Energy fluctuations in a biharmonically driven nonlinear system

We study the fluctuations of work done and dissipated heat of a Brownian particle in a symmetric double well system. The system is driven by two periodic input signals that rock the potential simultaneously. Confinement in one preferred well can be achieved by modulating the relative phase between the drives. We show that in the presence of pumping the stochastic resonance signal is enhanced when analysed in terms of the average work done on the system per cycle. This is in contrast with the case when pumping is achieved by applying an external static bias, which degrades resonance. We analyse the nature of work and heat fluctuations and show that the steady state fluctuation theorem holds in this system.     

Generalized entropy production fluctuation theorems for quantum systems

Based on trajectory-dependent path probability formalism in state space, we derive generalized entropy production fluctuation relations for a quantum system in the presence of measurement and feedback. We have obtained these results for three different cases: (i) the system is evolving in isolation from its surroundings; (ii) the system being weakly coupled to a heat bath; and (iii) system in contact with reservoir using quantum Crooks fluctuation theorem. In Case (iii), we build on the treatment carried out by H T Quan and H Dong [arXiv/cond-mat:0812.4955], where a quantum trajectory has been defined as a sequence of alternating work and heat steps. The obtained entropy production fluctuation theorems (FTs) retain the same form as in the classical case. The inequality of second law of thermodynamics gets modified in the presence of information. These FTs are robust against intermediate measurements of any observable performed with respect to von Neumann projective measurements as well as weak or positive operator-valued measurements.     

The Mechanism of Flex-Activation in Mechanophores Revealed By Quantum Chemistry

Flex-activated mechanophores can be used for small-molecule release in polymers under tension by rupture of covalent bonds that are orthogonal to the polymer main chain. Using static and dynamic quantum chemical methods, we here juxtapose three different mechanical deformation modes in flex-activated mechanophores (end-to-end stretching, direct pulling of the scissile bonds, bond angle bendings) with the aim of proposing ways to optimize the efficiency of flex-activation in experiments. It is found that end-to-end stretching, which is a traditional approach to activate mechanophores in polymers, does not trigger flex-activation, whereas direct pulling of the scissile bonds or displacement of adjacent bond angles are efficient methods to achieve this goal. Based on the structural, energetic and electronic effects responsible for these observations, we propose ways of weakening the scissile bonds experimentally to increase the efficiency of flex-activation.     

Double-Exchange Magnetic Interactions in High-Temperature Ferromagnetic Iron Chalcogenide Monolayers

Smythite ( ) is an iron-based chalcogenide with a lamellar structure, different from the compositionally identical mineral greigite. Owing to their natural abundance, such transition metal chalcogenides are promising materials for low-cost spintronic-based devices. Herein, we discuss the charge transfer processes and complex magnetic ordering in a two-dimensional (2D) smythite lattice. We find that redox couple and complex magnetic ordering are governing factors in the charge transfer processes. A very strong ferromagnetic in-lattice coupling is also observed, which is attributed to the presence of three Fe-centres. To describe the magnetic behaviour molecular and periodic approaches have been considered. We found a substantial increase in Curie temperature with applied mechanical stress due to opening of the double exchange interaction angle. We also observe an in-plane Jahn−Teller distortion, which is further confirmed by the spin−orbit counter plot. Our study thus provides an insight into the double exchange mechanism favoured by the redox couple and results in a strong ferromagnetic ordering.     

Numerical simulations of heat transfer distribution of a two-pass square channel with V-rib turbulator and bleed holes

The blade tip region in gas turbine encounters high thermal loads due to temperature difference and hence efforts for high durability and safe operations are essential. Improved and robust methods of cooling are required to downgrade heat transfer rate to turbine blades. The blade tip regions, which are exposed to high gas flow, suffers high local thermal load which are due to external tip leakage. Jet impingement, pin cooling etc. are techniques used for cooling blades. A more usual way is to use serpentine passage with 180-degree turn. In this study, numerical simulation of heat transfer distribution of a two-pass square channel with rib turbulators and bleed holes were done. Periodical rib turbulators and bleed holes were used in the channel. The ribs arrangement were 60 degree V rib, 60 degree inverted V ribs, combination of 60 degree V rib at inlet and 60 inverted V rib at outlet section and combination of Inverted V at inlet and V rib at the outlet. The results were numerically computed using Fluent with Reynolds number of 12,500 and 28,500. Turbulence models used for computations were k-ω-SST and RSM. Temperature based and shear stress based techniques were used for heat transfer distribution prediction. The results for 60 degree V rib, 60 degree inverted V ribs were compared with the experimental results for validation of the results obtained. Detailed distribution shows distinctive peaks in heat transfer around bleed holes and rib turbulator. Comparisons of the overall performance of the models with different orientation of rib turbulator are presented. It is found that due to the combination of 60 degree inverted V rib in inlet and 60 V rib in outlet with bleed holes provides better heat treatment. It is suggested that the use of rib turbulator with bleed holes provides suitable for augmenting blade cooling to achieve an optimal balance between thermal and mechanical design requirements.     

Design,synthesis and evaluation of 2-(4-(substituted benzoyl)-1,4-diazepan-1-yl)-N-phenylacetamide derivatives as a new class of falcipain-2 inhibitors

The cysteine protease, falcipain-2 is an important drug target in human malaria parasite Plasmodium falciparum. A new series of 2-(4-(substituted benzoyl)-1,4-diazepan-1-yl)-N-phenylacetamide derivatives 5(a–t) were designed as per pharmacophoric requirements of falcipain-2 inhibitors using ligand-based approach. The target compounds were synthesized from the key intermediate, 2-(1,4-Diazepan-1-yl)-N-phenylacetamide, by coupling it with appropriate carboxylic acids using carbodiimide chemistry. Structural features of target compounds were characterized by spectral data (¹H NMR, and mass) and elemental analyses. The purity of the final compounds was confirmed by HPLC. The compounds were tested for their in vitro falcipain-2 inhibitor activity on recombinant falcipain-2 enzyme. Five compounds 5b, 5g, 5h, 5j, 5k showed good inhibitory activity (>60%), against falcipain-2 at 10 μM concentration, and fifteen compounds showed weak to moderate inhibitor activity. Compound 5g, the most potent compound from this series showed 72% inhibition at 10 μM concentrations.     

Analysis of arbitrary index profile planar optical waveguides and multilayer nonlinear structures: a simple finite difference algorithm

we present here a simple numerical method to obtain the mode effective indices as well as field distributions of modes of any arbitrary profile planar optical waveguide. The method is based on the solutions of scalar and semivectorial Helmoltz’s equation by finite difference algorithm and devised with a field convergence technique. This approach is quite general and can be applied straightforwardly to calculate the guided as well as quasi- or leaky modes of any arbitrary planar structure without the need to solve any eigenvalue equation or any complex matrix formalism. Besides providing the ease of application, the algorithm is particularly useful for waveguides with any graded index profile or with irregular multilayered structure and multilayered waveguides with a localised arbitrary nonlinear film. The performance of our method is verified against typical problems with analytical solutions or having results known otherwise, and is shown to yield results with good accuracy.     

A numerical method for fully resolved simulation (FRS) of rigid particle–flow interactions in complex flows

A fictitious-domain based formulation for fully resolved simulations of arbitrary shaped, freely moving rigid particles in unsteady flows is presented. The entire fluid–particle domain is assumed to be an incompressible, but variable density, fluid. The numerical method is based on a finite-volume approach on a co-located, Cartesian grid together with a fractional step method for variable density, low-Mach number flows. The flow inside the fluid region is constrained to be divergence-free for an incompressible fluid, whereas the flow inside the particle domain is constrained to undergo rigid body motion. In this approach, the rigid body motion constraint is imposed by avoiding the explicit calculation of distributed Lagrange multipliers and is based upon the formulation developed by Patankar [N. Patankar, A formulation for fast computations of rigid particulate flows, Center for Turbulence Research Annual Research Briefs 2001 (2001) 185–196]. The rigidity constraint is imposed and the rigid body motion (translation and rotational velocity fields) is obtained directly in the context of a two-stage fractional step scheme. The numerical approach is applied to both imposed particle motion and fluid–particle interaction problems involving freely moving particles. Grid and time-step convergence studies are performed to evaluate the accuracy of the approach. Finally, simulation of rigid particles in a decaying isotropic turbulent flow is performed to study the feasibility of simulations of particle-laden turbulent flows.     

Large-eddy simulation of evaporating spray in a coaxial combustor

Large-eddy simulation of an evaporating isopropyl alcohol spray in a coaxial combustor is performed. The Favre-averaged, variable density, low-Mach number Navier-Stokes equations are solved on unstructured grids with dynamic subgrid scale model to compute the turbulent gas-phase. The original incompressible flow algorithm for LES on unstructured grids by [Mahesh et al., J. Comp. Phys. 197 (2004) 215–240] is extended to include density variations and droplet evaporation. An efficient particle-tracking scheme on unstructured meshes is developed to compute the dispersed phase. Experimentally measured droplet size distribution and size-velocity correlation near the nozzle exit are used as the inlet conditions for the spray. The predictive capability of the LES approach on unstructured grids together with Lagrangian droplet dynamics models to capture the droplet dispersion characteristics, size distributions, and the spray evolution is examined in detail. The mean and turbulent quantities for the gas and particle phases are compared to experimental data to show good agreement. It is shown that for low evaporation rates considered in the present study, a well resolved large-eddy simulation together with simple subgrid models for droplet evaporation and motion provides good agreement of the mean and turbulent quantities for the gas and droplet phases compared to the experimental data. This work represents an important first step to assess the predictive capability of the unstructured grid LES approach applied to spray vaporization. The novelty of the results presented is that they establish a baseline fidelity in the ability to simulate complex flows on unstructured grids at conditions representative of gas-turbine combustors.