Shri Singh

Bio: Shri Singh is an academic researcher from Banaras Hindu University. The author has contributed to research in topics: Liquid crystal & Phase transition. The author has an hindex of 18, co-authored 97 publications receiving 1446 citations. Previous affiliations of Shri Singh include University of Guelph.

Elastic constants of nematic liquid crystals of uniaxial symmetry

Abstract: We study, in detail, the influence of molecular interactions on the Frank elastic constants of uniaxial nematic liquid crystals composed of molecules of cylindrical symmetry. This work is based on a weighted density functional formalism developed by us in a previous paper (Singh et al 1992 Phys. Rev. A 30 583). A brief summary of the status of theoretical development for the elastic constants of nematics is presented. Considering a pair potential having both repulsive and attractive parts, numerical calculations are reported for three nematics: MBBA, PAA and 8OCB. For these systems the length-to-width ratio x0 is estimated from the experimentally determined structure of the molecules. The repulsive interaction is represented by a repulsion between hard ellipsoids of revolution (HER) and the attractive potential is represented by the quadrupole and dispersion interactions. From the numerical results we observe that in the density range of nematics the contributions of the quadrupole and dispersion interactions are small as compared to the repulsive HER interaction. The inclusion of attractive interactions reduces the values of elastic constant ratios. The absolute values of elastic constants are sensitive to the values of potential parameters. The elastic constants and their ratios are in agreement with the experimental and computer simulation values. The temperature variation of elastic constants and their ratios are reported and compared with the experimental values. It is found that the calculated values are in agreement with the experimental data. The twist elastic constant has a weak temperature dependence but a pronounced influence is found on the bend elastic constants.

Discotic liquid crystals: a new generation of organic semiconductors

Abstract: Discotic (disc-like) molecules typically comprising a rigid aromatic core and flexible peripheral chains have been attracting growing interest because of their fundamental importance as model systems for the study of charge and energy transport and due to the possibilities of their application in organic electronic devices. This critical review covers various aspects of recent research on discotic liquid crystals, in particular, molecular design concepts, supramolecular structure, processing into ordered thin films and fabrication of electronic devices. The chemical structure of the conjugated core of discotic molecules governs, to a large extent, their intramolecular electronic properties. Variation of the peripheral flexible chains and of the aromatic core is decisive for the tuning of self-assembly in solution and in bulk. Supramolecular organization of discotic molecules can be effectively controlled by the choice of the processing methods. In particular, approaches to obtain suitable macroscopic orientations of columnar superstructures on surfaces, that is, planar uniaxial or homeotropic alignment, are discussed together with appropriate processing techniques. Finally, an overview of charge transport in discotic materials and their application in optoelectronic devices is given (234 references).

Light-Driven Liquid Crystalline Materials: From Photo-Induced Phase Transitions and Property Modulations to Applications.

Abstract: Light-driven phenomena both in living systems and nonliving materials have enabled truly fascinating and incredible dynamic architectures with terrific forms and functions. Recently, liquid crystalline materials endowed with photoresponsive capability have emerged as enticing systems. In this Review, we focus on the developments of light-driven liquid crystalline materials containing photochromic components over the past decade. Design and synthesis of photochromic liquid crystals (LCs), photoinduced phase transitions in LC, and photoalignment and photoorientation of LCs have been covered. Photomodulation of pitch, polarization, lattice constant and handedness inversion of chiral LCs is discussed. Light-driven phenomena and properties of liquid crystalline polymers, elastomers, and networks have also been analyzed. The applications of photoinduced phase transitions, photoalignment, photomodulation of chiral LCs, and photomobile polymers have been highlighted wherever appropriate. The combination of photoc...

Gas-phase spectroscopy of biomolecular building blocks.

Abstract: Gas-phase spectroscopy lends itself ideally to the study of isolated molecules and provides important data for comparison with theory. In recent years, we have seen enormous progress in the study of biomolecular building blocks in the gas phase. The motivation for such work is threefold: (a) It is important to distinguish between intrinsic molecular properties and properties that result from the biological environment. (b) Gas-phase spectroscopy of clusters provides insights into fundamental interactions and into microsolvation. (c) Gas-phase data support quantum-chemical calculations. This review focuses on the current status of (poly)amino acids and DNA bases. Recent results help elucidate structure and hydrogen-bonded interactions, as well as showcase a successful interplay between theory and experiment.

Density-Functional Theory for Complex Fluids

Abstract: Density-functional theory (DFT) and its variations provide a fruitful approach to the computational modeling of the microscopic structures and phase behavior of soft-condensed matter. The methodology takes deep root in quantum mechanics but shares a mathematical similarity with a number of classical approaches in statistical mechanics. This review discusses different strategies commonly used to formulate the free-energy functional of complex fluids for either phenomena-oriented applications or as a generic description of the thermodynamic nonideality owing to various components of intermolecular forces. We emphasize the connections among different schemes of DFT approximations, their underlying assumptions, and inherent limitations. We also address extensions of equilibrium DFT to phenomenological theories for the dynamic properties of complex fluids and for the kinetics of phase transitions. In addition, we highlight the recent literature concerning applications of DFT to diverse static and time-dependent phenomena in complex fluids.