Angelo Gavezzotti
- Published in print:
- 2006
- Published Online:
- January 2010
- ISBN:
- 9780198570806
- eISBN:
- 9780191718779
- Item type:
- book
- Publisher:
- Oxford University Press
- DOI:
- 10.1093/acprof:oso/9780198570806.001.0001
- Subject:
- Physics, Atomic, Laser, and Optical Physics
Intermolecular interactions stem from the electric properties of atoms. Being the cause of molecular aggregation, intermolecular forces are at the roots of chemistry and are the fabric of the world. ...
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Intermolecular interactions stem from the electric properties of atoms. Being the cause of molecular aggregation, intermolecular forces are at the roots of chemistry and are the fabric of the world. They are responsible for the structure and properties of all condensed bodies — the human body, the food we eat, the clothes we wear, the drugs we take, the paper on which this book is printed. In the last forty years or so, theoretical and experimental research in this area has struggled to establish correlations between the structure of the constituent molecules, the structure of the resulting condensed phase, and the observable properties of any material. As in all scientific enterprise, the steps to follow are analysis, classification, and prediction, while the final goal is control; which in this case means the deliberate design of materials with specified properties. This last step requires a synthesis and substantial command of the three preceding steps. This book provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds: quantum chemistry, the intermolecular potential, force field and molecular dynamics methods, structural correlation, and thermodynamics. The book also exposes the present status of studies in the analysis, categorisation, prediction, and control, at a molecular level, of intermolecular interactions in liquids, solutions, mesophases, and crystals. The main focus here is on the links between energies, structures, and chemical or physical properties.Less
Intermolecular interactions stem from the electric properties of atoms. Being the cause of molecular aggregation, intermolecular forces are at the roots of chemistry and are the fabric of the world. They are responsible for the structure and properties of all condensed bodies — the human body, the food we eat, the clothes we wear, the drugs we take, the paper on which this book is printed. In the last forty years or so, theoretical and experimental research in this area has struggled to establish correlations between the structure of the constituent molecules, the structure of the resulting condensed phase, and the observable properties of any material. As in all scientific enterprise, the steps to follow are analysis, classification, and prediction, while the final goal is control; which in this case means the deliberate design of materials with specified properties. This last step requires a synthesis and substantial command of the three preceding steps. This book provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds: quantum chemistry, the intermolecular potential, force field and molecular dynamics methods, structural correlation, and thermodynamics. The book also exposes the present status of studies in the analysis, categorisation, prediction, and control, at a molecular level, of intermolecular interactions in liquids, solutions, mesophases, and crystals. The main focus here is on the links between energies, structures, and chemical or physical properties.
Jason E. Shoemaker, Peter S. Chang, Eric C. Kwei, Stephanie R. Taylor, and Francis J. Doyle III
- Published in print:
- 2009
- Published Online:
- August 2013
- ISBN:
- 9780262013345
- eISBN:
- 9780262258906
- Item type:
- chapter
- Publisher:
- The MIT Press
- DOI:
- 10.7551/mitpress/9780262013345.003.0009
- Subject:
- Biology, Biomathematics / Statistics and Data Analysis / Complexity Studies
This chapter introduces the useful model-analytic tools of both sensitivity analysis and structured singular value analysis and their application to cellular networks. It reviews the Nyquist ...
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This chapter introduces the useful model-analytic tools of both sensitivity analysis and structured singular value analysis and their application to cellular networks. It reviews the Nyquist stability criterion and extends it to conditions guaranteeing robust stability (RS). It then examines the structured singular value analysis for robust performance. This chapter shows that control-theoretic tools, such as sensitivity analysis and phase sensitivity, offer powerful means for network elucidation and manipulation in biological systems. It suggests that using tools from control theory to guide both mathematical modeling and experimental design can facilitate the iterative paradigm of systems biology and shed light on the complex network behavior underlying biological organisms.Less
This chapter introduces the useful model-analytic tools of both sensitivity analysis and structured singular value analysis and their application to cellular networks. It reviews the Nyquist stability criterion and extends it to conditions guaranteeing robust stability (RS). It then examines the structured singular value analysis for robust performance. This chapter shows that control-theoretic tools, such as sensitivity analysis and phase sensitivity, offer powerful means for network elucidation and manipulation in biological systems. It suggests that using tools from control theory to guide both mathematical modeling and experimental design can facilitate the iterative paradigm of systems biology and shed light on the complex network behavior underlying biological organisms.
Carmelo Giacovazzo
- Published in print:
- 2011
- Published Online:
- December 2013
- ISBN:
- 9780199573653
- eISBN:
- 9780191775000
- Item type:
- chapter
- Publisher:
- Oxford University Press
- DOI:
- 10.1093/acprof:oso/9780199573653.003.0003
- Subject:
- Physics, Crystallography: Physics, Condensed Matter Physics / Materials
This chapter discusses crystal structure analysis, which is usually based on diffraction phenomena caused by the interaction of matter with X-rays, electrons, or neutrons. Although the theory of ...
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This chapter discusses crystal structure analysis, which is usually based on diffraction phenomena caused by the interaction of matter with X-rays, electrons, or neutrons. Although the theory of diffraction is substantially the same for all types of radiation, X-ray scattering is considered with particular interest. Diffraction phenomena can be conveniently described if one is able to model the radiation, model the crystal, and model the interaction between radiation and crystal. The last item is the focus of this chapter: the description of the simplest interaction — scattering by an electron — is followed in sequence by scattering of atoms, molecules, unit cell, and crystal. An essential tool for the treatment is the knowledge of the properties of the Fourier transform.Less
This chapter discusses crystal structure analysis, which is usually based on diffraction phenomena caused by the interaction of matter with X-rays, electrons, or neutrons. Although the theory of diffraction is substantially the same for all types of radiation, X-ray scattering is considered with particular interest. Diffraction phenomena can be conveniently described if one is able to model the radiation, model the crystal, and model the interaction between radiation and crystal. The last item is the focus of this chapter: the description of the simplest interaction — scattering by an electron — is followed in sequence by scattering of atoms, molecules, unit cell, and crystal. An essential tool for the treatment is the knowledge of the properties of the Fourier transform.
I. David Brown
- Published in print:
- 2016
- Published Online:
- November 2016
- ISBN:
- 9780198742951
- eISBN:
- 9780191802935
- Item type:
- chapter
- Publisher:
- Oxford University Press
- DOI:
- 10.1093/acprof:oso/9780198742951.003.0012
- Subject:
- Physics, Crystallography: Physics, Condensed Matter Physics / Materials
The competition between chemical and spatial constraints leads to the unusual properties of many materials that have been analysed using the bond valence model. Applications are found in fields ...
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The competition between chemical and spatial constraints leads to the unusual properties of many materials that have been analysed using the bond valence model. Applications are found in fields ranging from crystallography, i.e, structure analysis (Sections 12.2 and 12.8), through condensed matter physics (Section 12.3), chemistry (Section 12.4), mineralogy (Section 12.5), materials science (Section 12.6) and molecular biology (Section 12.7). They have been particularly useful in the analysis of perovskite related solids (Section 12.3.1) and the modelling of the surfaces between inorganic solids and aqueous solutions (Section 12.6.2).Less
The competition between chemical and spatial constraints leads to the unusual properties of many materials that have been analysed using the bond valence model. Applications are found in fields ranging from crystallography, i.e, structure analysis (Sections 12.2 and 12.8), through condensed matter physics (Section 12.3), chemistry (Section 12.4), mineralogy (Section 12.5), materials science (Section 12.6) and molecular biology (Section 12.7). They have been particularly useful in the analysis of perovskite related solids (Section 12.3.1) and the modelling of the surfaces between inorganic solids and aqueous solutions (Section 12.6.2).
Patrick Dattalo
- Published in print:
- 2013
- Published Online:
- May 2013
- ISBN:
- 9780199773596
- eISBN:
- 9780199332564
- Item type:
- chapter
- Publisher:
- Oxford University Press
- DOI:
- 10.1093/acprof:oso/9780199773596.003.0005
- Subject:
- Social Work, Research and Evaluation
This chapter discusses structural equation modeling (SEM), also referred to as causal modeling and covariance structure analysis, which is used to evaluate the consistency of substantive theories ...
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This chapter discusses structural equation modeling (SEM), also referred to as causal modeling and covariance structure analysis, which is used to evaluate the consistency of substantive theories with empirical data. SEM is a hybrid model that integrates path analysis and factor analysis. SEM is related to factor analysis because it may be used to test hypothesized relationships between unmeasured or latent variables and observed or empirical indicators of latent variables. SEM is related to path analysis because it may be used to test hypothesized relationships between constructs. Thinking of SEM as a combination of factor analysis and path analysis ensures consideration of SEM's two primary components: the measurement model and the structural model.Less
This chapter discusses structural equation modeling (SEM), also referred to as causal modeling and covariance structure analysis, which is used to evaluate the consistency of substantive theories with empirical data. SEM is a hybrid model that integrates path analysis and factor analysis. SEM is related to factor analysis because it may be used to test hypothesized relationships between unmeasured or latent variables and observed or empirical indicators of latent variables. SEM is related to path analysis because it may be used to test hypothesized relationships between constructs. Thinking of SEM as a combination of factor analysis and path analysis ensures consideration of SEM's two primary components: the measurement model and the structural model.
Walter Steurer and Julia Dshemuchadse
- Published in print:
- 2016
- Published Online:
- September 2016
- ISBN:
- 9780198714552
- eISBN:
- 9780191782848
- Item type:
- chapter
- Publisher:
- Oxford University Press
- DOI:
- 10.1093/acprof:oso/9780198714552.003.0009
- Subject:
- Physics, Crystallography: Physics
In this chapter, the two main classes of intermetallic QCs known so far are introduced: decagonal QCs and icosahedral QCs. The terminology “decagonal” and “icosahedral”, respectively, refers to the ...
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In this chapter, the two main classes of intermetallic QCs known so far are introduced: decagonal QCs and icosahedral QCs. The terminology “decagonal” and “icosahedral”, respectively, refers to the Laue symmetry (10/m, 10/mmm and m3¯5¯, respectively) of their diffraction patterns (intensity weighted reciprocal lattice) or, equivalently, to the symmetry of the interatomic vector map (auto-correlation function or Patterson map). It also refers to the “bond-orientational order” of a QC structure, what is nothing else but its vector map. The full spacegroup symmetry of a quasiperiodic structure can best be described in the framework of the nD approach. However, an equivalent description is also possible in 3D reciprocal space based on the symmetry relationships between the complex structure factors.Less
In this chapter, the two main classes of intermetallic QCs known so far are introduced: decagonal QCs and icosahedral QCs. The terminology “decagonal” and “icosahedral”, respectively, refers to the Laue symmetry (10/m, 10/mmm and m3¯5¯, respectively) of their diffraction patterns (intensity weighted reciprocal lattice) or, equivalently, to the symmetry of the interatomic vector map (auto-correlation function or Patterson map). It also refers to the “bond-orientational order” of a QC structure, what is nothing else but its vector map. The full spacegroup symmetry of a quasiperiodic structure can best be described in the framework of the nD approach. However, an equivalent description is also possible in 3D reciprocal space based on the symmetry relationships between the complex structure factors.
Walter Steurer and Julia Dshemuchadse
- Published in print:
- 2016
- Published Online:
- September 2016
- ISBN:
- 9780198714552
- eISBN:
- 9780191782848
- Item type:
- chapter
- Publisher:
- Oxford University Press
- DOI:
- 10.1093/acprof:oso/9780198714552.003.0004
- Subject:
- Physics, Crystallography: Physics
To understand the structural ordering of aperiodic crystals such as incommensurately modulated phases, composite crystals, quasicrystals and their structurally closely related rational approximants, ...
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To understand the structural ordering of aperiodic crystals such as incommensurately modulated phases, composite crystals, quasicrystals and their structurally closely related rational approximants, the higher-dimensional (nD) approach is essential. In a properly selected nD space, aperiodic crystal structures can be described as 3D sections/projections of nD periodic “hypercrystal” structures. Furthermore, “non-crystallographic” symmetries of quasicrystals can become compatible with nD lattice symmetry. For instance, 5-, 8-, 10-, and 12-fold rotational symmetries are proper symmetry operations in 5D and icosahedral point group symmetries in 6D hypercubic lattices. First the so-called “strip-projection” (or “cut-and-project”) method is introduced, because it allows a more intuitive understanding of when and how clusters order quasiperiodically. Then the nD section method is presented, which is the method of choice for nD structure analysis, because it can make use of the reciprocal space information experimentally accessible by diffraction methods.Less
To understand the structural ordering of aperiodic crystals such as incommensurately modulated phases, composite crystals, quasicrystals and their structurally closely related rational approximants, the higher-dimensional (nD) approach is essential. In a properly selected nD space, aperiodic crystal structures can be described as 3D sections/projections of nD periodic “hypercrystal” structures. Furthermore, “non-crystallographic” symmetries of quasicrystals can become compatible with nD lattice symmetry. For instance, 5-, 8-, 10-, and 12-fold rotational symmetries are proper symmetry operations in 5D and icosahedral point group symmetries in 6D hypercubic lattices. First the so-called “strip-projection” (or “cut-and-project”) method is introduced, because it allows a more intuitive understanding of when and how clusters order quasiperiodically. Then the nD section method is presented, which is the method of choice for nD structure analysis, because it can make use of the reciprocal space information experimentally accessible by diffraction methods.
Angelika Psenner
- Published in print:
- 2020
- Published Online:
- March 2020
- ISBN:
- 9780190498900
- eISBN:
- 9780190498924
- Item type:
- chapter
- Publisher:
- Oxford University Press
- DOI:
- 10.1093/oso/9780190498900.003.0013
- Subject:
- Classical Studies, Asian and Middle Eastern History: BCE to 500CE
As conventional cadastral maps only show building perimeters, they contain no information about a city’s internal structure—that is, about the complex interplay of architecture and its social and ...
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As conventional cadastral maps only show building perimeters, they contain no information about a city’s internal structure—that is, about the complex interplay of architecture and its social and economic engagement. Urban planning seems to have little consideration for what goes on inside the buildings lining a street. The method of Urban Parterre Modeling described in this chapter refers to the city’s ground floor as a holistic urban system, covering both built-up and non-built-up areas. Street, ground floor, and inner courtyard are treated as separate entities, which brings out the interrelations between them, as it becomes clear that actual and potential ground-floor uses directly impact the correlated public street space. The chapter describes the development of the model and its present and future applications.Less
As conventional cadastral maps only show building perimeters, they contain no information about a city’s internal structure—that is, about the complex interplay of architecture and its social and economic engagement. Urban planning seems to have little consideration for what goes on inside the buildings lining a street. The method of Urban Parterre Modeling described in this chapter refers to the city’s ground floor as a holistic urban system, covering both built-up and non-built-up areas. Street, ground floor, and inner courtyard are treated as separate entities, which brings out the interrelations between them, as it becomes clear that actual and potential ground-floor uses directly impact the correlated public street space. The chapter describes the development of the model and its present and future applications.