13C-1H HSQC Experiment of Probe Molecules Aligned in Thermotropic Liquid Crystals: Sensitivity and Resolution Enhancement in the Indirect Dimension

The spectra of molecules oriented in liquid crystalline media are dominated by partially averaged dipolar couplings. In the 13C–1H HSQC, due to the inefficient hetero-nuclear dipolar decoupling in the indirect dimension, normally carried out by using a π pulse, there is a considerable loss of resolution. Furthermore, in such strongly orienting media the 1H–1H and 13C–1H dipolar couplings leads to fast dephasing of transverse magnetization causing inefficient polarization transfer and hence the loss of sensitivity in the indirect dimension. In this study we have carried out 13C–1H HSQC experiment with efficient polarization transfer from 1H to 13C for molecules aligned in liquid crystalline media. The homonuclear dipolar decoupling using FFLG during the INEPT transfer delays and also during evolution period combined with the π pulse heteronuclear decoupling in the t1 period has been applied. The studies showed a significant reduction in partially averaged dipolar couplings and thereby enhancement in the resolution and sensitivity in the indirect dimension. This has been demonstrated on pyridazine and pyrimidine oriented in the liquid crystal. The two closely resonating carbons in pyrimidine are better resolved in the present study compared to the earlier work [H.S. Vinay Deepak, Anu Joy, N. Suryaprakash, Determination of natural abundance 15N–1H and 13C–1H dipolar couplings of molecules in a strongly orienting media using two-dimensional inverse experiments, Magn. Reson. Chem. 44 (2006) 553–565].

Geometric representations of graphs in low dimension

We give an efficient randomized algorithm to construct a box representation of any graph G on n vertices in $1.5 (\Delta + 2) \ln n$ dimensions, where $\Delta$ is the maximum degree of G. We also show that $\boxi(G) \le (\Delta + 2) \ln n$ for any graph G. Our bound is tight up to a factor of $\ln n$. We also show that our randomized algorithm can be derandomized to get a polynomial time deterministic algorithm. Though our general upper bound is in terms of maximum degree $\Delta$, we show that for almost all graphs on n vertices, its boxicity is upper bound by $c\cdot(d_{av} + 1) \ln n$ where d_{av} is the average degree and c is a small constant. Also, we show that for any graph G, $\boxi(G) \le \sqrt{8 n d_{av} \ln n}$, which is tight up to a factor of $b \sqrt{\ln n}$ for a constant b.

Subdiffusion as a model of transport through the nuclear pore complex

Cargo transport through the nuclear pore complex continues to be a subject of considerable interest to experimentalists and theorists alike. Several recent studies have revealed details of the process that have still to be fully understood, among them the apparent nonlinearity between cargo size and the pore crossing time, the skewed, asymmetric nature of the distribution of such crossing times, and the non-exponentiality in the decay profile of the dynamic autocorrelation function of cargo positions. In this paper, we show that a model of pore transport based on subdiffusive particle motion is in qualitative agreement with many of these observations. The model corresponds to a process of stochastic binding and release of the particle as it moves through the channel. It suggests that the phenylalanine-glycine repeat units that form an entangled polymer mesh across the channel may be involved in translocation, since these units have the potential to intermittently bind to hydrophobic receptor sites on the transporter protein. (C) 2011 American Institute of Physics. [doi:10.1063/1.3651100]

Low-Complexity Detection in Large-Dimension MIMO-ISI Channels Using Graphical Models

In this paper, we deal with low-complexity near-optimal detection/equalization in large-dimension multiple-input multiple-output inter-symbol interference (MIMO-ISI) channels using message passing on graphical models. A key contribution in the paper is the demonstration that near-optimal performance in MIMO-ISI channels with large dimensions can be achieved at low complexities through simple yet effective simplifications/approximations, although the graphical models that represent MIMO-ISI channels are fully/densely connected (loopy graphs). These include 1) use of Markov random field (MRF)-based graphical model with pairwise interaction, in conjunction with message damping, and 2) use of factor graph (FG)-based graphical model with Gaussian approximation of interference (GAI). The per-symbol complexities are O(K(2)n(t)(2)) and O(Kn(t)) for the MRF and the FG with GAI approaches, respectively, where K and n(t) denote the number of channel uses per frame, and number of transmit antennas, respectively. These low-complexities are quite attractive for large dimensions, i.e., for large Kn(t). From a performance perspective, these algorithms are even more interesting in large-dimensions since they achieve increasingly closer to optimum detection performance for increasing Kn(t). Also, we show that these message passing algorithms can be used in an iterative manner with local neighborhood search algorithms to improve the reliability/performance of M-QAM symbol detection.

Effect of pore medium chemistry on hydraulic conductivity of fine grained soils

Hydraulic conductivity of fine-grained soils has assumed greater importance in waste disposal facilities. It is necessary to understand better the factors controlling hydraulic conductivity of fine-grained soils which are used as liners in waste disposal facilities. Hydraulic Conductivity study with ten soils with two fluids having extreme dielectric constants(epsilon) namely water and CCl4 has shown that intrinsic permeability (K) increases drastically with decrease in epsilon. These changes are attributed to the significant reduction in the thickness of diffuse double layer which in turn mainly dependent on the epsilon of the permeant. Hydraulic Conductivity with water of each pair of soils having nearly same liquid limit but different plasticity properties is found to be vastly different, but found to correlate well with shrinkage index, defined as difference between the liquid and the shrinkage limits. Also the ratio Kccl(4)/K-w is found to significantly increase with the increase in the shrinkage index.

Boxicity and Poset Dimension

Let G be a simple, undirected, finite graph with vertex set V (G) and edge set E(G). A k-dimensional box is a Cartesian product of closed intervals [a(1), b(1)] x [a(2), b(2)] x ... x [a(k), b(k)]. The boxicity of G, box(G), is the minimum integer k such that G can be represented as the intersection graph of k-dimensional boxes; i.e., each vertex is mapped to a k-dimensional box and two vertices are adjacent in G if and only if their corresponding boxes intersect. Let P = (S, P) be a poset, where S is the ground set and P is a reflexive, antisymmetric and transitive binary relation on S. The dimension of P, dim(P), is the minimum integer t such that P can be expressed as the intersection of t total orders. Let G(P) be the underlying comparability graph of P; i.e., S is the vertex set and two vertices are adjacent if and only if they are comparable in P. It is a well-known fact that posets with the same underlying comparability graph have the same dimension. The first result of this paper links the dimension of a poset to the boxicity of its underlying comparability graph. In particular, we show that for any poset P, box(G(P))/(chi(G(P)) - 1) <= dim(P) <= 2box(G(P)), where chi(G(P)) is the chromatic number of G(P) and chi(G(P)) not equal 1. It immediately follows that if P is a height-2 poset, then box(G(P)) <= dim(P) <= 2box(G(P)) since the underlying comparability graph of a height-2 poset is a bipartite graph. The second result of the paper relates the boxicity of a graph G with a natural partial order associated with the extended double cover of G, denoted as G(c): Note that G(c) is a bipartite graph with partite sets A and B which are copies of V (G) such that, corresponding to every u is an element of V (G), there are two vertices u(A) is an element of A and u(B) is an element of B and {u(A), v(B)} is an edge in G(c) if and only if either u = v or u is adjacent to v in G. Let P(c) be the natural height-2 poset associated with G(c) by making A the set of minimal elements and B the set of maximal elements. We show that box(G)/2 <= dim(P(c)) <= 2box(G) + 4. These results have some immediate and significant consequences. The upper bound dim(P) <= 2box(G(P)) allows us to derive hitherto unknown upper bounds for poset dimension such as dim(P) = 2 tree width (G(P)) + 4, since boxicity of any graph is known to be at most its tree width + 2. In the other direction, using the already known bounds for partial order dimension we get the following: (1) The boxicity of any graph with maximum degree Delta is O(Delta log(2) Delta), which is an improvement over the best-known upper bound of Delta(2) + 2. (2) There exist graphs with boxicity Omega(Delta log Delta). This disproves a conjecture that the boxicity of a graph is O(Delta). (3) There exists no polynomial-time algorithm to approximate the boxicity of a bipartite graph on n vertices with a factor of O(n(0.5-is an element of)) for any is an element of > 0 unless NP = ZPP.

Artemisinin-based combination with curcumin adds a new dimension to malaria therapy

Malaria afflicts 300 million people worldwide, with over a million deaths every year. With no immediate prospect of a vaccine against the disease, drugs are the only choice to treat it. Unfortunately, the parasite has become resistant to most antimalarials, restricting the option to use artemisinins (ARTs) for effective cure. With the use of ARTs as the front-line antimalarials, reports are already available on the possible resistance development to these drugs as well. Therefore, it has become necessary to use ART-based combination therapies to delay emergence of resistance. It is also necessary to discover new pharmacophores to eventually replace ART. Studies in our laboratory have shown that curcumin not only synergizes with ART as an antimalarial to kill the parasite, but is also uniquely able to prime the immune system to protect against parasite recrudescence in the animal model. The results indicate a potential for the use of ART curcumin combination against recrudescence/relapse in falciparum and vivax malaria. In addition, studies have also suggested the use of curcumin as an adjunct therapy against cerebral malaria. In this review we have attempted to highlight these aspects as well as the studies directed to discover new pharmacophores as potential replacements for ART.

Estimating the Hausdorff-Besicovitch dimension of boundary of basin of attraction in helicopter trim

Helicopter trim involves solution of nonlinear force equilibrium equations. As in many nonlinear dynamic systems, helicopter trim problem can show chaotic behavior. This chaotic behavior is found in the basin of attraction of the nonlinear trim equations which have to be solved to determine the main rotor control inputs given by the pilot. This study focuses on the boundary of the basin of attraction obtained for a set of control inputs. We analyze the boundary by considering it at different magnification levels. The magnified views reveal intricate geometries. It is also found that the basin boundary exhibits the characteristic of statistical self-similarity, which is an essential property of fractal geometries. These results led the authors to investigate the fractal dimension of the basin boundary. It is found that this dimension is indeed greater than the topological dimension. From all the observations, it is evident that the boundary of the basin of attraction for helicopter trim problem is fractal in nature. (C) 2012 Elsevier Inc. All rights reserved.

Confined fluids in a Janus pore: influence of surface asymmetry on structure and solvation forces

Density distribution, fluid structure and solvation forces for fluids confined in Janus slit-shaped pores are investigated using grand canonical Monte Carlo simulations. By varying the degree of asymmetry between the two smooth surfaces that make up the slit pores, a wide variety of adsorption situations are observed. The presence of one moderately attractive surface in the asymmetric pore is sufficient to disrupt the formation of frozen phases observed in the symmetric case. In the extreme case of asymmetry in which one wall is repulsive, the pore fluid can consist of a frozen contact layer at the attractive surface for smaller surface separations (H) or a frozen contact layer with liquid-like and gas-like regions as the pore width is increased. The superposition approximation, wherein the solvation pressure and number density in the asymmetric pores can be obtained from the results on symmetric pores, is found to be accurate for H > 4 sigma(ff), where sigma(ff) is the Lennard-Jones fluid diameter and within 10% accuracy for smaller surface separations. Our study has implications in controlling stick slip and overcoming static friction `stiction' in micro and nanofluidic devices.

A broad pore size distribution mesoporous SnO2 as anode for lithium-ion batteries

We demonstrate here that mesoporous tin dioxide (abbreviated M-SnO2) with a broad pore size distribution can be a prospective anode in lithium-ion batteries. M-SnO2 with pore size ranging between 2 and 7.5 nm was synthesized using a hydrothermal procedure involving two different surfactants of slightly different sizes, and characterized. The irreversible capacity loss that occurs during the first discharge and charge cycle is 890 mAh g(-1), which is smaller than the 1,010-mAh g(-1) loss recorded for mesoporous SnO2 (abbreviated S-SnO2) synthesized using a single surfactant. After 50 cycles, the discharge capacity of M-SnO2 (504 mAh g(-1)) is higher than that of S-SnO2 (401 mAh g(-1)) and solid nanoparticles of SnO2 (abbreviated nano-SnO2 < 4 mAh g(-1)) and nano-SnO2. Transmission electron microscopy revealed higher disorder in the pore arrangement in M-SnO2. This, in turn imparts lower stiffness to M-SnO2 (elastic modulus, E (R) a parts per thousand aEuro parts per thousand 14.5 GPa) vis-a-vis S-SnO2 (E (R) a parts per thousand aEuro parts per thousand 20.5 GPa), as obtained using the nanoindentation technique. Thus, the superior battery performance of M-SnO2 is attributed to its intrinsic material mechanical property. The fluidity of the internal microstructure of M-SnO2 resulted in a lower degree of aggregation of Sn particles compared to S-SnO2 and nano-SnO2 structural stabilization and long-term cyclability.

Multiuser detection in large-dimension multicode MIMO-CDMA systems with higher-order modulation

In this paper, we are interested in high spectral efficiency multicode CDMA systems with large number of users employing single/multiple transmit antennas and higher-order modulation. In particular, we consider a local neighborhood search based multiuser detection algorithm which offers very good performance and complexity, suited for systems with large number of users employing M-QAM/M-PSK. We apply the algorithm on the chip matched filter output vector. We demonstrate near-single user (SU) performance of the algorithm in CDMA systems with large number of users using 4-QAM/16-QAM/64-QAM/8-PSK on AWGN, frequency-flat, and frequency-selective fading channels. We further show that the algorithm performs very well in multicode multiple-input multiple-output (MIMO) CDMA systems as well, outperforming other linear detectors and interference cancelers reported in the literature for such systems. The per-symbol complexity of the search algorithm is O(K2n2tn2cM), K: number of users, nt: number of transmit antennas at each user, nc: number of spreading codes multiplexed on each transmit antenna, M: modulation alphabet size, making the algorithm attractive for multiuser detection in large-dimension multicode MIMO-CDMA systems with M-QAM.

On Selection of Search Space Dimension in Compressive Sampling Matching Pursuit

Compressive Sampling Matching Pursuit (CoSaMP) is one of the popular greedy methods in the emerging field of Compressed Sensing (CS). In addition to the appealing empirical performance, CoSaMP has also splendid theoretical guarantees for convergence. In this paper, we propose a modification in CoSaMP to adaptively choose the dimension of search space in each iteration, using a threshold based approach. Using Monte Carlo simulations, we show that this modification improves the reconstruction capability of the CoSaMP algorithm in clean as well as noisy measurement cases. From empirical observations, we also propose an optimum value for the threshold to use in applications.