Publication

A molecular dynamics study of an incommensurate modulation compound: 4,4 '-dichlorobiphenyl sulphone

Gervais Chapuis
2004
Journal Articles

Abstract

A molecular dynamics simulation of 4, 4'-dichlorobiphenyl sulfone was carried out in order to study the phase transition from a normal to incommensurate modulated phase observed experimentally. Agreements of simulated and experimental diffraction patterns and lattice constants indicates that the simulation is able to well reproduce the normal-incommensurate phase transition. The incommensurate modulation is found to originate from large-scale fluctuations in the displacements of the molecules.

Official source

https://infoscience.epfl.ch/entities/publication/812c0c4e-e21f-496b-916e-eff263df3c12

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Gervais Chapuis
2004
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/812c0c4e-e21f-496b-916e-eff263df3c12

About this result

Related concepts (18)

Phase transition

In chemistry, thermodynamics, and other related fields, a phase transition (or phase change) is the physical process of transition between one state of a medium and another. Commonly the term is used to refer to changes among the basic states of matter: solid, liquid, and gas, and in rare cases, plasma. A phase of a thermodynamic system and the states of matter have uniform physical properties. During a phase transition of a given medium, certain properties of the medium change as a result of the change of external conditions, such as temperature or pressure.

Electron diffraction

Electron diffraction refers to changes in the direction of electron beams due to interactions with atoms. Close to the atoms the changes are described as Fresnel diffraction; far away they are called Fraunhofer diffraction. The resulting map of the directions of the electrons far from the sample (Fraunhofer diffraction) is called a diffraction pattern, see for instance Figure 1. These patterns are similar to x-ray and neutron diffraction patterns, and are used to study the atomic structure of gases, liquids, surfaces and bulk solids.

Normal distribution

In statistics, a normal distribution or Gaussian distribution is a type of continuous probability distribution for a real-valued random variable. The general form of its probability density function is The parameter is the mean or expectation of the distribution (and also its median and mode), while the parameter is its standard deviation. The variance of the distribution is . A random variable with a Gaussian distribution is said to be normally distributed, and is called a normal deviate.

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A molecular dynamics study of an incommensurate modulation compound: 4,4 '-dichlorobiphenyl sulphone

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