DMT-optimal, Low ML-Complexity STBC-Schemes for Asymmetric MIMO Systems

For an n(t) transmit, nr receive antenna (n(t) x n(r)) MIMO system with quasi- static Rayleigh fading, it was shown by Elia et al. that space-time block code-schemes (STBC-schemes) which have the non-vanishing determinant (NVD) property and are based on minimal-delay STBCs (STBC block length equals n(t)) with a symbol rate of n(t) complex symbols per channel use (rate-n(t) STBC) are diversity-multiplexing gain tradeoff (DMT)-optimal for arbitrary values of n(r). Further, explicit linear STBC-schemes (LSTBC-schemes) with the NVD property were also constructed. However, for asymmetric MIMO systems (where n(r) < n(t)), with the exception of the Alamouti code-scheme for the 2 x 1 system and rate-1, diagonal STBC-schemes with NVD for an nt x 1 system, no known minimal-delay, rate-n(r) LSTBC-scheme has been shown to be DMT-optimal. In this paper, we first obtain an enhanced sufficient criterion for an STBC-scheme to be DMT optimal and using this result, we show that for certain asymmetric MIMO systems, many well-known LSTBC-schemes which have low ML-decoding complexity are DMT-optimal, a fact that was unknown hitherto.

Single nucleotide polymorphisms in genes that are common targets of luteotropin and luteolysin in primate corpus luteum: Computational exploration

Luteal insufficiency affects fertility and hence study of mechanisms that regulate corpus luteum (CL) function is of prime importance to overcome infertility problems. Exploration of human genome sequence has helped to study the frequency of single nucleotide polymorphisms (SNPs). Clinical benefits of screening SNPs in infertility are being recognized well in recent times. Examining SNPs in genes associated with maintenance and regression of CL may help to understand unexplained luteal insufficiency and related infertility. Publicly available microarray gene expression databases reveal the global gene expression patterns in primate CL during the different functional state. We intend to explore computationally the deleterious SNPs of human genes reported to be common targets of luteolysin and luteotropin in primate CL Different computational algorithms were used to dissect out the functional significance of SNPs in the luteinizing hormone sensitive genes. The results raise the possibility that screening for SNPs might be integrated to evaluate luteal insufficiency associated with human female infertility for future studies. (C) 2012 Elsevier B.V. All rights reserved,

Computational tools for mechanistic discrimination in the reductive and metathesis coupling reactions mediated by titanium(IV) isopropoxide

A theoretical study has been carried out at the B3LYP/LANL2DZ level to compare the reactivity of phenyl isocyanate and phenyl isothiocyanate towards titanium(IV) alkoxides. Isocyanates are shown to favour both mono insertion and double insertion reactions. Double insertion in a head-to-tail fashion is shown to be more exothermic than double insertion in a head-to-head fashion. The head-to-head double insertion leads to the metathesis product, a carbodiimide, after the extrusion of carbon dioxide. In the case of phenyl isothiocyanate, calculations favour the formation of only mono insertion products. Formation of a double insertion product is highly unfavourable. Further, these studies indicate that the reverse reaction involving the metathesis of N,N-'-diphenyl carbodiimide with carbon dioxide is likely to proceed more efficiently than the metathesis reaction with carbon disulphide. This is in excellent agreement with experimental results as metathesis with carbon disulphide fails to occur. In a second study, multilayer MM/QM calculations are carried out on intermediates generated from reduction of titanium(IV) alkoxides to investigate the effect of alkoxy bridging on the reactivity of multinuclear Ti species. Bimolecular coupling of imines initiated by Ti(III) species leads to a mixture of diastereomers and not diastereoselective coupling of the imine. However if the reaction is carried out by a trimeric biradical species, diastereoselective coupling of the imine is predicted. The presence of alkoxy bridges greatly favours the formation of the d,l (+/-) isomer, whereas the intermediate without alkoxy bridges favours the more stable meso isomer. As a bridged trimeric species, stabilized by bridging alkoxy groups, correctly explains the diastereoselective reaction, it is the most likely intermediate in the reaction.

Air oxygenation chemistry of 4-TBC catalyzed by chloro bridged dinuclear copper(II) complexes of pyrazole based tridentate ligands: synthesis, structure, magnetic and computational studies

Four dinuclear bis(mu-Cl) bridged copper(II) complexes, Cu-2(mu-Cl)(2)(L-X)(2)](ClO4)(2) (L-X = N,N-bis(3,5-dimethylpyrazole-1-yl)-methyl]benzylamine with X = H(1), OMe(2), Me(3) and Cl(4)), have been synthesized and characterized by the single crystal X-ray diffraction method. In these complexes, each copper(II) center is penta-coordinated with square-pyramidal geometry. In addition to the tridentate L-X ligand, a chloride ion occupies the last position of the square plane. This chloride ion is also bonded to the neighboring Cu(II) site in its axial position forming an SP-I dinuclear Cu(II) unit that exhibits small intramolecular ferromagnetic interactions and supported by DFT calculations. The complexes 1-3 exhibit methylmonooxygenase (pMMO) behaviour and oxidise 4-tert-butylcatechol (4-TBCH2) with molecular oxygen in MeOH or MeCN to 4-tert-butyl-benzoquinone (4-TBQ), 5-methoxy-4-tert-butyl-benzoquinone (5-MeO-4-TBQ) as the major products along with 6,6'-Bu-t-biphenyl-3,4,3',4'-tetraol and others as minor products. These are further confirmed by ESI- and FAB-mass analyses. A tentative catalytic cycle has been framed based on the mass spectral analysis of the products and DFT calculations on individual intermediates that are energetically feasible.

An Adaptive Conditional Zero-Forcing Decoder With Full-Diversity, Least Complexity and Essentially-ML Performance for STBCs

A low complexity, essentially-ML decoding technique for the Golden code and the three antenna Perfect code was introduced by Sirianunpiboon, Howard and Calderbank. Though no theoretical analysis of the decoder was given, the simulations showed that this decoding technique has almost maximum-likelihood (ML) performance. Inspired by this technique, in this paper we introduce two new low complexity decoders for Space-Time Block Codes (STBCs)-the Adaptive Conditional Zero-Forcing (ACZF) decoder and the ACZF decoder with successive interference cancellation (ACZF-SIC), which include as a special case the decoding technique of Sirianunpiboon et al. We show that both ACZF and ACZF-SIC decoders are capable of achieving full-diversity, and we give a set of sufficient conditions for an STBC to give full-diversity with these decoders. We then show that the Golden code, the three and four antenna Perfect codes, the three antenna Threaded Algebraic Space-Time code and the four antenna rate 2 code of Srinath and Rajan are all full-diversity ACZF/ACZF-SIC decodable with complexity strictly less than that of their ML decoders. Simulations show that the proposed decoding method performs identical to ML decoding for all these five codes. These STBCs along with the proposed decoding algorithm have the least decoding complexity and best error performance among all known codes for transmit antennas. We further provide a lower bound on the complexity of full-diversity ACZF/ACZF-SIC decoding. All the five codes listed above achieve this lower bound and hence are optimal in terms of minimizing the ACZF/ACZF-SIC decoding complexity. Both ACZF and ACZF-SIC decoders are amenable to sphere decoding implementation.

Perspectives on Titanium Science and Technology

The basic framework and - conceptual understanding of the metallurgy of Ti alloys is strong and this has enabled the use of titanium and its alloys in safety-critical structures such as those in aircraft and aircraft engines. Nevertheless, a focus on cost-effectiveness and the compression of product development time by effectively integrating design with manufacturing in these applications, as well as those emerging in bioengineering, has driven research in recent decades towards a greater predictive capability through the use of computational materials engineering tools. Therefore this paper focuses on the complexity and variety of fundamental phenomena in this material system with a focus on phase transformations and mechanical behaviour in order to delineate the challenges that lie ahead in achieving these goals. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Low complexity adaptation for channel shortening equalizers

Since the days of Digital Subscriber Links(DSL), Time Domain Equalizers(TEQ's) have been used to combat time dispersive channels in Multicarrier Systems. In this paper, we propose computationally inexpensive techniques to recompute TEQ weights in the presence of changes in the channel, especially over fast fading channels. The techniques use no extra information except the perturbation itself, and provide excellent approximations to the new TEQ weights. The proposed adaptation techniques are shown to perform admirably well for small changes in channels for OFDM systems.

Minimizing the complexity of fast sphere decoding of STBCs

Decoding of linear space-time block codes (STBCs) with sphere-decoding (SD) is well known. A fast-version of the SD known as fast sphere decoding (FSD) has been recently studied by Biglieri, Hong and Viterbo. Viewing a linear STBC as a vector space spanned by its defining weight matrices over the real number field, we define a quadratic form (QF), called the Hurwitz-Radon QF (HRQF), on this vector space and give a QF interpretation of the FSD complexity of a linear STBC. It is shown that the FSD complexity is only a function of the weight matrices defining the code and their ordering, and not of the channel realization (even though the equivalent channel when SD is used depends on the channel realization) or the number of receive antennas. It is also shown that the FSD complexity is completely captured into a single matrix obtained from the HRQF. Moreover, for a given set of weight matrices, an algorithm to obtain a best ordering of them leading to the least FSD complexity is presented. The well known classes of low FSD complexity codes (multi-group decodable codes, fast decodable codes and fast group decodable codes) are presented in the framework of HRQF.

Computational studies on histidine kinase protein BaeS to target multidrug-resistant Salmonella

Multidrug-resistant Salmonella serovars have been a recent concern in curing infectious diseases like typhoid. Salmonella BaeS and BaeR are the two-component system (TCS) that signal transduction proteins found to play an important role in its multidrug resistance. A canonical TCS comprises a histidine kinase (HK) and its cognate partner response regulator (RR). The general approaches for therapeutic targeting are either the catalytic ATP-binding domain or the dimerization domain HisKA (DHp) of the HK, and in some cases, the receiver or the regulatory domain of the RR proteins. Earlier efforts of identifying novel drugs targeting the signal transduction protein have not been quite successful, as it shares similar ATP-binding domain with the key house keeping gene products of the mammalian GHL family. However, targeting the dimerization domain of HisKA through which the signals are received from the RR can be a better approach. In this article, we show stepwise procedure to specifically identify the key interacting residues involved in the dimerization with the RR along with effective targeting by ligands screened from the public database. We have found a few inhibitors which target effectively the important residues for the dimerization activity. Our results suggest a plausible de novo design of better DHp domain inhibitors.

Computational interrogation of cis-regulatory elements of genes that are common targets of luteotropin and luteolysin in the primate corpus luteum

The rapid recent increase in microarray-based gene expression studies in the corpus luteum (CL) utilizing macaque models gathered increasing volume of data in publically accessible microarray expression databases. Examining gene pathways in different functional states of CL may help to understand the factors that control luteal function and hence human fertility. Co-regulation of genes in microarray experiments may imply common transcriptional regulation by sequence-specific DNA-binding transcriptional factors. We have computationally analyzed the transcription factor binding sites (TFBS) in a previously reported macaque luteal microarray gene set (n = 15) that are common targets of luteotropin (luteinizing hormone (LH) and human chorionic gonadotropin (hCG)) and luteolysin (prostaglandin (PG) F-2 alpha). This in silico approach can reveal transcriptional networks that control these important genes which are representative of the interplay between luteotropic and luteolytic factors in the control of luteal function. Our computational analyses revealed 6 matrix families whose binding sites are significantly over-represented in promoters of these genes. The roles of these factors are discussed, which might help to understand the transcriptional regulatory network in the control of luteal function. These factors might be promising experimental targets for investigation of human luteal insufficiency. (C) 2012 Elsevier B.V. All rights reserved.

A computational study of heat transfer, soot production and transport in an acetylene-air laminar diffusion flame in the field of a line vortex

The present work involves a computational study of soot formation and transport in case of a laminar acetylene diffusion flame perturbed by a co nvecting line vortex. The topology of the soot contours (as in an earlier experimental work [4]) have been investigated. More soot was produced when vortex was introduced from the air si de in comparison to a fuel side vortex. Also the soot topography was more diffused in case of the air side vortex. The computational model was found to be in good agreement with the ex perimental work [4]. The computational simulation enabled a study of the various parameters affecting soot transport. Temperatures were found to be higher in case of air side vortex as compared to a fuel side vortex. In case of the fuel side vortex, abundance of fuel in the vort ex core resulted in stoichiometrically rich combustion in the vortex core, and more discrete so ot topography. Overall soot production too was low. In case of the air side vortex abundan ce of air in the core resulted in higher temperatures and more soot yield. Statistical techniques like probability density fun ction, correlation coefficient and conditional probability function were introduced to explain the transient dependence of soot yield and transport on various parameters like temperature, a cetylene concentration.

A computational study of flame dynamics on soot production and transport for an acetylene-air laminar diffusion flame in the field of a convecting line vortex

The present work involves a computational study of soot formation and transport in case of a laminar acetylene diffusion flame perturbed by a convecting line vortex. The topology of the soot contours (as in an earlier experimental work [4]) have been investigated. More soot was produced when vortex was introduced from the air side in comparison to a fuel side vortex. Also the soot topography was more diffused in case of the air side vortex. The computational model was found to be in good agreement with the experimental work [4]. The computational simulation enabled a study of the various parameters affecting soot transport. Temperatures were found to be higher in case of air side vortex as compared to a fuel side vortex. In case of the fuel side vortex, abundance of fuel in the vort ex core resulted in stoichiometrically rich combustion in the vortex core, and more discrete soot topography. Overall soot production too was low. In case of the air side vortex abundance of air in the core resulted in higher temperatures and more soot yield. Statistical techniques like probability density function, correlation coefficient and conditional probability function were introduced to explain the transient dependence of soot yield and transport on various parameters like temperature, a cetylene concentration.

Computational representations for multi state design tasks and enumeration of mechanical device behaviour

The role of a computer emerged from modeling and analyzing concepts (ideas) to generate concepts. Research into methods for supporting conceptual design using automated synthesis had attracted much attention in the past decades. To find out how designers synthesize solution concepts for multi-state mechanical devices, ten experimental studies were conducted. Observations from these empirical studies would be used as the basis to develop knowledge involved in the multi-state design synthesis process. In this paper, we propose a computational representation for expressing the multi-state design task and for enumerating multi-state behaviors of kinematic pairs and mechanisms. This computational representation would be used to formulate computational methods for the synthesis process to develop a system for supporting design synthesis of multiple state mechanical devices by generating a comprehensive variety of solution alternatives.

The evolution of complexity in social organization-A model using dominance-subordinate behavior in two social wasp species

Dominance and subordinate behaviors are important ingredients in the social organizations of group living animals. Behavioral observations on the two eusocial species Ropalidia marginata and Ropalidia cyathiformis suggest varying complexities in their social systems. The queen of R. cyathiformis is an aggressive individual who usually holds the top position in the dominance hierarchy although she does not necessarily show the maximum number of acts of dominance, while the R. marginata queen rarely shows aggression and usually does not hold the top position in the dominance hierarchy of her colony. In R. marginata, more workers are involved in dominance-subordinate interactions as compared to R. cyathiformis. These differences are reflected in the distribution of dominance-subordinate interactions among the hierarchically ranked individuals in both the species. The percentage of dominance interactions decreases gradually with hierarchical ranks in R. marginata while in R. cyathiformis it first increases and then decreases. We use an agent-based model to investigate the underlying mechanism that could give rise to the observed patterns for both the species. The model assumes, besides some non-interacting individuals, the interaction probabilities of the agents depend on their pre-differentiated winning abilities. Our simulations show that if the queen takes up a strategy of being involved in a moderate number of dominance interactions, one could get the pattern similar to R. cyathiformis, while taking up the strategy of very low interactions by the queen could lead to the pattern of R. marginata. We infer that both the species follow a common interaction pattern, while the differences in their social organization are due to the slight changes in queen as well as worker strategies. These changes in strategies are expected to accompany the evolution of more complex societies from simpler ones.

Computational fluid dynamics simulation of open ended thermoacoustic prime mover with straight and tapered resonator

A thermoacoustic refrigerator driven by a thermoacoustic primemover is an effective way to produce durable and long lasting refrigeration due to high reliability, no exotic materials, and no moving parts. Resonator geometry is also one of the important factors that influence the performance of a thermoacoustic prime mover, namely, frequency. Computational fluid dynamics simulation of performance comparison of thermoacoustic prime mover with a straight and tapered resonator is chosen for the present study under an identical stack condition with the air as a working fluid. The frequency and pressure amplitude of oscillations obtained from simulation results were found to be more in the tapered resonator than the straight resonator. Apart from computational fluid dynamics simulation, the simulation studies have also been conducted using design environment for low-amplitude thermoacoustic energy conversion, which predicts the performance of thermoacoustic primemover comparatively well. Simulation results from computational fluid dynamics and design environment for low-amplitude thermoacoustic energy conversion were compared and found to be matching well, representing the good validity of computational fluid dynamics modeling.