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Author: Leebyn Thomas Chong
Publisher:
ISBN:
Category : Molecular dynamics
Languages : en
Pages : 113
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Book Description
Interfacial phenomena and the associated kinetic, thermodynamic and structural properties are relevant in a variety of applications spanning energy, sustainability and medicine. Catalytic materials for alternate energy sources are critically dependent upon nanoscale surface morphologies to control reactant adsorption. Similarly, heavy metal removal by pH responsive branched polymers relies on the chelating properties of the adsorbant. Finally, asymmetric functionalization of nanoparticles can be used to create nanomaterials via self-assembly for use in multi-functional drug delivery platforms. Although experimental investigations have successfully characterized materials with functionalized surfaces, the interfacial phenomena are poorly understood at the molecular level. Thus, efforts in computational modeling are used to explain surface mechanisms. However, all-atom simulations are computationally expensive, and are limited to capturing short spatiotemporal scales. This dissertation proposes new multiscale modeling tools and methodologies for designing functionalized surfaces for controlling interfacial phenomenon. Through implicit solvent force fields and coarse-graining schemes, simulations using models of functionalized surfaces are able to resolve longer length and time scales. Investigations of interfacial phenomena include water adsorption on titanium dioxide, lead ion capture by anchored polyamidoamine dendrons, and aggregation of polymer-grafted cowpea mosaic virus capsids, via the use of the molecular dynamics simulation technique. The new models are validated by comparisons with experiments and other computational studies, and are used to provide fundamental insight via characterization of the system properties.
Author: Leebyn Thomas Chong
Publisher:
ISBN:
Category : Molecular dynamics
Languages : en
Pages : 113
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Book Description
Interfacial phenomena and the associated kinetic, thermodynamic and structural properties are relevant in a variety of applications spanning energy, sustainability and medicine. Catalytic materials for alternate energy sources are critically dependent upon nanoscale surface morphologies to control reactant adsorption. Similarly, heavy metal removal by pH responsive branched polymers relies on the chelating properties of the adsorbant. Finally, asymmetric functionalization of nanoparticles can be used to create nanomaterials via self-assembly for use in multi-functional drug delivery platforms. Although experimental investigations have successfully characterized materials with functionalized surfaces, the interfacial phenomena are poorly understood at the molecular level. Thus, efforts in computational modeling are used to explain surface mechanisms. However, all-atom simulations are computationally expensive, and are limited to capturing short spatiotemporal scales. This dissertation proposes new multiscale modeling tools and methodologies for designing functionalized surfaces for controlling interfacial phenomenon. Through implicit solvent force fields and coarse-graining schemes, simulations using models of functionalized surfaces are able to resolve longer length and time scales. Investigations of interfacial phenomena include water adsorption on titanium dioxide, lead ion capture by anchored polyamidoamine dendrons, and aggregation of polymer-grafted cowpea mosaic virus capsids, via the use of the molecular dynamics simulation technique. The new models are validated by comparisons with experiments and other computational studies, and are used to provide fundamental insight via characterization of the system properties.
Author: Panagiotis Grammatikopoulos
Publisher: Elsevier
ISBN: 0128214988
Category : Technology & Engineering
Languages : en
Pages : 244
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Book Description
Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method’s relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. Explores the major modelling techniques used for different classes of nanomaterial Assesses the best modelling technique to use for each different type of nanomaterials Discusses the challenges of using certain modelling techniques with specific nanomaterials
Author: J.T. Davies
Publisher: Academic Press
ISBN: 0323148344
Category : Science
Languages : en
Pages : 507
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Book Description
Interfacial Phenomena examines the fundamental properties of various liquid interfaces. This book discusses the physics of surfaces; electrostatic and electrokinetic phenomena; and adsorption at liquid interfaces. The properties of monolayers; reactions at liquid surfaces; diffusion through interfaces; and disperse systems and adhesion are also deliberated. Other topics include the vapor pressures over curved surfaces; electrical capacity of the double layer; applications of electrophoresis; and thermodynamics of adsorption and desorption. The experimental methods of spreading films at the oil-water interface; penetration into monolayers; experiments on dynamic systems; and spontaneous emulsification are likewise covered in this text. This book is beneficial to chemical engineers and students concerned with interfacial phenomena.
Author: Luis L. Bonilla
Publisher: Springer
ISBN: 331976599X
Category : Mathematics
Languages : en
Pages : 312
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Book Description
This volume gathers selected contributions from the participants of the Banff International Research Station (BIRS) workshop Coupled Mathematical Models for Physical and Biological Nanoscale Systems and their Applications, who explore various aspects of the analysis, modeling and applications of nanoscale systems, with a particular focus on low dimensional nanostructures and coupled mathematical models for their description. Due to the vastness, novelty and complexity of the interfaces between mathematical modeling and nanoscience and nanotechnology, many important areas in these disciplines remain largely unexplored. In their efforts to move forward, multidisciplinary research communities have come to a clear understanding that, along with experimental techniques, mathematical modeling and analysis have become crucial to the study, development and application of systems at the nanoscale. The conference, held at BIRS in autumn 2016, brought together experts from three different communities working in fields where coupled mathematical models for nanoscale and biosystems are especially relevant: mathematicians, physicists (both theorists and experimentalists), and computational scientists, including those dealing with biological nanostructures. Its objectives: summarize the state-of-the-art; identify and prioritize critical problems of major importance that require solutions; analyze existing methodologies; and explore promising approaches to addressing the challenges identified. The contributions offer up-to-date introductions to a range of topics in nano and biosystems, identify important challenges, assess current methodologies and explore promising approaches. As such, this book will benefit researchers in applied mathematics, as well as physicists and biologists interested in coupled mathematical models and their analysis for physical and biological nanoscale systems that concern applications in biotechnology and medicine, quantum information processing and optoelectronics.
Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
ISBN: 9400707118
Category : Science
Languages : en
Pages : 1451
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Book Description
The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
Author:
Publisher:
ISBN:
Category : Chemistry, Technical
Languages : en
Pages : 528
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Book Description
Author: Aravind Asthagiri
Publisher: Royal Society of Chemistry
ISBN: 1849734518
Category : Science
Languages : en
Pages : 277
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Book Description
This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.
Author:
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 946
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Book Description
Author: National Research Council
Publisher: National Academies Press
ISBN: 030909612X
Category : Science
Languages : en
Pages : 469
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Book Description
Advances in computer science and technology and in biology over the last several years have opened up the possibility for computing to help answer fundamental questions in biology and for biology to help with new approaches to computing. Making the most of the research opportunities at the interface of computing and biology requires the active participation of people from both fields. While past attempts have been made in this direction, circumstances today appear to be much more favorable for progress. To help take advantage of these opportunities, this study was requested of the NRC by the National Science Foundation, the Department of Defense, the National Institutes of Health, and the Department of Energy. The report provides the basis for establishing cross-disciplinary collaboration between biology and computing including an analysis of potential impediments and strategies for overcoming them. The report also presents a wealth of examples that should encourage students in the biological sciences to look for ways to enable them to be more effective users of computing in their studies.
Author: Stefan T. Bromley
Publisher: CRC Press
ISBN: 1466576448
Category : Science
Languages : en
Pages : 429
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Book Description
Computational Modeling of Inorganic Nanomaterials provides an accessible, unified introduction to a variety of methods for modeling inorganic materials as their dimensions approach the nanoscale. With contributions from a team of international experts, the book guides readers on choosing the most appropriate models and methods for studying the stru
