Efficient Transformation of Furfuryl Alcohol Into Ethyl Levulinates via Alcoholysis Reaction Catalyzed by SnO2/H-Mordenite Catalyst

Catalysis Surveys from Asia - Catalytic production of ethyl levulinate by alcoholysis of furfuryl alcohol with ethanol was investigated over H-mordenite supported Sn catalyst under atmospheric N2...     

Independent component analysis in the presence of noise in fMRI

A noisy version of independent component analysis (noisy ICA) is applied to simulated and real functional magnetic resonance imaging (fMRI) data. The noise covariance is explicitly modeled by an autoregressive (AR) model of order 1. The unmixing matrix of the data is determined using a variant of the FastICA algorithm based on Gaussian moments. The sources are estimated using the principle of maximum likelihood by modeling the source densities as asymmetric exponential functions. Effect of dimensionality reduction on the effective noise covariance used, accuracy of the obtained mixing matrix and degree of improvement in estimating fMRI sources are investigated. The primary conclusions after using this method of evaluation are as follows: (a) weighting matrix estimates are similar for noisy and conventional ICA in the realm of typical fMRI data, and (b) source estimates are improved by 5% (as measured by the correlation coefficient) in realistic simulated data by explicitly modeling the source densities and the noise, even when just a simple white noise model is used.     

Dilution method study on the interfacial composition, thermodynamic properties and structural parameters of W/O microemulsions stabilized by 1-pentanol and surfactants in absence and presence of sodium chloride

The phase behaviors, interfacial composition, thermodynamic properties and structural characteristics of water-in-oil microemulsions under varied molar ratio of water to surfactant (omega) at 303 K and also by varying temperatures at a fixed omega(=40) by mixing with 1-pentanol and decane or dodecane in absence and presence of sodium chloride have been studied by the method of dilution. The surfactants used were cetyl pyridinium chloride (CPC), sodium dodecyl sulfate (SDS) and polyoxyethylene (23) lauryl ether (Brij-35). The compositions of 1-pentanol and the surfactant at the interfacial region, the distribution of 1-pentanol between the interfacial region and the continuous oil phase, and the effective packing parameter (P(eff)) at the threshold level of stability have been estimated. The thermodynamics of transfer of 1-pentanol from the continuous oil phase to the interface have been evaluated. The structural parameters viz. radii of the droplet (R(e)) and the waterpool (R(w)), effective thickness of the interfacial layer (d(I)), average aggregation numbers of surfactants (N (s)) and the cosurfactant (1-pentanol) (N (a)) and the number of droplets (N(d)) have also been estimated. The prospect of using these w/o microemulsions for the synthesis of nanoparticles with small size, have been discussed in the light of the radii of the droplet, and waterpool, the extent of variation of effective thickness of the droplet under varied molar ratio of water to surfactant and temperature. An attempt has been made to rationalize the results in a comprehensive manner.     

Photochemically-activated probes of protein-protein interactions

The activity of light-activatable ("caged") compounds can be temporally and spatially controlled, thereby providing a means to interrogate intracellular biochemical pathways as a function of time and space. Nearly all caged peptides contain photocleavable groups positioned on the side chains of key residues. We describe an alternative active site targeted strategy that disrupts the interaction between the protein target (SH2 domain, kinase, and proteinase) and a critical amide NH moiety of the peptide probe.     

Graphical representation and numerical characterization of H5N1 avian flu neuraminidase gene sequence

The high degree of virulence and potential for development of a pandemic strain of the H5N1 avian flu has resulted in wide interest in characterization of the various genes of the H5N1 virus genome. We have considered for our analysis all 173 available complete sequences, as of February 2006, of the neuraminidase gene, which is the target of the most effective treatment regimen comprising the inhibitors oseltamivir and zanamivir. We have used a 2D graphical representation of the neuraminidase RNA sequences of H5N1 strains to identify a few distinct structural motifs. The H5N1 strains were split into two main classes: strains that were benign to human beings in the years up to 1996 and the period 1999-2002 and strains that were highly pathogenic to humans in the periods 1997 and 2003 to present. Comparisons with earlier H1N1 pandemic and epidemic strains have also been made to understand the current status of the gene. Our findings indicate that the base composition and distribution patterns are significantly different in the two periods, and this may be of interest in studying mutational changes in such viral genes.     

Safety Zone Problem

Given a simple polygon P, its safety zone S (of width δ) is a closed region consisting of straight line segments and circular arcs (of radius δ) bounding the polygon P such that there exists no pair of points p (on the boundary of P) and q (on the boundary of S) having their Euclidean distance d(p, q) less than δ. In this paper we present a linear time algorithm for finding the minimum area safety zone of an arbitrarily shaped simple polygon. It is also shown that our proposed method can easily be modified to compute the Minkowski sum of a simple polygon and a convex polygon in O(MN) time, where M and N are the number of vertices of both the polygons.     

Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high-throughput screening (VHTS). Despite development of numerous MR diagnostics, the extent to which a single value of such a diagnostic indicates the MR effect on a chemical property prediction is not well established. We evaluate MR diagnostics for over 10 000 transition-metal complexes (TMCs) and compare to those for organic molecules. We observe that only some MR diagnostics are transferable from one chemical space to another. By studying the influence of MR character on chemical properties (i.e., MR effect) that involve multiple potential energy surfaces (i.e., adiabatic spin splitting, ΔE_H–L, and ionization potential, IP), we show that differences in MR character are more important than the cumulative degree of MR character in predicting the magnitude of an MR effect. Motivated by this observation, we build transfer learning models to predict CCSD(T)-level adiabatic ΔE_H–L and IP from lower levels of theory. By combining these models with uncertainty quantification and multi-level modeling, we introduce a multi-pronged strategy that accelerates data acquisition by at least a factor of three while achieving coupled cluster accuracy (i.e., to within 1 kcal mol⁻¹ MAE) for robust VHTS.

We demonstrate that cancellation in multi-reference effect outweighs accumulation in evaluating chemical properties. We combine transfer learning and uncertainty quantification for accelerated data acquisition with chemical accuracy.     

Stability analysis of the dual solutions for stagnation-point flow over a non-linearly stretching surface

We formulate a general steady two-dimensional stagnation-point flow problem corresponding to the fluid flow over a non-linearly stretching sheet. We then study the existence, uniqueness and stability of the unsteady solutions about each steady solution. It is found that there exist two solution branches: one branch is always stable while the other is always unstable. Also, it is observed that with an increase in the nonlinearity of the stretching sheet, the stable solution becomes more stable while the unstable solution becomes more unstable. Further, we show that the stable solution is the physically meaningful solution and such a physical solution always exists. Moreover, the physically meaningful solution is shown to be monotone and unique.     

Neutron dose distribution from 12C induced reactions on Ti and Ag using proton recoil scintillator

We measured the double differential neutron yield at 0°, 30°, 60° and 90° from ¹²C⁵⁺ induced reactions on thick targets of Ti and Ag at 12 MeV/amu at the Cyclotron at National Institute of Radiological Sciences, Inage, Japan, with 5″ × 5″ proton recoil scintillation detectors BC-501. The measured neutron spectra were unfolded using pulse height unfolding algorithm and energy and angular distribution obtained. Energy distribution of neutron ambient dose equivalent, H*(10) and absorbed dose, D at different angles was determined from double differential neutron spectra using ICRP recommended fluence to dose conversion coefficients.     

Neutron ambient dose equivalent from 5 MeV/u 10,11B, 12,13C and 16,18O projectiles incident on a thick Al target

The neutron ambient dose equivalent has been measured from ¹⁰B, ¹¹B, ¹²C, ¹³C, ¹⁶O and ¹⁸O projectiles of energy 5 MeV/amu incident on a thick Al target at 0°, 30°, 60° and 90° with respect to the beam direction using a conventional dose equivalent meter. The calculated results obtained using previously reported empirical relations do not reproduce the experimental data. The results obtained from the PACE nuclear reaction code are closer to the experimental data as compared to the various empirical expressions. The ratio of the increase in the dose rates when the projectile is changed from the lighter to the heavier isotopes is fairly reproduced by most of the empirical formulations and the PACE code. A previously reported relation for the slope parameter is used to predict the directional distribution of the neutron dose for the projectiles used in this study. The calculated doses are lower than the experimental results in the forward directions but agree within the uncertainties at the backward directions. A new set of projectile-based parameters have been derived from the present experimental data which can be used in an empirical formulation.