Molecular structure of the discotic liquid crystalline phase of hexa-peri-hexabenzocoronene/oligothiophene hybrid and their charge transport properties

Using atomistic molecular dynamics simulation, we study the discotic columnar liquid crystalline (LC) phases formed by a new organic compound having hexa-peri-Hexabenzocoronene (HBC) core with six pendant oligothiophene units recently synthesized by Nan Hu et al. Adv. Mater. 26, 2066 (2014)]. This HBC core based LC phase was shown to have electric field responsive behavior and has important applications in organic electronics. Our simulation results confirm the hexagonal arrangement of columnar LC phase with a lattice spacing consistent with that obtained from small angle X-ray diffraction data. We have also calculated various positional and orientational correlation functions to characterize the ordering of the molecules in the columnar arrangement. The molecules in a column are arranged with an average twist of 25 degrees having an average inter-molecular separation of similar to 5 angstrom. Interestingly, we find an overall tilt angle of 43 degrees between the columnar axis and HBC core. We also simulate the charge transport through this columnar phase and report the numerical value of charge carrier mobility for this liquid crystal phase. The charge carrier mobility is strongly influenced by the twist angle and average spacing of the molecules in the column. (C) 2015 AIP Publishing LLC.

Hardness Alternation in alpha,omega-Alkanedicarboxylic Acids

The variation of hardness as a function of the number of carbon atoms in alpha,omega-alkanedicarboxylic acids, CNH2N-2O4 (4 <= N <= 9), was examined by recourse to nanoindentation on the major faces of single crystals. Hardness exhibits odd-even alternation, with the odd acids being softer and the even ones harder; the differences decrease with increasing chain length. These variations are similar to those seen for other mechanical, physical, and thermal properties of these diacids. The softness of odd acids is rationalized due to strained molecular conformations in them, which facilitate easier plastic deformation. Relationships between structural features, such as interplanar spacing, interlayer separation distance, molecular chain length, and signatures of the nanoindentation responses, namely, discrete displacement bursts, were also examined. Shear sliding of molecular layers past each other during indentation is key to the mechanism for plastic deformation in these organic crystals.

Many-Body Localization in the Presence of a Single-Particle Mobility Edge

In one dimension, noninteracting particles can undergo a localization-delocalization transition in a quasiperiodic potential. Recent studies have suggested that this transition transforms into a many-body localization (MBL) transition upon the introduction of interactions. It has also been shown that mobility edges can appear in the single particle spectrum for certain types of quasiperiodic potentials. Here, we investigate the effect of interactions in two models with such mobility edges. Employing the technique of exact diagonalization for finite-sized systems, we calculate the level spacing distribution, time evolution of entanglement entropy, optical conductivity, and return probability to detect MBL. We find that MBL does indeed occur in one of the two models we study, but the entanglement appears to grow faster than logarithmically with time unlike in other MBL systems.

Uplift Resistance of Interfering Pipelines Buried in Sand

The vertical uplift resistance of interfering pipelines buried in sands has been computed using the lower-bound limit analysis in conjunction with finite elements and nonlinear optimization. The soil mass is assumed to follow the Mohr-Coulomb failure criterion and an associated flow rule. It is specified that all the pipes fail simultaneously at the same magnitude of the failure load. For different clear spacing (S) between the pipes, the magnitude of the efficiency factor (xi(gamma)) is determined. Because of pipes' interference, with a reduction in the spacing between the pipelines, the magnitude of xi(gamma) is found to decrease continuously. The results were found to compare quite well with the available data from literature for horizontal strip anchors. (C) 2015 American Society of Civil Engineers.

Autoregulation of topoisomerase I expression by supercoiling sensitive transcription

The opposing catalytic activities of topoisomerase I (TopoI/relaxase) and DNA gyrase (supercoiling enzyme) ensure homeostatic maintenance of bacterial chromosome supercoiling. Earlier studies in Es-cherichia coli suggested that the alteration in DNA supercoiling affects the DNA gyrase and TopoI expression. Although, the role of DNA elements around the promoters were proposed in regulation of gyrase, the molecular mechanism of supercoiling mediated control of TopoI expression is not yet understood. Here, we describe the regulation of TopoI expression from Mycobacterium tuberculosis and Mycobac-terium smegmatis by a mechanism termed Supercoiling Sensitive Transcription (SST). In both the organisms, topoI promoter(s) exhibited reduced activity in response to chromosome relaxation suggesting that SST is intrinsic to topoI promoter(s). We elucidate the role of promoter architecture and high transcriptional activity of upstream genes in topoI regulation. Analysis of the promoter(s) revealed the presence of suboptimal spacing between the -35 and -10 elements, rendering them supercoiling sensitive. Accordingly, upon chromosome relaxation, RNA polymerase occupancy was decreased on the topoI promoter region implicating the role of DNA topology in SST of topoI. We propose that negative supercoiling induced DNA twisting/writhing align the -35 and -10 elements to facilitate the optimal transcription of topoI.

Structure-rheology relationship in a sheared lamellar fluid

The structure-rheology relationship in the shear alignment of a lamellar fluid is studied using a mesoscale model which provides access to the lamellar configurations and the rheology. Based on the equations and free energy functional, the complete set of dimensionless groups that characterize the system are the Reynolds number (rho gamma L-2/mu), the Schmidt number (mu/rho D), the Ericksen number (mu(gamma)/B), the interface sharpness parameter r, the ratio of the viscosities of the hydrophilic and hydrophobic parts mu(r), and the ratio of the system size and layer spacing (L/lambda). Here, rho and mu are the fluid density and average viscosity, (gamma) over dot is the applied strain rate, D is the coefficient of diffusion, B is the compression modulus, mu(r) is the maximum difference in the viscosity of the hydrophilic and hydrophobic parts divided by the average viscosity, and L is the system size in the cross-stream direction. The lattice Boltzmann method is used to solve the concentration and momentum equations for a two dimensional system of moderate size (L/lambda = 32) and for a low Reynolds number, and the other parameters are systematically varied to examine the qualitative features of the structure and viscosity evolution in different regimes. At low Schmidt numbers where mass diffusion is faster than momentum diffusion, there is fast local formation of randomly aligned domains with ``grain boundaries,'' which are rotated by the shear flow to align along the extensional axis as time increases. This configuration offers a high resistance to flow, and the layers do not align in the flow direction even after 1000 strain units, resulting in a viscosity higher than that for an aligned lamellar phase. At high Schmidt numbers where momentum diffusion is fast, the shear flow disrupts layers before they are fully formed by diffusion, and alignment takes place by the breakage and reformation of layers by shear, resulting in defects (edge dislocations) embedded in a background of nearly aligned layers. At high Ericksen number where the viscous forces are large compared to the restoring forces due to layer compression and bending, shear tends to homogenize the concentration field, and the viscosity decreases significantly. At very high Ericksen number, shear even disrupts the layering of the lamellar phase. At low Ericksen number, shear results in the formation of well aligned layers with edge dislocations. However, these edge dislocations take a long time to anneal; the relatively small misalignment due to the defects results in a large increase in viscosity due to high layer stiffness and due to shear localization, because the layers between defects get pinned and move as a plug with no shear. An increase in the viscosity contrast between the hydrophilic and hydrophobic parts does not alter the structural characteristics during alignment. However, there is a significant increase in the viscosity, due to pinning of the layers between defects, which results in a plug flow between defects and a localization of the shear to a part of the domain.

Effect of particle size of sand and surface asperities of reinforcement on their interface shear behaviour

This paper investigates the effect of particle size of sand and the surface asperities of reinforcing material on their interlocking mechanism and its influence on the interfacial shear strength under direct sliding condition. Three sands of different sizes with similar morphological characteristics and four different types of reinforcing materials with different surface features were used in this study. Interface direct shear tests on these materials were performed in a specially developed symmetric loading interface direct shear test setup. Morphological characteristics of sand particles were determined from digital image analysis and the surface roughness of the reinforcing materials was measured using an analytical expression developed for this purpose. Interface direct shear tests at three different normal stresses were carried out by shearing the sand on the reinforcing material fixed to a smooth surface. Test results revealed that the peak interfacial friction and dilation angles are hugely dependent upon the interlocking between the sand particles and the asperities of reinforcing material, which in turn depends on the relative size of sand particles and asperities. Asperity ratio (AS/D-50) of interlocking materials, which is defined as the ratio of asperity spacing of the reinforcing material and the mean particle size of sand was found to govern the interfacial shear strength with highest interfacial strength measured when the asperity ratio was equal to one, which represents the closest fitting of sand particles into the asperities. It was also understood that the surface roughness of the reinforcing material influences the shear strength to an extent, the influence being more pronounced in coarser particles. Shear bands in the interface shear tests were analysed through image segmentation technique and it was observed that the ratio of shear band thickness (t) to the median particle size (D-50) was maximum when the AS/D-50 was equal to one. (C) 2015 Elsevier Ltd. All rights reserved.