An improved Monte Carlo scheme for simulation of synthesis of nanoparticles in reverse micelles

An improved Monte Carlo technique is presented in this work to simulate nanoparticle formation through a micellar route. The technique builds on the simulation technique proposed by Bandyopadhyaya et al. (Langmuir 2000, 16, 7139) which is general and rigorous but at the same time very computation intensive, so much so that nanoparticle formation in low occupancy systems cannot be simulated in reasonable time. In view of this, several strategies, rationalized by simple mathematical analyses, are proposed to accelerate Monte Carlo simulations. These are elimination of infructuous events, removal of excess reactant postreaction, and use of smaller micelle population a large number of times. Infructuous events include collision of an empty micelle with another empty one or with another one containing only one molecule or only a solid particle. These strategies are incorporated in a new simulation technique which divides the entire micelle population in four classes and shifts micelles from one class to other as the simulation proceeds. The simulation results, throughly tested using chi-square and other tests, show that the predictions of the improved technique remain unchanged, but with more than an order of magnitude decrease in computational effort for some of the simulations reported in the literature. A post priori validation scheme for the correctness of the simulation results has been utilized to propose a new simulation strategy to arrive at converged simulation results with near minimum computational effort.

A General Route to Nanoparticle Thin Films and Coatings

Nanoparticles thin films have wide range of applications such as nanoelectronics, magnetic storage devices, SERS substrate fabrication, optical grating and antireflective coating. Present work describes a method to prepare large area nanoparticles thin film of the order of few square centimeters. Thin film deposition has been done successfully on a wide range of conducting as well as non conducting substrates such as carbon-coated copper grid, silicon, m-plane of alumina, glass and (100) plane of NaCl single crystal. SEM, TEM and AFM studies have been done for microstructural characterization of the thin films. A basic mechanism has been proposed towards the understanding of the deposition process.

The Untouchable Soldier: Caste, Politics, and the Indian Army

Military establishments are omnipresent if not everywhere omnipotent. While these costly bureaucracies are the bane of finance ministers around the world, they do provide an important opportunity for comparative analysis. This paper examines a military system—the Indian one—through time, and attempts to demonstrate the changing relationship of that system to Indian politics and society in general, and to the low-caste communities of India in particular. We select the low-caste untouchables because they represent an extreme challenge to the integrative capacity of both political and social systems, and because they have recently been the subject of intensive political and academic concern.Stephen P. Cohen is Assistant Professor of Political Science in Asian Studies at the University of Illinois. Research for this paper was supported by a fellowship from the American Institute of Indian Studies in 1964–65.

Theoretical Studies on the Structure and Bonding of Metallacyclocumulenes, -cyclopentynes, and -cycloallenes

In this paper, we compare the electronic structure of the hafnacycloallene complex Cp(2)HfC(4)Rr'(2)R `' (5Hf), which was previously described by Erker et al., with those of the titanium, zirconium, and hafnium complexes Cp(2)M(eta(4)-RHC(4)HR) (3M; i.e. metallacyclopent-2,3,4-trienes, metallacyclocumulenes) and Cp(2)M(eta(2)-R(2)C(4)R(2)) (4M; i.e. 1-metallacyclopent-3-ynes) using density functional theory (BP86/LANL2DZ) calculations. Moreover, the eta(3)-phenylallenyl zirconocene complex 7Zr, which was synthesized by Wojcicki et al., is included for the comparison. These calculations and extended Huckel calculations show that the bonding in complex 5Hf is remarkably similar to that of complexes 4M and 7Zr. An analysis of the structural parameters and bonding reveals that the unique interaction of the internal carbon atoms along with the terminal carbon atoms with the bent-metallocene moiety is the reason for the unusual stability of these metallacycles. The molecular orbital analysis further suggests that complex 5Hf can react with another metal fragment to give the bimetallic complexes 9 and 10. The electronic structures of complexes 3M, 4M, 5Hf, and 7Zr have been comparatively studied to get a general understanding of the bonding in these metallacycles.

Numerical Modelling of the Observed Diurnal Cycle of Indian Monsoon Rainfall

We have analysed the diurnal cycle of rainfall over the Indian region (10S-35N, 60E-100E) using both satellite and in-situ data, and found many interesting features associated with this fundamental, yet under-explored, mode of variability. Since there is a distinct and strong diurnal mode of variability associated with the Indian summer monsoon rainfall, we evaluate the ability of the Weather Research and Forecasting Model (WRF) to simulate the observed diurnal rainfall characteristics. The model (at 54km grid-spacing) is integrated for the month of July, 2006, since this period was particularly favourable for the study of diurnal cycle. We first evaluate the sensitivity of the model to the prescribed sea surface temperature (SST), by using two different SST datasets, namely, Final Analyses (FNL) and Real-time Global (RTG). It was found that with RTG SST the rainfall simulation over central India (CI) was significantly better than that with FNL. On the other hand, over the Bay of Bengal (BoB), rainfall simulated with FNL was marginally better than with RTG. However, the overall performance of RTG SST was found to be better than FNL, and hence it was used for further model simulations. Next, we investigated the role of the convective parameterization scheme on the simulation of diurnal cycle of rainfall. We found that the Kain-Fritsch (KF) scheme performs significantly better than Betts-Miller-Janjić (BMJ) and Grell-Devenyi schemes. We also studied the impact of other physical parameterizations, namely, microphysics, boundary layer, land surface, and the radiation parameterization, on the simulation of diurnal cycle of rainfall, and identified the “best” model configuration. We used this configuration of the “best” model to perform a sensitivity study on the role of various convective components used in the KF scheme. In particular, we studied the role of convective downdrafts, convective timescale, and feedback fraction, on the simulated diurnal cycle of rainfall. The “best” model simulations, in general, show a good agreement with observations. Specifically, (i) Over CI, the simulated diurnal rainfall peak is at 1430 IST, in comparison to the observed 1430-1730 IST peak; (ii) Over Western Ghats and Burmese mountains, the model simulates a diurnal rainfall peak at 1430 IST, as opposed to the observed peak of 1430-1730 IST; (iii) Over Sumatra, both model and observations show a diurnal peak at 1730 IST; (iv) The observed southward propagating diurnal rainfall bands over BoB are weakly simulated by WRF. Besides the diurnal cycle of rainfall, the mean spatial pattern of total rainfall and its partitioning between the convective and stratiform components, are also well simulated. The “best” model configuration was used to conduct two nested simulations with one-way, three-level nesting (54-18-6km) over CI and BoB. While, the 54km and 18km simulations were conducted for the whole of July, 2006, the 6km simulation was carried out for the period 18 - 24 July, 2006. The results of our coarse- and fine-scale numerical simulations of the diurnal cycle of monsoon rainfall will be discussed.

Study of the CP property of the Higgs boson at a photon collider using gamma gamma -> t(t)over-bar -> lX

We study the possible effects of CP violation in the Higgs sector on t (t) over bar production at a gammagamma collider. These studies are performed in a model-independent way in terms of six form factors {R(S-gamma), J(S-gamma), R(P-gamma), J(P-gamma), S-t, P-t} which parametrize the CP mixing in the Higgs sector, and a strategy for their determination is developed. We observe that the angular distribution of the decay lepton from t/(t) over bar produced in this process is independent of any CP violation in the tbW vertex and hence best suited for studying CP mixing in the Higgs sector. Analytical expressions are obtained for the angular distribution of leptons in the c.m. frame of the two colliding photons for a general polarization state of the incoming photons. We construct combined asymmetries in the initial state lepton (photon) polarization and the final state lepton charge. They involve CP even (x's) and odd (y's) combinations of the mixing parameters. We study limits up to which the values of x and y, with only two of them allowed to vary at a time, can be probed by measurements of these asymmetries, using circularly polarized photons. We use the numerical values of the asymmetries predicted by various models to discriminate among them. We show that this method can be sensitive to the loop-induced CP violation in the Higgs sector in the minimal supersymmetric standard model.

Ligand-modulated Parallel Mechanical Unfolding Pathways of Maltose-binding Proteins

Protein folding and unfolding are complex phenomena, and it is accepted that multidomain proteins generally follow multiple pathways. Maltose-binding protein (MBP) is a large (a two-domain, 370-amino acid residue) bacterial periplasmic protein involved in maltose uptake. Despite the large size, it has been shown to exhibit an apparent two-state equilibrium unfolding in bulk experiments. Single-molecule studies can uncover rare events that are masked by averaging in bulk studies. Here, we use single-molecule force spectroscopy to study the mechanical unfolding pathways of MBP and its precursor protein (preMBP) in the presence and absence of ligands. Our results show that MBP exhibits kinetic partitioning on mechanical stretching and unfolds via two parallel pathways: one of them involves a mechanically stable intermediate (path I) whereas the other is devoid of it (path II). The apoMBP unfolds via path I in 62% of the mechanical unfolding events, and the remaining 38% follow path II. In the case of maltose-bound MBP, the protein unfolds via the intermediate in 79% of the cases, the remaining 21% via path II. Similarly, on binding to maltotriose, a ligand whose binding strength with the polyprotein is similar to that of maltose, the occurrence of the intermediate is comparable (82% via path I) with that of maltose. The precursor protein preMBP also shows a similar behavior upon mechanical unfolding. The percentages of molecules unfolding via path I are 53% in the apo form and 68% and 72% upon binding to maltose and maltotriose, respectively, for preMBP. These observations demonstrate that ligand binding can modulate the mechanical unfolding pathways of proteins by a kinetic partitioning mechanism. This could be a general mechanism in the unfolding of other large two-domain ligand-binding proteins of the bacterial periplasmic space.

Quantum destruction of spiral order in two-dimensional frustrated magnets

We study the fate of spin-1/2 spiral-ordered two-dimensional quantum antiferromagnets that are disordered by quantum fluctuations. A crucial role is played by the topological point defects of the spiral phase, which are known to have a Z(2) character. Previous works established that a nontrivial quantum spin-liquid phase results when the spiral is disordered without proliferating the Z(2) vortices. Here, we show that when the spiral is disordered by proliferating and condensing these vortices, valence-bond solid ordering occurs due to quantum Berry phase effects. We develop a general theory for this latter phase transition and apply it to a lattice model. This transition potentially provides a new example of a Landau-forbidden deconfined quantum critical point.

Fault-Tolerant Average Execution Time Optimization for General Purpose Multi-Processor System-on Chips

Fault-tolerance is due to the semiconductor technology development important, not only for safety-critical systems but also for general-purpose (non-safety critical) systems. However, instead of guaranteeing that deadlines always are met, it is for general-purpose systems important to minimize the average execution time (AET) while ensuring fault-tolerance. For a given job and a soft (transient) error probability, we define mathematical formulas for AET that includes bus communication overhead for both voting (active replication) and rollback-recovery with checkpointing (RRC). And, for a given multi-processor system-on-chip (MPSoC), we define integer linear programming (ILP) models that minimize AET including bus communication overhead when: (1) selecting the number of checkpoints when using RRC, (2) finding the number of processors and job-to-processor assignment when using voting, and (3) defining fault-tolerance scheme (voting or RRC) per job and defining its usage for each job. Experiments demonstrate significant savings in AET.

Confinement-deconfinement transition and spin correlations in a generalized Kitaev model

We present a spin model, namely, the Kitaev model augmented by a loop term and perturbed by an Ising Hamiltonian, and show that it exhibits both confinement-deconfinement transitions from spin liquid to antiferromagnetic/spin-chain/ferromagnetic phases and topological quantum phase transitions between gapped and gapless spin-liquid phases. We develop a fermionic resonating-valence-bonds (RVB) mean-field theory to chart out the phase diagram of the model and estimate the stability of its spin-liquid phases, which might be relevant for attempts to realize the model in optical lattices and other spin systems. We present an analytical mean-field theory to study the confinement-deconfinement transition for large coefficient of the loop term and show that this transition is first order within such mean-field analysis in this limit. We also conjecture that in some other regimes, the confinement-deconfinement transitions in the model, predicted to be first order within the mean-field theory, may become second order via a defect condensation mechanism. Finally, we present a general classification of the perturbations to the Kitaev model on the basis of their effect on it's spin correlation functions and derive a necessary and sufficient condition, within the regime of validity of perturbation theory, for the spin correlators to exhibit a long-ranged power-law behavior in the presence of such perturbations. Our results reproduce those of Tikhonov et al. [Phys. Rev. Lett. 106, 067203 (2011)] as a special case.

Support Vector Machine Approach to Downscale Precipitation in Climate Change Scenarios

Concern over changes in global climate has increased in recent years with improvement in understanding of atmospheric dynamics and growth in evidence of climate link to long‐term variability in hydrologic records. Climate impact studies rely on climate change information at fine spatial resolution. Towards this, the past decade has witnessed significant progress in development of downscaling models to cascade the climate information provided by General Circulation Models (GCMs) at coarse spatial resolution to the scale relevant for hydrologic studies. While a plethora of downscaling models have been applied successfully to mid‐latitude regions, a few studies are available on tropical regions where the atmosphere is known to have more complex behavior. In this paper, a support vector machine (SVM) approach is proposed for statistical downscaling to interpret climate change signals provided by GCMs over tropical regions of India. Climate variables affecting spatio‐temporal variation of precipitation at each meteorological sub‐division of India are identified. Following this, cluster analysis is applied on climate data to identify the wet and dry seasons in each year. The data pertaining to climate variables and precipitation of each meteorological sub‐division is then used to develop SVM based downscaling model for each season. Subsequently, the SVM based downscaling model is applied to future climate predictions from the second generation Coupled Global Climate Model (CGCM2) to assess the impact of climate change on hydrological inputs to the meteorological sub‐divisions. The results obtained from the SVM downscaling model are then analyzed to assess the impact of climate change on precipitation over India.

Transfer matrix modeling of hyperbolic and parabolic ducts with incompressible mean flow

A general differential equation for the propagation of sound in a variable area duct or nozzle carrying incompressible mean flow (of low Mach number) is derived and solved for hyperbolic and parabolic shapes. Expressions for the state variables of acoustic pressure and acoustic mass velocity of the shapes are derived. Self‐consistent expressions for the four‐pole parameters are developed. The conical, exponential, catenoidal, sine, and cosine ducts are shown to be special cases of hyperbolic ducts. Finally, it is shown that if the mean flow in computing the transmission loss of the mufflers involving hyperbolic and parabolic shapes was not neglected, little practical benefit would be derived.

Topological analysis of general linear networks

A new method of network analysis, a generalization in several different senses of existing methods and applicable to all networks for which a branch-admittance (or impedance) matrix can be formed, is presented. The treatment of network determinants is very general and essentially four terminal rather than three terminal, and leads to simple expressions based on trees of a simple graph associated with the network and matrix, and involving products of low-order, usually(2 times 2)determinants of tree-branch admittances, in addition to tree-branch products as in existing methods. By comparison with existing methods, the total number of trees and of tree pairs is usually considerably reduced, and this fact, together with an easy method of tree-pair sign determination which is also presented, makes the new method simpler in general. The method can be very easily adapted, by the use of infinite parameters, to accommodate ideal transformers, operational amplifiers, and other forms of network constraint; in fact, is thought to be applicable to all linear networks.