Molecular structure, role liquid-phase synthesis

Computer simulations therefore have several inter-related objectives. In the long term one would hope that molecular level simulations of structure and bonding in liquid crystal systems would become sufficiently predictive so as to remove the need for costly and time-consuming synthesis of many compounds in order to optimise certain properties. In this way, predictive simulations would become a routine tool in the design of new materials. Predictive, in this sense, refers to calculations without reference to experimental results. Such calculations are said to be from first principles or ab initio. As a step toward this goal, simulations of properties at the molecular level can be used to parametrise interaction potentials for use in the study of phase behaviour and condensed phase properties such as elastic constants, viscosities, molecular diffusion and reorientational motion with maximum specificity to real systems. Another role of ab initio computer simulation lies in its interaction... 

Further studies on the detailed structure of the polymers in this series are in progress and will be reported shortly. Synthesis of higher homologues of this series and low molecular weight model compounds is also being pursued in an effort to determine the role of the rigid and flexible units in influencing the formation of liquid crystalline phases. 

Due to the important role of chirality in liquid crystals, a large number and variety of chiral chemical compounds have been developed. This chapter describes the most important molecular fragments and classes of chemical structures (Section 4.2) which provide both chirality and mesogenic properties. The form of chiral phases depends on the principles of the mesophase formation (Section 4.3). Some relations between the molecular chirality and the appearance of mesophase chirality are discussed and chiral dopants are classified (Section 4.4). With respect to the mesophase behavior and to optical and electro-optical applications, it is important to know how the mesogenic chirality can be modified, e.g., chemically by photoisomerization, or by changes of temperature or composition for certain suitable compounds (Section 4.5). Finally, chiral liquid crystals provide not only optical and electro-optical applications but also applications in Chemistry, e.g., as chiral solvents for synthesis, chiral stationary phases in chromatography, or chemical sensors (Section 4.6). 

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