K. Anki Reddy

Dense granular flow down an inclined plane: A comparison between the hard particle model and soft particle simulations

The granular flow down an inclined plane is simulated using the discrete element (DE) technique to examine the extent to which the dynamics of an unconfined dense granular flow can be well described by a hard particle model. First, we examine the average coordination number for the particles in the flow down an inclined plane using the DE technique using the linear contact model with and without friction, and the Hertzian contact model with friction. The simulations show that the average coordination number decreases below 1 for values of the spring stiffness corresponding to real materials, such as sand and glass, even when the angle of inclination is only 1° larger than the angle of repose. Additional measures of correlations in the system, such as the fraction of particles with multibody contact, the force ratio (average ratio of the magnitudes of the largest and the second largest force on a particle), and the angle between the two largest forces on the particle, show no evidence of force chains or ot...

Fast decay of the velocity autocorrelation function in dense shear flow of inelastic hard spheres

We find in complementary experiments and event-driven simulations of sheared inelastic hard spheres that the velocity autocorrelation function psi(t) decays much faster than t(-3/2) obtained for a fluid of elastic spheres at equilibrium. Particle displacements are measured in experiments inside a gravity-driven flow sheared by a rough wall. The average packing fraction obtained in the experiments is 0.59, and the packing fraction in the simulations is varied between 0.5 and 0.59. The motion is observed to be diffusive over long times except in experiments where there is layering of particles parallel to boundaries, and diffusion is inhibited between layers. Regardless, a rapid decay of psi(t) is observed, indicating that this is a feature of the sheared dissipative fluid, and is independent of the details of the relative particle arrangements. An important implication of our study is that the non-analytic contribution to the shear stress may not be present in a sheared inelastic fluid, leading to a wider range of applicability of kinetic theory approaches to dense granular matter.

Coarse-Grained Simulation Study of Sequence Effects on DNA Hybridization in a Concentrated Environment

A novel coarse-grained model is developed to elucidate thermodynamics and kinetic mechanisms of DNA self-assembly. It accounts for sequence and solvent conditions to capture key experimental results such as sequence-dependent thermal property and salt-dependent persistence length of ssDNA and dsDNA. Moreover, constant-temperature simulations on two single strands of a homogeneous sequence show two main mechanisms of hybridization: a slow slithering mechanism and a one-order faster zippering mechanism. Furthermore, large-scale simulations at a high DNA strand concentration demonstrate that DNA self-assembly is a robust and enthalpically driven process in which the formation of double helices is deciphered to occur via multiple self-assembly pathways including the strand displacement mechanism. However, sequence plays an important role in shifting the majority of one pathway over the others and controlling size distribution of self-assembled aggregates. This study yields a complex picture on the role of sequence on programmable self-assembly and demonstrates a promising simulation tool that is suitable for studies in DNA nanotechnology.

Dynamics of sheared inelastic dumbbells

We study the dynamical properties of the homogeneous shear flow of inelastic dumbbells in two dimensions as a first step towards examining the effect of shape on the properties of flowing granular materials. The dumbbells are modelled as smooth fused disks characterized by the ratio of the distance between centres (L) and the disk diameter (D), with an aspect ratio (L/D) varying between 0 and 1 in our simulations. Area fractions studied are in the range 0.1–0.7, while coefficients of normal restitution (en )f rom 0.99 to 0.7 are considered. The simulations use a modified form of the event-driven methodology for circular disks. The average orientation is characterized by an order parameter S, which varies between 0 (for a perfectly disordered fluid) and 1 (for a fluid with the axes of all dumbbells in the same direction). We investigate power-law fits of S as a function of (L/D )a nd (1− e 2). There is a gradual increase in ordering as the area fraction is increased, as the aspect ratio is increased or as the coefficient of restitution is decreased. The order parameter has a maximum value of about 0.5 for the highest area fraction and lowest coefficient of restitution considered here. The mean energy of the velocity fluctuations in the flow direction is higher than that in the gradient direction and the rotational energy, though the difference decreases as the area fraction increases, due to the efficient collisional transfer of energy between the three directions. The distributions of the translational and rotational velocities are Gaussian to a very good approximation. The pressure is found to be remarkably independent of the coefficient of restitution. The pressure and dissipation rate show relatively little variation when scaled by the collision frequency for all the area fractions studied here, indicating that the collision frequency determines the momentum transport and energy dissipation, even at the lowest area fractions studied here. The mean angular velocity of the particles is equal to half the vorticity at low area fractions, but the magnitude systematically decreases to less than half the vorticity as the area fraction is increased, even though the stress tensor is symmetric.

Obstacle-shape effect in a two-dimensional granular silo flow field

We conducted simple experiment and numerical simulation of two-dimensional granular discharge flow driven by gravity under the influence of an obstacle. According to the previous work (Zuriguel {\it et al.,\,Phys.\,Rev.\,Lett.}\,{\bf 107}: 278001, 2011), the clogging of granular discharge flow can be suppressed by putting a circular obstacle at a proper position. In order to investigate the details of obstacle effect in granular flow, we focused on particle dynamics in this study. From the experimental and numerical data, we found that the obstacle remarkably affects the horizontal-velocity distribution and packing fraction at the vicinity of the exit. In addition to the circular obstacle, we utilized triangular, inverted-triangular, and horizontal-bar obstacles to discuss the obstacle-shape effect in granular discharge flow. Based on the investigation of dynamical quantities such as velocity distributions, granular temperature, and volume fraction, we found that the triangular obstacle or horizontal bar could be very effective to prevent the clogging. From the obtained result, we consider that the detouring of particles around the obstacle and resultant low packing fraction at the exit region effectively prevent the clogging in a certain class of granular discharge flow.

A sensitive and selective sensor for picric acid detection with a fluorescence switching response

A low molecular weight organogelator containing 3,5-substituted-1,3,4-oxadiazole and tetrazole units was synthesized and characterized. This compound is only soluble in DMSO and forms a stable gel. The solution and gel exhibit a blue light emission. The gel was characterized by atomic force microscopy, field-emission scanning electron microscopy, 1H NMR and fluorescence measurements. The gel to solution interconversion was reversible for many cycles of heating and cooling. The compound in solution exhibited a high selectivity for the detection of picric acid, a common explosive and water pollutant. Fluorimetric titration studies with nitro explosive compounds revealed that the emission of the compound was red shifted in response to the addition of picric acid, and exhibited a shifting of fluorescence from blue to green. Theoretical and experimental studies revealed that the sensing is due to the complexation of the picrate anion with the protonated fluorophore. The shifting of emission in response to picric acid in the visible region is ideal for the naked eye detection of explosives and therefore it is promising in comparison to the detection methods based on fluorescence quenching.

Nanofluidic transport through humic acid modified graphene oxide nanochannels

The chemical similarity of graphene oxide (GO) and humic acid has been exploited to fine-tune the ionic and molecular transport properties of a lamellar GO membrane. Introduction of humic acid (in 10, 15 and 20%) is found to improve the nanofluidic transport characteristics, such as ionic mobility, molecular selectivity, diffusivity and permeability, of the GO membrane. Remarkably, the membrane prepared with 15% humic acid displayed superior proton mobility (μH = 1.04 × 10−4 cm2 V−1 s−1), in-plane diffusivity (D = 4.8 × 10−6 cm2 s−1), and cross-plane permeability (PL = 2.03 × 10−4 mm g cm−2 s−1 bar−1) to the pure GO and other composite membranes. The favorable nanofluidic characteristics of the 15% membrane are attributed to the larger effective heights of the 2D nanochannels, derived from the onset point of the surface charge governed ionic conductivity of the membranes. The activation energy of proton transport (∼0.07 to 0.1 eV) confirmed the occurrence of a Grotthuss-like hopping mechanism in all the GO–HA membranes. Introduction of humic acid into two-dimensional GO channels also improved the solution stability and mechanical robustness of the pristine GO membrane. The lamellar GO–HA membranes were also found to be suitable for energy harvesting applications such as direct methanol fuel cells and reverse electrodialysis. Remarkably, even after 72 hours exposure to electrolyte solutions, open circuit potentials up to 0.05 V, 0.21 V, and 0.12 V were found for the 10, 15, and 20% membranes, respectively.