Application of the Wolf method for the evaluation of Coulombic interactions to complex condensed matter systems: aluminosilicates and water

The application of the method recently proposed by Wolf et al. [J. Chem. Phys. 110, 8254 (1999)] for the evaluation of Coulombic energy in condensed state systems by spherically truncated, pairwise r–1 summation is verified for liquid water and anhydrous and hydrated aluminosilicates. Criteria for the estimation of the optimum values for the truncation radius and the damping parameter are discussed. By several examples it is verified that the new method is computationally more efficient than the traditional Ewald summations. For the considered systems the performances of the new method are good, provided that the truncation radius and the damping parameter are carefully chosen

Exact solutions to the focusing nonlinear Schrodinger equation

A method is given to construct globally analytic (in space and time) exact solutions to the focusing cubic nonlinear Schrodinger equation on the line. An explicit formula and its equivalents are presented to express such exact solutions in a compact form in terms of matrix exponentials. Such exact solutions can alternatively be written explicitly as algebraic combinations of exponential, trigonometric, and polynomial functions of the spatial and temporal coordinates.Comment: 60 pages, 18 figure

Diffusion in tight confinement: a lattice-gas cellular automaton approach. I. Structural equilibrium properties

The thermodynamic and transport properties of diffusing species in microporous materials are strongly influenced by their interactions with the confining framework, which provide the energy landscape for the transport process. The simple topology and the cellular nature of the α cages of a ZK4 zeolite suggest that it is appropriate to apply to the study of the problem of diffusion in tight confinement a time-space discrete model such as a lattice-gas cellular automaton (LGCA). In this paper we investigate the properties of an equilibrium LGCA constituted by a constant number of noninteracting identical particles, distributed among a fixed number of identical cells arranged in a three-dimensional cubic network and performing a synchronous random walk at constant temperature. Each cell of this network is characterized by a finite number of two types of adsorption sites: the exit sites available to particle transfer and the inner sites not available to such transfers. We represent the particle-framework interactions by assuming a differentiation in binding energy of the two types of sites. This leads to a strong dependence of equilibrium and transport properties on loading and temperature. The evolution rule of our LGCA model is constituted by two operations (randomization, in which the number of particles which will be able to try a jump to neighboring cells is determined, and propagation, in which the allowed jumps are performed), each one applied synchronously to all of the cells. The authors study the equilibrium distribution of states and the adsorption isotherm of the model under various conditions of loading and temperature. In connection with the differentiation in energy between exit and inner sites, the adsorption isotherm is described by a conventional Langmuir isotherm at high temperature and by a dual-site Langmuir isotherm at low temperature, while a first order diffuse phase transition takes place at very low temperature

Exact Solutions to the Sine-Gordon Equation

A systematic method is presented to provide various equivalent solution formulas for exact solutions to the sine-Gordon equation. Such solutions are analytic in the spatial variable $x$ and the temporal variable $t,$ and they are exponentially asymptotic to integer multiples of $2\pi$ as $x\to\pm\infty.$ The solution formulas are expressed explicitly in terms of a real triplet of constant matrices. The method presented is generalizable to other integrable evolution equations where the inverse scattering transform is applied via the use of a Marchenko integral equation. By expressing the kernel of that Marchenko equation as a matrix exponential in terms of the matrix triplet and by exploiting the separability of that kernel, an exact solution formula to the Marchenko equation is derived, yielding various equivalent exact solution formulas for the sine-Gordon equation.Comment: 43 page

Genome-wide study of association and interaction with maternal cytomegalovirus infection suggests new schizophrenia loci.

Genetic and environmental components as well as their interaction contribute to the risk of schizophrenia, making it highly relevant to include environmental factors in genetic studies of schizophrenia. This study comprises genome-wide association (GWA) and follow-up analyses of all individuals born in Denmark since 1981 and diagnosed with schizophrenia as well as controls from the same birth cohort. Furthermore, we present the first genome-wide interaction survey of single nucleotide polymorphisms (SNPs) and maternal cytomegalovirus (CMV) infection. The GWA analysis included 888 cases and 882 controls, and the follow-up investigation of the top GWA results was performed in independent Danish (1396 cases and 1803 controls) and German-Dutch (1169 cases, 3714 controls) samples. The SNPs most strongly associated in the single-marker analysis of the combined Danish samples were rs4757144 in ARNTL (P=3.78 × 10(-6)) and rs8057927 in CDH13 (P=1.39 × 10(-5)). Both genes have previously been linked to schizophrenia or other psychiatric disorders. The strongest associated SNP in the combined analysis, including Danish and German-Dutch samples, was rs12922317 in RUNDC2A (P=9.04 × 10(-7)). A region-based analysis summarizing independent signals in segments of 100 kb identified a new region-based genome-wide significant locus overlapping the gene ZEB1 (P=7.0 × 10(-7)). This signal was replicated in the follow-up analysis (P=2.3 × 10(-2)). Significant interaction with maternal CMV infection was found for rs7902091 (P(SNP × CMV)=7.3 × 10(-7)) in CTNNA3, a gene not previously implicated in schizophrenia, stressing the importance of including environmental factors in genetic studies

The International-Trade Network: Gravity Equations and Topological Properties

This paper begins to explore the determinants of the topological properties of the international - trade network (ITN). We fit bilateral-trade flows using a standard gravity equation to build a "residual" ITN where trade-link weights are depurated from geographical distance, size, border effects, trade agreements, and so on. We then compare the topological properties of the original and residual ITNs. We find that the residual ITN displays, unlike the original one, marked signatures of a complex system, and is characterized by a very different topological architecture. Whereas the original ITN is geographically clustered and organized around a few large-sized hubs, the residual ITN displays many small-sized but trade-oriented countries that, independently of their geographical position, either play the role of local hubs or attract large and rich countries in relatively complex trade-interaction patterns

Exploring perinatal asphyxia by metabolomics

Brain damage related to perinatal asphyxia is the second cause of neuro-disability worldwide. Its incidence was estimated in 2010 as 8.5 cases per 1000 live births worldwide, with no further recent improvement even in more industrialized countries. If so, hypoxic-ischemic encephalopathy is still an issue of global health concern. It is thought that a consistent number of cases may be avoided, and its sequelae may be preventable by a prompt and efficient physical and therapeutic treatment. The lack of early, reliable, and specific biomarkers has up to now hampered a more effective use of hypothermia, which represents the only validated therapy for this condition. The urge to unravel the biological modifications underlying perinatal asphyxia and hypoxic-ischemic encephalopathy needs new diagnostic and therapeutic tools. Metabolomics for its own features is a powerful approach that may help for the identification of specific metabolic profiles related to the pathological mechanism and foreseeable outcome. The metabolomic profiles of animal and human infants exposed to perinatal asphyxia or developing hypoxic-ischemic encephalopathy have so far been investigated by means of 1H nuclear magnetic resonance spectroscopy and mass spectrometry coupled with gas or liquid chromatography, leading to the identification of promising metabolomic signatures. In this work, an extensive review of the relevant literature was performed

On the Inverse Scattering Method for Integrable PDEs on a Star Graph

© 2015, Springer-Verlag Berlin Heidelberg. We present a framework to solve the open problem of formulating the inverse scattering method (ISM) for an integrable PDE on a star-graph. The idea is to map the problem on the graph to a matrix initial-boundary value (IBV) problem and then to extend the unified method of Fokas to such a matrix IBV problem. The nonlinear Schrödinger equation is chosen to illustrate the method. The framework unifies all previously known examples which are recovered as particular cases. The case of general Robin conditions at the vertex is discussed: the notion of linearizable initial-boundary conditions is introduced. For such conditions, the method is shown to be as efficient as the ISM on the full-line

A Fatal Case of Metastatic Pulmonary Calcification during the Puerperium

We present an unusual case of a fatal respiratory failure in a young woman developed two weeks after she gave birth at home. Circumstantial and clinical features of the case were strongly suggestive for a 'classical' septic origin of the respiratory symptoms. Autopsy, together with histopathological and immunohistochemical analyses allowed demonstrating a massive calcium redistribution consisting of an important osteolysis, especially from cranial bones and abnormal accumulation in lungs and other organs. Such physiopathology was driven by a primary hyperparathyroidism secondary to a parathyroid carcinoma as demonstrated by immunohistochemistry. This very rare case is furthermore characterised by a regular pregnancy course, ended with the birth of a healthy new-born. A complex interaction between pregnancy physiology and hyperparathyroidism might be hypothesised, determining the discrepancy between the relative long period of wellness and the tumultuous cascade occurred in the puerperium

The review of soil legacy data as a first step for the construction of a soil health monitoring system in the Mediterranean Region

In the Mediterranean region and particularly in the Near East and North Africa Mediterranean (NENA) countries, the soils and landscapes are extensively degraded, due to long-term unsustainable anthropogenic pressure and the effects of climate change. The average level of health of the soil resources is low and already inadequate to support economic development and food security targets. In the context of the sustainable management and protection of soil resources, considering the specificities of Mediterranean environmental conditions, there is an urgent need to make soil data and soil information (SDI) data understandable and usable for the purpose of monitoring soil health and assessing soil ecosystems in the region. Steps toward this aim are being taken within the PRIMA-funded SOIL4MED project, which focuses on monitoring soil health and developing information systems to promote sustainable soil management in Mediterranean region, aligning with the Global Soil Partnership aims and approaches. The project starts with a comprehensive review of legacy soil point data provided by partner countries, i.e. Italy, Lebanon, Spain, France, Tunisia, Greece, Egypt, Jordan, Turkey, and Morocco. A total of almost 9,000 soil profiles data were collected, thanks also to the contributions of some research institutes (i.e., IAO, CREA, IRD/ORSTOM). These were then subjected to detailed analysis in order to ascertain the types of survey methods employed, the different soil classification systems used and the type of data available for each country (e.g., field data, lab data). The systematic collection of data has revealed several key findings. Firstly, that legacy data are frequently old, in non-digital format and lack homogeneity in terms of soil classification systems, field and lab methods, and data formats. Secondly, that if properly processed, such data are able to provide an overview of soil characteristics and properties in the Mediterranean area. Therefore, to use these data systematically and effectively, they must be harmonized and digitized in order to develop an easily accessible and standardized database of soil information. The process of collecting, evaluating, integrating multiple types of soil legacy data, homogenizing them using a single classification system (WRB, 2022), and their subsequent inclusion in a database, provides a more robust and complete view of the evidence available about soil health in the MR. It is a key step in the selection of soil health indicators and provides useful information to define past and present soil health conditions. This collaborative effort represents a crucial preparatory step for the future realization of the Soil Atlas of the Mediterranean Region