Hydrogen bonding, halogen bonding and lithium bonding: an atoms in molecules and natural bond orbital perspective towards conservation of total bond order, inter- and intra-molecular bonding

One hundred complexes have been investigated exhibiting D-X center dot center dot center dot A interactions, where X = H, Cl or Li and DX is the `X bond' donor and A is the acceptor. The optimized structures of all these complexes have been used to propose a generalized `Legon-Millen rule' for the angular geometry in all these interactions. A detailed Atoms in Molecules (AIM) theoretical analysis confirms an important conclusion, known in the literature: there is a strong correlation between the electron density at the X center dot center dot center dot A bond critical point (BCP) and the interaction energy for all these interactions. In addition, we show that extrapolation of the fitted line leads to the ionic bond for Li-bonding (electrostatic) while for hydrogen and chlorine bonding, it leads to the covalent bond. Further, we observe a strong correlation between the change in electron density at the D-X BCP and that at the X center dot center dot center dot A BCP, suggesting conservation of the bond order. The correlation found between penetration and electron density at BCP can be very useful for crystal structure analysis, which relies on arbitrary van der Waals radii for estimating penetration. Various criteria proposed for shared-and closed-shell interactions based on electron density topology have been tested for H/Cl/Li bonded complexes. Finally, using the natural bond orbital (NBO) analysis it is shown that the D-X bond weakens upon X bond formation, whether it is ionic (DLi) or covalent (DH/DCl) and the respective indices such as ionicity or covalent bond order decrease. Clearly, one can think of conservation of bond order that includes ionic and covalent contributions to both D-X and X center dot center dot center dot A bonds, for not only X = H/Cl/Li investigated here but also any atom involved in intermolecular bonding.

A Perspective to Adopt Continuous Dynamic Cognition for Malicious Node Detection in Heterogeneous Networks

The current day networks use Proactive networks for adaption to the dynamic scenarios. The use of cognition technique based on the Observe, Orient, Decide and Act loop (OODA) is proposed to construct proactive networks. The network performance degradation in knowledge acquisition and malicious node presence is a problem that exists. The use of continuous time dynamic neural network is considered to achieve cognition. The variance in service rates of user nodes is used to detect malicious activity in heterogeneous networks. The improved malicious node detection rates are proved through the experimental results presented in this paper. (C) 2015 The Authors. Published by Elsevier B.V.

Graph Modification Problems: A Modern Perspective

We give an overview of recent results and techniques in parameterized algorithms for graph modification problems.

A glucose-centric perspective of hyperglycemia

Digestion of food in the intestines converts the compacted storage carbohydrates, starch and glycogen, to glucose. After each meal, a flux of glucose (>200 g) passes through the blood pool (4-6 g) in a short period of 2 h, keeping its concentration ideally in the range of 80-120 mg/100 mL. Tissue-specific glucose transporters (GLUTs) aid in the distribution of glucose to all tissues. The balance glucose after meeting the immediate energy needs is converted into glycogen and stored in liver (up to 100 g) and skeletal muscle (up to 300 g) for later use. High blood glucose gives the signal for increased release of insulin from pancreas. Insulin binds to insulin receptor on the plasma membrane and activates its autophosphorylation. This initiates the post-insulin-receptor signal cascade that accelerates synthesis of glycogen and triglyceride. Parallel control by phos-dephos and redox regulation of proteins exists for some of these steps. A major action of insulin is to inhibit gluconeogensis in the liver decreasing glucose output into blood. Cases with failed control of blood glucose have alarmingly increased since 1960 coinciding with changed life-styles and large scale food processing. Many of these turned out to be resistant to insulin, usually accompanied by dysfunctional glycogen storage. Glucose has an extended stay in blood at 8 mM and above and then indiscriminately adds on to surface protein-amino groups. Fructose in common sugar is 10-fold more active. This random glycation process interferes with the functions of many proteins (e.g., hemoglobin, eye lens proteins) and causes progressive damage to heart, kidneys, eyes and nerves. Some compounds are known to act as insulin mimics. Vanadium-peroxide complexes act at post-receptor level but are toxic. The fungus-derived 2,5-dihydroxybenzoquinone derivative is the first one known to act on the insulin receptor. The safe herbal products in use for centuries for glucose control have multiple active principles and targets. Some are effective in slowing formation of glucose in intestines by inhibiting alpha-glucosidases (e.g., salacia/saptarangi). Knowledge gained from French lilac on active guanidine group helped developing Metformin (1,1-dimethylbiguanide) one of the popular drugs in use. One strategy of keeping sugar content in diets in check is to use artificial sweeteners with no calories, no glucose or fructose and no effect on blood glucose (e.g., steviol, erythrytol). However, the three commonly used non-caloric artificial sweetener's, saccharin, sucralose and aspartame later developed glucose intolerance, the very condition they are expected to evade. Ideal way of keeping blood glucose under 6 mM and HbAlc, the glycation marker of hemoglobin, under 7% in blood is to correct the defects in signals that allow glucose flow into glycogen, still a difficult task with drugs and diets.

A Perspective on Computer Assisted Assessment Techniques for Short Free-Text Answers

Computer Assisted Assessment (CAA) has been existing for several years now. While some forms of CAA do not require sophisticated text understanding (e.g., multiple choice questions), there are also student answers that consist of free text and require analysis of text in the answer. Research towards the latter till date has concentrated on two main sub-tasks: (i) grading of essays, which is done mainly by checking the style, correctness of grammar, and coherence of the essay and (ii) assessment of short free-text answers. In this paper, we present a structured view of relevant research in automated assessment techniques for short free-text answers. We review papers spanning the last 15 years of research with emphasis on recent papers. Our main objectives are two folds. First we present the survey in a structured way by segregating information on dataset, problem formulation, techniques, and evaluation measures. Second we present a discussion on some of the potential future directions in this domain which we hope would be helpful for researchers.

Na2M2(SO4)(3) (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

Sodium-ion-based batteries have evolved as excellent alternatives to their lithium-ion-based counterparts due to the abundance, uniform geographical distribution and low price of Na resources. In the pursuit of sodium chemistry, recently the alluaudite framework Na2M2(SO4)(3) has been unveiled as a high-voltage sodium insertion system. In this context, the framework of density functional theory has been applied to systematically investigate the crystal structure evolution, density of states and charge transfer with sodium ions insertion, and the corresponding average redox potential, for Na2M2(SO4)(3) (M = Fe, Mn, Co and Ni). It is shown that full removal of sodium atoms from the Fe-based device is not a favorable process due to the 8% volume shrinkage. The imaginary frequencies obtained in the phonon dispersion also reflect this instability and the possible phase transition. This high volume change has not been observed in the cases of the Co- and Ni-based compounds. This is because the redox reaction assumes a different mechanism for each of the compounds investigated. For the polyanion with Fe, the removal of sodium ions induces a charge reorganization at the Fe centers. For the Mn case, the redox process induces a charge reorganization of the Mn centers with a small participation of the oxygen atoms. The Co and Ni compounds present a distinct trend with the redox reaction occurring with a strong participation of the oxygen sublattice, resulting in a very small volume change upon desodiation. Moreover, the average deintercalation potential for each of the compounds has been computed. The implications of our findings have been discussed both from the scientific perspective and in terms of technological aspects.

LURR's Twenty Years and Its Perspective

Seismogenic process is a nonlinear and irreversible one, so that the response to loading of a seismogenic zone is different from the unloading one. This difference reflects quantitatively the process of an earthquake preparation. A physics-based new parameter-Load/Unload Response Ratio (LURR) was proposed to measure quantitatively the proximity to a strong earthquake and then used to be an earthquake predictor. In the present paper, a brief history of LURR is recalled; inspection of real earthquake cases, numerical simulations and laboratory studies of LURR, prediction efforts in terms of LURR, probability problem of LURR and its prospect are also expatiated.

Campylobacter jejuni colonization and transmission in broiler chickens: a modelling perspective.

Campylobacter jejuni is one of the most common causes of acute enteritis in the developed world. The consumption of contaminated poultry, where C. jejuni is believed to be a commensal organism, is a major risk factor. However, the dynamics of this colonization process in commercially reared chickens is still poorly understood. Quantification of these dynamics of infection at an individual level is vital to understand transmission within populations and formulate new control strategies. There are multiple potential routes of introduction of C. jejuni into a commercial flock. Introduction is followed by a rapid increase in environmental levels of C. jejuni and the level of colonization of individual broilers. Recent experimental and epidemiological evidence suggest that the celerity of this process could be masking a complex pattern of colonization and extinction of bacterial strains within individual hosts. Despite the rapidity of colonization, experimental transmission studies exhibit a highly variable and unexplained delay time in the initial stages of the process. We review past models of transmission of C. jejuni in broilers and consider simple modifications, motivated by the plausible biological mechanisms of clearance and latency, which could account for this delay. We show how simple mathematical models can be used to guide the focus of experimental studies by providing testable predictions based on our hypotheses. We conclude by suggesting that competition experiments could be used to further understand the dynamics and mechanisms underlying the colonization process. The population models for such competition processes have been extensively studied in other ecological and evolutionary contexts. However, C. jejuni can potentially adapt phenotypically through phase variation in gene expression, leading to unification of ecological and evolutionary time-scales. For a theoretician, the colonization dynamics of C. jejuni offer an experimental system to explore these 'phylodynamics', the synthesis of population dynamics and evolutionary biology.

A theoretical perspective of the Telepinu Myth : archetypes and initiation rites in historical contexts

Abstract: Research on the Telepinu Myth (CTH 324) has shown that it is an inexhaustibly rich document and that therefore the different, and sometimes conflicting, lines of analysis need to be pursued further. In the light of the symbolic evidence presented by this mythological tradition, we propose to focus on the privileged position granted to spatial symbols and to hypothesize the function this Myth served in specific contexts of the Hittite history, characterized by the increase and reduction of lands under Hittite jurisdiction. In this regard, we propose to evaluate the symbolic function that the Telepinu Myth displayed in order to rebuild the sacred space of the territories governed by the Hittites, when they were undergoing changes brought about by increased political and military contact with neighboring societies.

La credibilidad de la obra de Lucas (Evangelio- Hechos) en el contexto de la historiografía helenística

Resumen: La presente colaboración pretende valorar la ‘historicidad’ de los textos del Nuevo Testamento, de aquellos que tradicionalmente se ha considerado que presentan una ‘envoltura’ ambiental más fidedigna. Tal tarea no puede llevarse a cabo sin un previo discernimiento de las diferencias que sus distintos textos presentan, sin explicar los ambientes distintos en los que cada tradición se forjo, ni la intencionalidad de los distintos géneros a los que se recurrió. La obra de Lucas, constituida por la suma del tercer evangelio sinóptico y de los llamados Hechos de los apóstoles, presenta la percepción más evidentemente diacrónica, desde el nacimiento de Jesús hasta la instalación del cristianismo en Roma, y suma casi un tercio del texto neotestamentario, bastante más si tenemos en cuenta que para su comprensión es necesario el cotejo con los otros evangelios sinópticos y con las cartas paulinas. La perspectiva desde la cual se enfrenta este estudio es la del historiador, no la de la exégesis, la obra de Lucas se analiza como si se tratase de un texto más de la tradición helenística. Un texto que ha de responder, por lo tanto, a unos cánones literarios comprensibles a sus hipotéticos lectores, un texto construido en los años de máximo esplendor del Imperio romano, muy probablemente a finales del siglo I, en un contexto geográfico y cultural de momento impreciso pero que ha de tener en cuenta los problemas palestinos posteriores a la guerra judía de los años 67-70 y el entorno de pugna religiosa y creatividad teológica que, necesariamente, habría de caracterizar a una religión nueva, aún en proceso de formación y que estaba perfilando y perfeccionando sus definitivas señas de identidad. En este sentido se ha de valorar la personalidad del autor y su nivel de compromiso con el grupo religioso del cual pretende presentar una semblanza; por supuesto, es necesario descifrar la intencionalidad del texto, mediatizada por el género y por el público al cual pretende llegar. Debemos insertar la información particular que Lucas-Hechos aporta dentro de un contexto y, cuando sea posible, corroborar su información recurriendo a otras fuentes contemporáneas. A partir de ese proceso podremos concluir si la información aportada es verídica o no, si tal nivel de precisión es imposible podremos al menos pronunciarnos sobre si es creíble o si, por el contrario, es un mero artificio.

El norte de África en los milagros de Guadalupe

Resumen: ¿Cómo se describe y, por lo tanto, cómo se percibe el paisaje natural en ámbitos en permanente tensión y confrontación? ¿Cómo hacer referencia a una realidad geográfica conocida y temida a la vez? Para responder a estas cuestiones recurriré a Los Milagros de Guadalupe conservados en el Archivo del Real Monasterio de Guadalupe (Cáceres, España), milagros que me permitirán profundizar una línea de análisis escasamente desarrollada, como es la del lugar dedicado a los conocimientos geográficos. Estos conocimientos resultan ser muy valiosos, dado que otorgan veracidad al relato guadalupano a la vez que ofrecen caracterizaciones que, además de edificantes desde una perspectiva moral y religiosa, resultan útiles desde un punta de vista práctico al indicar distancias, profundidades de ríos y arroyos, animales a los que temer, etc.