Study on important diffusion parameters of binary Ni3Sn4 phase

Important diffusion parameters, such as-parabolic growth constant, integrated diffusivity, ratio of intrinsic diffusivities of species Ni and Sn, Kirkendall marker velocity and the activation energy for diffusion kinetics of binary Ni3Sn4 phase have been investigated with the help of incremental diffusion couple technique (Sn/Ni0.57Sn0.43) in the temperature range 200-150 degrees C. Low activation energy extracted from Arrhenius plot indicates grain boundary controlled diffusion process. The species Sn is three times faster than Ni at 200 degrees C. Further, the activation energy of Sn tracer diffusivity is greater than that of Ni.

Microstructural and mechanical behavior study of suction cast Nb-Si binary alloys

The solidification pathways of Nb rich Nb-Si alloys when processed under non-equilibrium conditions require understanding. Continuing with our earlier work on alloying additions in single eutectic composition 1,2], we report a detailed characterization of the microstructures of Nb-Si binary alloys with wide composition range (10-25 at% Si). The alloys are processed using chilled copper mould suction casting. This has allowed us to correlate the evolution of microstructure and phases with different possible solidification pathways. Finally these are correlated with mechanical properties through studies on deformation using mechanical testing under indentation and compressive loads. It is shown that microstructure modification can significantly influence the plasticity of these alloys.

Note: Effect of fluid phase compositions on the formation of substitutionally ordered solid phases from a binary mixture of oppositely charged colloidal suspensions

A binary mixture of oppositely charged colloidal particles can self-assemble into either a substitutionally ordered or substitutionally disordered crystalline phase depending on the nature and strength of interactions among the particles. An earlier study had mapped out favorable inter-particle interactions for the formation of substitutionally ordered crystalline phases from a fluid phase using Monte Carlo molecular simulations along with the Gibbs-Duhem integration technique. In this paper, those studies are extended to determine the effect of fluid phase composition on formation of substitutionally ordered solid phases.

An equivalent undercooling model to account for flow effect on binary alloy dendrite growth rate

A theoretical analysis is carried out to observe the influence of important flow parameters such as Nusselt number and Sherwood number on the tip speed of an equiaxed dendrite growing in a convecting alloy melt. The effect of thermal and solutal transfer at the interface due to convection is equated to an undercooling of the melt, and an expression is derived for this equivalent undercooling in terms of the flow Nusselt number and Sherwood number. Results for the equivalent undercooling are compared with corresponding numerical values obtained by performing simulations based on the enthalpy method. This method represents a relatively simple procedure to analyze the effects of melt convection on the growth rate of dendrites. (C) 2013 Elsevier Ltd. All rights reserved.

An enthalpy-based model of dendritic growth in a convecting binary alloy melt

Purpose-In the present work, a numerical method, based on the well established enthalpy technique, is developed to simulate the growth of binary alloy equiaxed dendrites in presence of melt convection. The paper aims to discuss these issues. Design/methodology/approach-The principle of volume-averaging is used to formulate the governing equations (mass, momentum, energy and species conservation) which are solved using a coupled explicit-implicit method. The velocity and pressure fields are obtained using a fully implicit finite volume approach whereas the energy and species conservation equations are solved explicitly to obtain the enthalpy and solute concentration fields. As a model problem, simulation of the growth of a single crystal in a two-dimensional cavity filled with an undercooled melt is performed. Findings-Comparison of the simulation results with available solutions obtained using level set method and the phase field method shows good agreement. The effects of melt flow on dendrite growth rate and solute distribution along the solid-liquid interface are studied. A faster growth rate of the upstream dendrite arm in case of binary alloys is observed, which can be attributed to the enhanced heat transfer due to convection as well as lower solute pile-up at the solid-liquid interface. Subsequently, the influence of thermal and solutal Peclet number and undercooling on the dendrite tip velocity is investigated. Originality/value-As the present enthalpy based microscopic solidification model with melt convection is based on a framework similar to popularly used enthalpy models at the macroscopic scale, it lays the foundation to develop effective multiscale solidification.

Stability of fluctuating and transient aggregates of amphiphilic solutes in aqueous binary mixtures: Studies of dimethylsulfoxide, ethanol, and tert-butyl alcohol

In aqueous binary mixtures, amphiphilic solutes such as dimethylsulfoxide (DMSO), ethanol, tertbutyl alcohol (TBA), etc., are known to form aggregates (or large clusters) at small to intermediate solute concentrations. These aggregates are transient in nature. Although the system remains homogeneous on macroscopic length and time scales, the microheterogeneous aggregation may profoundly affect the properties of the mixture in several distinct ways, particularly if the survival times of the aggregates are longer than density relaxation times of the binary liquid. Here we propose a theoretical scheme to quantify the lifetime and thus the stability of these microheterogeneous clusters, and apply the scheme to calculate the same for water-ethanol, water-DMSO, and water-TBA mixtures. We show that the lifetime of these clusters can range from less than a picosecond (ps) for ethanol clusters to few tens of ps for DMSO and TBA clusters. This helps explaining the absence of a strong composition dependent anomaly in water-ethanol mixtures but the presence of the same in water-DMSO and water-TBA mixtures. (C) 2013 AIP Publishing LLC.

Solvent Sensitivity of Protein Unfolding: Dynamical Study of Chicken Villin Headpiece Subdomain in Water Ethanol Binary Mixture

We carry out a series of long atomistic molecular dynamics simulations to study the unfolding of a small protein, chicken villin headpiece (HP-36), in water-ethanol (EtOH) binary mixture. The prime objective of this work is to explore the sensitivity of protein unfolding dynamics toward increasing concentration of the cosolvent and unravel essential features of intermediates formed in search of a dynamical pathway toward unfolding. In water ethanol binary mixtures, HP-36 is found to unfold partially, under ambient conditions, that otherwise requires temperature as high as similar to 600 K to denature in pure aqueous solvent. However, an interesting course of pathway is observed to be followed in the process, guided by the formation of unique intermediates. The first step of unfolding is essentially the separation of the cluster formed by three hydrophobic (phenylalanine) residues, namely, Phe-7, Phe-11, and Phe-18, which constitute the hydrophobic core, thereby initiating melting of helix-2 of the protein. The initial steps are similar to temperature-induced unfolding as well as chemical unfolding using DMSO as cosolvent. Subsequent unfolding steps follow a unique path. As water-ethanol shows composition-dependent anomalies, so do the details of unfolding dynamics. With an increase in cosolvent concentration, different partially unfolded intermediates are found to be formed. This is reflected in a remarkable nonmonotonic composition dependence of several order parameters, including fraction of native contacts and protein-solvent interaction energy. The emergence of such partially unfolded states can be attributed to the preferential solvation of the hydrophobic residues by the ethyl groups of ethanol. We further quantify the local dynamics of unfolding by using a Marcus-type theory.

Delay optimal scheduling of a discrete-time batch service queue for point-to-point channel code rate selection

We consider the problem of characterizing the minimum average delay, or equivalently the minimum average queue length, of message symbols randomly arriving to the transmitter queue of a point-to-point link which dynamically selects a (n, k) block code from a given collection. The system is modeled by a discrete time queue with an IID batch arrival process and batch service. We obtain a lower bound on the minimum average queue length, which is the optimal value for a linear program, using only the mean (λ) and variance (σ2) of the batch arrivals. For a finite collection of (n, k) codes the minimum achievable average queue length is shown to be Θ(1/ε) as ε ↓ 0 where ε is the difference between the maximum code rate and λ. We obtain a sufficient condition for code rate selection policies to achieve this optimal growth rate. A simple family of policies that use only one block code each as well as two other heuristic policies are shown to be weakly optimal in the sense of achieving the 1/ε growth rate. An appropriate selection from the family of policies that use only one block code each is also shown to achieve the optimal coefficient σ2/2 of the 1/ε growth rate. We compare the performance of the heuristic policies with the minimum achievable average queue length and the lower bound numerically. For a countable collection of (n, k) codes, the optimal average queue length is shown to be Ω(1/ε). We illustrate the selectivity among policies of the growth rate optimality criterion for both finite and countable collections of (n, k) block codes.

Anomalous phase transitions in soft colloid-polymer binary mixtures

We have shown earlier [1] that these PGNPs resemble star polymers or spherical brushes in terms of their morphology in the melt. However, these particles show dynamics in melt which is quite different from other soft colloidal particles. Since most of the work on soft colloidal particles have been performed in solutions we have now explored the phase behavior of the PGNPs in good solvent using microscopic structural and dynamical measurements on binary mixtures of homopolymers and soft colloids consisting of polymer grafted nanoparticles. We observe anomalous structural and dynamical phase transitions of these binary mixtures, including appearance of spontaneous orientational alignment and logarithmic structural relaxations, as a function of added homopolymers of different molecular weights. Our experiments points to the possibility of exploiting the phase space in density and homopolymer size, of such hybrid systems, to create new materials with unique properties.

Goldstone modes and bifurcations in phase-separated binary condensates at finite temperature

We show that the third Goldstone mode, which emerges in binary condensates at phase separation, persists to higher interspecies interaction for density profiles where one component is surrounded on both sides by the other component. This is not the case with symmetry-broken density profiles where one species is entirely to the left and the other is entirely to the right. We, then, use Hartree-Fock-Bogoliubov theory with Popov approximation to examine the mode evolution at T not equal 0 and demonstrate the existence of mode bifurcation near the critical temperature. The Kohn mode, however, exhibits deviation from the natural frequency at finite temperatures after the phase separation. This is due to the exclusion of the noncondensate atoms in the dynamics.

Using Relationships for Matching Textual Domain Models with Existing Code

We address the task of mapping a given textual domain model (e.g., an industry-standard reference model) for a given domain (e.g., ERP), with the source code of an independently developed application in the same domain. This has applications in improving the understandability of an existing application, migrating it to a more flexible architecture, or integrating it with other related applications. We use the vector-space model to abstractly represent domain model elements as well as source-code artifacts. The key novelty in our approach is to leverage the relationships between source-code artifacts in a principled way to improve the mapping process. We describe experiments wherein we apply our approach to the task of matching two real, open-source applications to corresponding industry-standard domain models. We demonstrate the overall usefulness of our approach, as well as the role of our propagation techniques in improving the precision and recall of the mapping task.

Vortex reconnections between coreless vortices in binary condensates

Vortex reconnections plays an important role in the turbulent flows associated with the superfluids. To understand the dynamics, we examine the reconnections of vortex rings in the superfluids of dilute atomic gases confined in trapping potentials using Gross-Petaevskii equation. Further more we study the reconnection dynamics of coreless vortex rings, where one of the species can act as a tracer.

Generating Efficient Data Movement Code for Heterogeneous Architectures with Distributed-Memory

Programming for parallel architectures that do not have a shared address space is extremely difficult due to the need for explicit communication between memories of different compute devices. A heterogeneous system with CPUs and multiple GPUs, or a distributed-memory cluster are examples of such systems. Past works that try to automate data movement for distributed-memory architectures can lead to excessive redundant communication. In this paper, we propose an automatic data movement scheme that minimizes the volume of communication between compute devices in heterogeneous and distributed-memory systems. We show that by partitioning data dependences in a particular non-trivial way, one can generate data movement code that results in the minimum volume for a vast majority of cases. The techniques are applicable to any sequence of affine loop nests and works on top of any choice of loop transformations, parallelization, and computation placement. The data movement code generated minimizes the volume of communication for a particular configuration of these. We use a combination of powerful static analyses relying on the polyhedral compiler framework and lightweight runtime routines they generate, to build a source-to-source transformation tool that automatically generates communication code. We demonstrate that the tool is scalable and leads to substantial gains in efficiency. On a heterogeneous system, the communication volume is reduced by a factor of 11X to 83X over state-of-the-art, translating into a mean execution time speedup of 1.53X. On a distributed-memory cluster, our scheme reduces the communication volume by a factor of 1.4X to 63.5X over state-of-the-art, resulting in a mean speedup of 1.55X. In addition, our scheme yields a mean speedup of 2.19X over hand-optimized UPC codes.

Effect of adsorbate loading on selectivity during adsorption of C/C and C/C n-alkane binary mixtures in silicalite

Adsorption experiments of mixtures of long chain alkanes into silicalite under liquid phase conditions show selectivity inversion and azeotrope formation. These effects are due to the subtle interplay between the size of the adsorbed molecules and pore topology of the adsorbent. In this study, the selective uptake of lighter component during liquid phase adsorption of C/C and C/C n-alkane binary mixtures in the zeolite silicalite is understood through configurational bias grand-canonical Monte Carlo molecular simulation technique and a coarse-grained siting analysis. The simulations are conducted under conditions of low and intermediate levels of loading. The siting pattern of the adsorbates inside the zeolite pores explain the selectivity as seen in experiments.