011

Total Pages: 0

ISBN-13: 9781611224122

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Molecular self-assembly is the process by which molecules adopt a defined arrangement without guidance or management from an outside source. Molecular assembly into well-defined nanoscopic/meoscopic structures plays a significant role in nanobiological and nanomaterial sciences, and thus has attracted a great deal of attention in both fundamental and applied studies. This book presents current research in the study of molecular self-assembly, including directed molecular assembly on metal surfaces; controlled self-assembly of macrocyclic molecules based on calixarenes in functional supramolecular entities; the self-assembly, chirality and polymorphism of bacterial flagellar filament; self-assembly as a key process in bottom-up technologies from nano to microscales; and, the supramolecular helix formation from designed peptides coded and non-coded amino acids.


Protein Self-Assembly

Protein Self-Assembly

Author: Jennifer J. McManus

Publisher: Humana

Published: 2020-08-08

Total Pages: 266

ISBN-13: 9781493996803

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This volume explores experimental and computational approaches to measuring the most widely studied protein assemblies, including condensed liquid phases, aggregates, and crystals. The chapters in this book are organized into three parts: Part One looks at the techniques used to measure protein-protein interactions and equilibrium protein phases in dilute and concentrated protein solutions; Part Two describes methods to measure kinetics of aggregation and to characterize the assembled state; and Part Three details several different computational approaches that are currently used to help researchers understand protein self-assembly. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Thorough and cutting-edge, Protein Self-Assembly: Methods and Protocols is a valuable resource for researchers who are interested in learning more about this developing field.