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Diffuse Scattering and Defect Structure Simulations : A cook book using the program DISCUS
Reinhard B. Neder and Thomas Proffen
Published in print: 2008 Published Online: Publisher: Oxford University Press September 2008 DOI: 10.1093/ ISBN: 9780199233694 eISBN: 9780191715563 acprof:oso/9780199233694.001.0001 Item type: book

In recent years it has become apparent that merely knowing and understanding the average atomic structure is insufficient for comprehending material properties fully. Deviations from this average structure play an important role regarding these properties. To understand the defect or local structure one has to study diffuse scattering and go beyond the classic interpretation of Bragg intensities. Although there is an increasing interest in analysing disordered materials, as expressed by a number of recent text books, the practical aspects of this analysis are not yet widely known. A detailed step-bystep guide that explains how to simulate disordered materials has been missing. This book covers the full range; from basic steps such as how to build a computer model of the crystal to complex disorder models such as domains, stacking faults, and nanoparticles. It also explains how to use advanced refinement techniques to determine the parameters of a disordered structure. This book provides many examples of the simulation of disordered materials including the input files for DISCUS and explains the concepts and pitfalls encountered when simulating disordered materials.

Introduction

Reinhard B. Neder and Thomas Proffen in Diffuse Scattering and Defect Structure Simulations: A cook book using the program DISCUS
Published in print: 2008 Published Online: Publisher: Oxford University Press September 2008 DOI: 10.1093/ ISBN: 9780199233694 eISBN: 9780191715563 acprof:oso/9780199233694.003.0001 Item type: chapter

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This chapter gives a brief introduction into diffuse scattering and provides a discussion of disordered materials within the scope of this book.

Epilogue: A theory of crystallization?

ANGELO GAVEZZOTTI in Molecular Aggregation: Structure analysis and molecular simulation of crystals and liquids
Published in print: 2006 Published Online: Publisher: Oxford University Press January 2010 DOI: 10.1093/ ISBN: 9780198570806 eISBN: 9780191718779 acprof:oso/9780198570806.003.0015 Item type: chapter

In molecular crystallisation there are no first-rate laws, very few second-rate laws and many third-rate laws. The first-rate laws of thermodynamics become in such a context third-rate laws because the concept of phase is ill-defined in most if not all of the transformations involved in the evolution from a disperse molecular system to a molecular aggregate. There is a wide gap between the ever increasing ease with which the aggregation and crystallisation phenomenon can be studied thanks to calorimetry, X-ray diffraction, nuclear magnetic resonance, atomic force microscopy, molecular simulation, and the degree of understanding and control that may be gained from these experiments. If even laws are weak, the way to a theory seems even more problematic. This chapter examines whether a theory of crystallisation currently exists, laws and theories in chemistry, stages of molecular aggregation in oligomers, nanoparticles and mesoparticles, aggregation of macroscopic crystals, and the thermodynamics, kinetics, and symmetry of molecular aggregation.

Biodegradable nanocomposites based on poly(hydroxyalkanoates)

Narendra K. Singh and Pralay Maiti in Nanocomposites with Biodegradable Polymers: Synthesis, Properties, and Future Perspectives
Published in print: 2011 Published Online: Publisher: Oxford University Press September 2011 DOI: 10.1093/ ISBN: 9780199581924 eISBN: 9780191728853 acprof:oso/9780199581924.003.0012 Item type: chapter

This chapter aims at highlighting on recent development in preparation, characterization, properties, crystallization behaviors, thermal degradation, melt rheology, controlled biodegradation, and future
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application possibilities of polyhydroxyalkanoates (PHA) biodegradable polymers and their nanocomposites in presence of various nanoparticles. Biodegradable materials are attracting considerable interest in materials science research. Various types of nanofillers ranging from zero- to threedimensions, e.g. spherical particles, nanotube/nanowire, platelets like layered silicates are incorporated to reinforce the polyhydroxyalkanoate matrices. Different routes to prepare/synthesize PHA nanocomposites are discussed; the effect of nanofillers on the structure, properties, and processing behaviour of PHA is accounted elaborately. Works on intercalated or exfoliated structure have been presented in case of layered silicate nanofillers. One of the important aspects of this class of material is biodegradation. The biodegradation behaviour in presence of various nanoparticles is described. Controlled biodegradation is another prime facet of this review. Finally, the new family of composite materials frequently exhibits remarkable improvements of mechanical and material properties when compared with pristine polymers or conventional micro- and macro-composites. Improvements can include a high storage modulus both in solid and molten states, increased tensile properties, decrease in gas permeability, thermal stability, increase and regulated biodegradation rate.

Processes for Photographic Sensitivity

Tadaaki Tani in Photographic Science: Advances in Nanoparticles, J-Aggregates, Dye Sensitization, and Organic Devices
Published in print: 2011 Published Online: Publisher: Oxford University Press January 2012 DOI: 10.1093/ ISBN: 9780199572953 eISBN: 9780191731266 acprof:oso/9780199572953.003.0004 Item type: chapter

The formation mechanisms and performance of Ag clusters (latent image centers) on AgX grains are described as reference for those of metal nanoparticles. On exposure to light, an electron and an interstitial silver ion alternately contribute to the nucleation and growth of one Ag cluster on each grain. On reduction, many Ag dimers are formed at surface kink sites on each grain and grow to nanoparticles when the sites are saturated. The Ag clusters thus formed are characterized in terms of their size, light absorption, and magnetism. Descriptions are made on chemical sensitization, stabilization, and development of AgX emulsions.

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Preparation and Performance of Silver Nanoparticles

Tadaaki Tani in Photographic Science: Advances in Nanoparticles, J-Aggregates, Dye Sensitization, and Organic Devices
Published in print: 2011 Published Online: Publisher: Oxford University Press January 2012 DOI: 10.1093/ ISBN: 9780199572953 eISBN: 9780191731266 acprof:oso/9780199572953.003.0008 Item type: chapter

In view of the fact that both Ag and AgX are face-centered cubic in crystal structure, the structure and preparation of regular (cubic and octahedral) and tabular AgX nanoparticles are compared with those of Ag nanoparticles to serve as references for the latter. Light absorption due to the surface plasmon resonance, electronic structure, catalysis for reduction of AgX grains, and Becquerel effect (extension of AgX response to longer wavelength by Ag nanoparticles on the grains) are described to serve as references for the property and performance of Ag nanoparticles on various substrates in light of the electron transfer across various interfaces.

Spin-transfer torques and nanomagnets

Daniel C. Ralph and Robert A. Buhrman in Concepts in Spin Electronics
Published in print: 2006 Published Online: Publisher: Oxford University Press September 2007 DOI: 10.1093/ ISBN: 9780198568216 eISBN: 9780191718212 acprof:oso/9780198568216.003.0005 Item type: chapter

This chapter presents simple ideas for understanding how spin-polarized currents can be used to exert spin-transfer torques in magnetic devices. The chapter reviews recent progress for measuring the magnetic dynamics that result from spin-transfer torques in 100-nm-scale metallic spin valves and magnetic tunnel junctions. The chapter also discusses how the transport of spin and charge in magnetic devices changes when the structures are made even smaller, extending from magnetic particles a micron in diameter, to a few nanometers, and down to a single molecule. As the size of the magnet shrinks, effects such as Coulomb blockade and energy-level quantization can become dominant, and it becomes necessary to move beyond simple independent-electron models to consider the true correlated many-electron quantum states at the root of ferromagnetism.

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Refining disordered structures

Reinhard B. Neder and Thomas Proffen in Diffuse Scattering and Defect Structure Simulations: A cook book using the program DISCUS
Published in print: 2008 Published Online: Publisher: Oxford University Press September 2008 DOI: 10.1093/ ISBN: 9780199233694 eISBN: 9780191715563 acprof:oso/9780199233694.003.0011 Item type: chapter

This chapter deals with the subject of refining the model of a disordered material based on diffraction data. Three different methods are presented: Reverse Monte Carlo (RMC), refinement of the PDF as a function of atom-atom distance, and the refinement of a set of parameters describing a defect structure using a differential evolutionary algorithm. The latter is the most powerful yet computer-hungry approach and two very detailed examples are given. The second example shows how to refine the powder diffraction pattern of a disordered nanoparticle. The refinement is based on a surprisingly small set of parameters needed to create these particles such as lattice parameters, particle diameter, and the stacking fault probability.

Photographic Science : Advances in Nanoparticles, JAggregates, Dye Sensitization, and Organic Devices
Tadaaki Tani
Published in print: 2011 Published Online: Publisher: Oxford University Press January 2012 DOI: 10.1093/ ISBN: 9780199572953 eISBN: 9780191731266 acprof:oso/9780199572953.001.0001 Item type: book

This book is composed of two parts: progresses in photographic science (Part I) and application of photographic science to new areas (Part II). Part I describes the accumulated knowledge of photographic science including its recent progresses. Descriptions are made on the structure, formation, and physical properties of silver halide (AgX) nanoparticles and grains, the formation and performance of Ag clusters and nanoparticles on AgX grains, and dye sensitization with J-aggregated dye layers on AgX grains. Part II describes the application of the abovestated knowledge to new areas now developing for the future. They include digital photography with CCD and CMOS as sensors, new nucleartruck emulsions for detection of unknown nuclear particles, silver nanoparticles with their surface plasmon resonance available for various purposes, dye-sensitized solar cells with Ru dyes on the layers of sintered nanoparticles of TiO2, and organic semiconductors in terms of light absorption and aggregation of dyes, electronic structures, behaviors
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of excitons, creation and transport of electronic charge carriers, and production of their devices in relation to colour films with J-aggregated dye layers on AgX grains. Leaving the accumulating knowledge on photographic science in record, this book provides these new areas with unique knowledge and ideas arising from their synergetic interaction with photographic science and technology that have been accumulating on the basis of nanoparticles, J-aggregates, and dye sensitization.

Nanobiosensors

TzaHuei Wang, Kelvin Liu, HsinChih Yeh, and Christopher M. Puleo in Micro/Nano Technology Systems for Biomedical Applications: Microfluidics, Optics, and Surface Chemistry
Published in print: 2010 Published Online: Publisher: Oxford University Press September 2010 DOI: 10.1093/ ISBN: 9780199219698 eISBN: 9780191594229 acprof:oso/9780199219698.003.0010 Item type: chapter

This chapter discusses and provides insight into state of the art nanobiosensors used in high sensitivity molecular analysis and detection. It begins with an introduction into the fundamental considerations of nanobiosensor design. To date, a myriad of sensors has been developed based on a wide array of nanomaterials using both optical and electrical signal transduction methods. Illustrative examples of various nanobiosensors based on metallic nanoparticles, semiconductor nanocrystals, and nanowire/nanotubes are given and organized according to the specific signal transduction mechanisms employed. Finally, single molecule detection methods are discussed as techniques to accurately analyze and quantify the output signal of fluorescent nanobiosensors. The chapter concludes with a brief prospective into the future of nanomaterials based sensing systems.

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