Liquid crystals molecules

A nematic liquid crystal cell, based on Merck Licrilite E202, was used in these experiments. The rod like liquid crystal molecules preferentially aligned themselves with each other and to an alignment surface in the liquid crystal device. Any birefringence. An, was given as the difference between the two orthogonal refractive indices. As a consequence, any resulting... 

Wilson M R 1997 Molecular dynamics simulations of flexible liquid crystal molecules using a Gay-Berne/Lennard-Jones model J. Chem. Phys. 107 8654-63... 

A typical liquid-crystal molecule, such as p-azoxyanisole, is long and rodlike (14). Their rodlike shape enables the molecules to stack together like dry, uncooked spaghetti they lie parallel to one another but are free to slide past one another along their long axes. Liquid crystals are anisotropic because of this ordering. Anisotropic materials have properties that depend on the direction of measurement. The viscosity of liquid crystals is least in the direction parallel to the long... 

Other more exotic types of calamitic liquid crystal molecules include those having chiral components. This molecular modification leads to the formation of chiral nematic phases in which the director adopts a natural helical twist which may range from sub-micron to macroscopic length scales. Chirality coupled with smectic ordering may also lead to the formation of ferroelectric phases [20]. 

In most devices the liquid crystal molecules are confined between two thin walls which act as capacitor plates. This allows the determination of the dielectric properties of the liquid crystalline material through the simple relations... 

It is clear from the forgoing discussions that the important material properties of liquid crystals are closely related to the details of the structure and bonding of the individual molecules. However, emphasis in computer simulations has focused on refining and implementing intermolecular interactions for condensed phase simulations. It is clear that further work aimed at better understanding of molecular electronic structure of liquid crystal molecules will be a major step forward in the design and application of new materials. In the following section we outline a number of techniques for predictive calculation of molecular properties. 

In this section we aim to introduce some of the main theoretical ideas which underlie the strategies for modelling liquid crystal molecules. It is clear that there are a very wide range of methods available and we will not attempt to be comprehensive. Instead, we will begin with a brief overview of traditional semi-empirical approaches and then progress to concentrate on treating fully predictive parameter-free calculations of molecular electronic structure and properties in some depth. 

Currently, a wide variety of methods exists for calculating the molecular structure of large liquid crystal molecules which make use of pre-determined functional forms for the interactions in a molecule and semi-empirical information to parametrise the potentials. In general the interaction terms represent the energy cost of distorting bonds and bond angles from equilibrium. These can be expressed as... 

Intramolecular Bonding and Electronic Properties of Liquid Crystal Molecules... 

Although liquid crystalline phases can be formed from entirely rigid units such as rods and ellipsoids, all liquid crystal molecules are partially flexible objects which can change their shape in a variety of ways. The extension of rigid-rod theories to account for flexibility is complex and has been the object of considerable effort for several years. It is now clear that simply relaxing the assumption of molecular rigidity is expected to have profound effects on phase behaviour. 

The interaction of complex liquid crystal molecules with realistic surfaces is an area which is currently unexplored using electronic structure methods though, as stated earlier, the problem of surface-induced control of molecular orientation remains at the forefront of liquid crystal device technology. This problem is currently at the limits of practical capability of the most powerful computer systems. However treatment of a single mesogenic molecule on a... 

This article reviews progress in the field of atomistic simulation of liquid crystal systems. The first part of the article provides an introduction to molecular force fields and the main simulation methods commonly used for liquid crystal systems molecular mechanics, Monte Carlo and molecular dynamics. The usefulness of these three techniques is highlighted and some of the problems associated with the use of these methods for modelling liquid crystals are discussed. The main section of the article reviews some of the recent science that has arisen out of the use of these modelling techniques. The importance of the nematic mean field and its influence on molecular structure is discussed. The preferred ordering of liquid crystal molecules at surfaces is examined, along with the results from simulation studies of bilayers and bulk liquid crystal phases. The article also discusses some of the limitations of current work and points to likely developments over the next few years. 

Interaction of Liquid Crystal Molecules with a Surface Potential 52... 

The Need to Study Liquid Crystal Molecules at Surfaces. 52... 

The determination of molecular structure is the simplest application of molecular modelling. Most liquid crystal molecules are found to have a number of conformations which are thermally accessible at room temperature. 

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