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4 Simulating experimental data

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:
September 2008
ISBN:
9780199233694
eISBN:
9780191715563
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199233694.003.0004
Subject:
Physics, Crystallography: Physics

In most cases, simulations of disordered materials are performed to understand experimental observations, in this case diffraction data. This chapter discusses the calculation of several experimental ... More


Diffuse scattering – thermal, short-range order, gaseous, liquid, and amorphous scattering

Erich H. Kisi and Christopher J. Howard

in Applications of Neutron Powder Diffraction

Published in print:
2008
Published Online:
January 2009
ISBN:
9780198515944
eISBN:
9780191705663
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198515944.003.0010
Subject:
Physics, Condensed Matter Physics / Materials

This chapter deals with diffuse scattering attributable to departures from perfect crystallinity and from gaseous, liquid, or amorphous states. First, the way in which thermal vibration of atoms ... More


Structure and Pair Potential Energy

Takamichi Iida and Roderick I.L. Guthrie

in The Thermophysical Properties of Metallic Liquids: Volume 1 — Fundamentals

Published in print:
2015
Published Online:
November 2015
ISBN:
9780198729839
eISBN:
9780191796654
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198729839.003.0002
Subject:
Physics, Condensed Matter Physics / Materials

This chapter begins with discussions of the distribution functions and pair potentials that describe the structure of liquids. These include: the pair distribution function g(r) and the radial ... More


Static solvent effects, transition-state theory

Niels E. Henriksen and Flemming Y. Hansen

in Theories of Molecular Reaction Dynamics: The Microscopic Foundation of Chemical Kinetics

Published in print:
2008
Published Online:
January 2010
ISBN:
9780199203864
eISBN:
9780191708251
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199203864.003.0010
Subject:
Physics, Condensed Matter Physics / Materials

This chapter discusses static solvent effects on the rate constant for chemical reactions in solution. It starts with a brief discussion of the thermodynamic formulation of transition-state theory. ... More


New directions

Erich H. Kisi and Christopher J. Howard

in Applications of Neutron Powder Diffraction

Published in print:
2008
Published Online:
January 2009
ISBN:
9780198515944
eISBN:
9780191705663
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780198515944.003.0012
Subject:
Physics, Condensed Matter Physics / Materials

This chapter highlights some recent and forthcoming developments that impact on the practice of neutron powder diffraction. New and more powerful neutron sources are now in service or under ... More


Theoretical Background

Eaton E. Lattman, Thomas D. Grant, and Edward H. Snell

in Biological Small Angle Scattering: Theory and Practice

Published in print:
2018
Published Online:
September 2018
ISBN:
9780199670871
eISBN:
9780191749575
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780199670871.003.0002
Subject:
Physics, Soft Matter / Biological Physics

This chapter describes the basic background for small angle scattering starting with a simple description of the experiment and geometric theory of scattering. It describes the nature of the data ... More


Diffraction in the Static Approximation

Andrew T. Boothroyd

in Principles of Neutron Scattering from Condensed Matter

Published in print:
2020
Published Online:
October 2020
ISBN:
9780198862314
eISBN:
9780191895081
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198862314.003.0002
Subject:
Physics, Atomic, Laser, and Optical Physics, Condensed Matter Physics / Materials

The basic principles of crystallography are reviewed, including the lattice, basis and reciprocal lattice. The Bragg diffraction law and Laue equation, which describe coherent scattering from a ... More


How to analyse the results

Michael P. Allen and Dominic J. Tildesley

in Computer Simulation of Liquids: Second Edition

Published in print:
2017
Published Online:
November 2017
ISBN:
9780198803195
eISBN:
9780191841439
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198803195.003.0008
Subject:
Physics, Theoretical, Computational, and Statistical Physics, Soft Matter / Biological Physics

In this chapter, practical guidance is given on the calculation of thermodynamic, structural, and dynamical quantities from simulation trajectories. Program examples are provided to illustrate the ... More


Introduction To Liquids

Abraham Nitzan

in Chemical Dynamics in Condensed Phases: Relaxation, Transfer and Reactions in Condensed Molecular Systems

Published in print:
2006
Published Online:
November 2020
ISBN:
9780198529798
eISBN:
9780191916649
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198529798.003.0010
Subject:
Chemistry, Physical Chemistry

The statistical mechanics of atomic motion in gases and solids have convenient starting points. For gases it is the ideal gas limit where intermolecular interactions are disregarded. In solids, the ... More


Static Solvent Effects, Transition-State Theory

Niels Engholm Henriksen and Flemming Yssing Hansen

in Theories of Molecular Reaction Dynamics: The Microscopic Foundation of Chemical Kinetics

Published in print:
2018
Published Online:
November 2018
ISBN:
9780198805014
eISBN:
9780191843129
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198805014.003.0010
Subject:
Physics, Atomic, Laser, and Optical Physics

This chapter discusses static solvent effects on the rate constant for chemical reactions in solution. It starts with a brief discussion of the thermodynamic formulation of transition-state theory. ... More


Disorder in one dimension

T.R. Welberry

in Diffuse X-ray Scattering and Models of Disorder

Published in print:
2022
Published Online:
June 2022
ISBN:
9780198862482
eISBN:
9780191895302
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780198862482.003.0002
Subject:
Physics, Atomic, Laser, and Optical Physics, Crystallography: Physics

Basic scattering theory for occupancy or substitutional disorder is developed in one dimension (1D). Whereas the scattered amplitude is the Fourier Transform of the distribution of electron density ... More


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