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Simple System (simple + system)
Selected AbstractsSol,Gel Synthesis of PZT,Glass Nanocomposites Using a Simple System and CharacterizationINTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY, Issue 5 2006V. Kumar A simple inorganic system has been developed for the sol,gel synthesis of piezoelectric PZT,glass nanocomposites. Nanocrystalline PZT are nucleated from the amorphous xerogel through controlled heat treatment at 600°C. The formation of the crystalline phase, particle size, morphology, kinetics, and mechanism of crystallization of PZT in the glass matrix have been studied using X-ray diffraction, scanning electron microscopy, and differential thermal analysis. The piezoelectric characteristics of the PZT,glass compositions have been determined, and are correlated with the microstructure and the crystalline phase of PZT. [source] Surprises in a ,Simple' System: 2,4-Diaminobenzenesulfonic AcidHELVETICA CHIMICA ACTA, Issue 9 2003Janice The search for the polymorphic forms of 2,4-diaminobenzenesulfonic acid (DBSA), known to exist since 1880, has revealed a surprisingly rich solid-state system for such a simple molecule. A monohydrate, a dimoiric hydrate, an anhydrate and two polymorphic forms of the hydrochloride of this material have thus far been prepared. Their characterization by microscopic and thermal methods, FT-IR spectroscopy, and single-crystal structure determination are described. [source] A pedagogical Web service-based interactive learning environment for a digital filter design course: An evolutionary approachCOMPUTER APPLICATIONS IN ENGINEERING EDUCATION, Issue 3 2010Wen-Hsiung Wu Abstract The course of digital filter design in electronic/electrical engineering involves complicated mathematical equations and dynamic waveform variations. It is a consensus among educators that using simulation tools assist in improving students' learning experiences. Previous studies on system simulation seemed to lack an appropriate approach to design such a course. Few emphasized the design of an interactive learning environment by using an evolutionary approach. This study integrated the design concept of an evolutionary approach and Web service-based technology into a simulation system entitled Pedagogical Web Service-Based Interactive Learning Environment (PEWSILE) was introduced. The PEWSILE system contained two interactive learning environments,a simple system and an advanced system. It offered a total of six pedagogical Web services. The simple interactive learning environment included text/color-based services, and text/color/diagram-based services. The advanced interactive learning environment included batch-based, interval change-based, comparison-based, and scroll bar-based services. The study also assessed the students' performance in six pedagogical Web services covering interaction and overall use, usefulness, and intention to use through a questionnaire survey and subsequent interviews. Three significant findings were reported. For example, in the advanced interactive learning environment, the designs of interval change-based and comparison-based services make it easier to observe differences in the outcome of parameter change, while batch-based services lacks the element of waveform comparison. In sum, the findings in this study provide helpful implications in designing engineering educational software. © 2010 Wiley Periodicals, Inc. Comput Appl Eng Educ 18: 423,433, 2010; View this article online at wileyonlinelibrary.com; DOI 10.1002/cae.20163 [source] Bridging the language gap in scientific computing: the Chasm approachCONCURRENCY AND COMPUTATION: PRACTICE & EXPERIENCE, Issue 2 2006C. E. Rasmussen Abstract Chasm is a toolkit providing seamless language interoperability between Fortran 95 and C++. Language interoperability is important to scientific programmers because scientific applications are predominantly written in Fortran, while software tools are mostly written in C++. Two design features differentiate Chasm from other related tools. First, we avoid the common-denominator type systems and programming models found in most Interface Definition Language (IDL)-based interoperability systems. Chasm uses the intermediate representation generated by a compiler front-end for each supported language as its source of interface information instead of an IDL. Second, bridging code is generated for each pairwise language binding, removing the need for a common intermediate data representation and multiple levels of indirection between the caller and callee. These features make Chasm a simple system that performs well, requires minimal user intervention and, in most instances, bridging code generation can be performed automatically. Chasm is also easily extensible and highly portable. Copyright © 2005 John Wiley & Sons, Ltd. [source] System Complexity As a Measure of Safe Capacity for the Emergency DepartmentACADEMIC EMERGENCY MEDICINE, Issue 11 2006Daniel J. France PhD Objectives System complexity is introduced as a new measure of system state for the emergency department (ED). In its original form, the measure quantifies the uncertainty of demands on system resources. For application in the ED, the measure is being modified to quantify both workload and uncertainty to produce a single integrated measure of system state. Methods Complexity is quantified using an information-theoretic or entropic approach developed in manufacturing and operations research. In its original form, complexity is calculated on the basis of four system parameters: 1) the number of resources (clinicians and processing entities such as radiology and laboratory systems), 2) the number of possible work states for each resource, 3) the probability that a resource is in a particular work state, and 4) the probability of queue changes (i.e., where a queue is defined by the number of patients or patient orders being managed by a resource) during a specified time period. Results An example is presented to demonstrate how complexity is calculated and interpreted for a simple system composed of three resources (i.e., emergency physicians) managing varying patient loads. The example shows that variation in physician work states and patient queues produces different scores of complexity for each physician. It also illustrates how complexity and workload differ. Conclusions System complexity is a viable and technically feasible measurement for monitoring and managing surge capacity in the ED. [source] Death and survival of heterozygous Lurcher Purkinje cells In vitroDEVELOPMENTAL NEUROBIOLOGY, Issue 8 2009Hadi S. Zanjani Abstract The differentiation and survival of heterozygous Lurcher (+/Lc) Purkinje cells in vitro was examined as a model system for studying how chronic ionic stress affects neuronal differentiation and survival. The Lurcher mutation in the ,2 glutamate receptor (GluR,2) converts an orphan receptor into a membrane channel that constitutively passes an inward cation current. In the GluR,2+/Lc mutant, Purkinje cell dendritic differentiation is disrupted and the cells degenerate following the first week of postnatal development. To determine if the GluR,2+/Lc Purkinje cell phenotype is recapitulated in vitro, +/+, and +/Lc Purkinje cells from postnatal Day 0 pups were grown in either isolated cell or cerebellar slice cultures. GluR,2+/+ and GluR,2+/Lc Purkinje cells appeared to develop normally through the first 7 days in vitro (DIV), but by 11 DIV GluR,2+/Lc Purkinje cells exhibited a significantly higher cation leak current. By 14 DIV, GluR,2+/Lc Purkinje cell dendrites were stunted and the number of surviving GluR,2+/Lc Purkinje cells was reduced by 75% compared to controls. However, treatment of +/Lc cerebellar cultures with 1-naphthyl acetyl spermine increased +/Lc Purkinje cell survival to wild type levels. These results support the conclusion that the Lurcher mutation in GluR,2 induces cell autonomous defects in differentiation and survival. The establishment of a tissue culture system for studying cell injury and death mechanisms in a relatively simple system like GluR,2+/Lc Purkinje cells will provide a valuable model for studying how the induction of a chronic inward cation current in a single cell type affects neuronal differentiation and survival. © 2009 Wiley Periodicals, Inc. Develop Neurobiol, 2009 [source] Symplectic molecular dynamics integration using normal mode analysisINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 1 2001anka Jane Abstract The split integration symplectic method (SISM) for molecular dynamics (MD) integration using normal mode analysis based on a factorization of the Liouville propagator is presented. This approach is quite distinct from others that use fractional-step methods, owing to the analytical treatment of high-frequency motions. The method involves splitting the total Hamiltonian of the system into a harmonic part and the remaining part. Then the Hamilton equations are solved using a second-order generalized leapfrog integration scheme in which the purely harmonic Hamiltonian (which represents the main contribution of the chemical bonds and angles) is treated analytically, i.e., independent of the step size of integration, by a normal mode analysis that is carried out only once, at the beginning of calculation. The whole integration step combines analytical evolution of the harmonic part of the Hamiltonian with a correction arising from the remaining part. The proposed algorithm requires only one force evaluation per integration step. The algorithm was tested on a simple system of linear chain molecules. Results demonstrate the method makes possible the integration of the MD equations over larger time steps without loss of stability while being economical in computer time. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 84: 2,12, 2001 [source] Sophistication in Risk Management, Bank Equity, and Stability,INTERNATIONAL REVIEW OF FINANCE, Issue 1 2010HANS GERSBACH ABSTRACT We investigate the question of whether sophistication in risk management fosters banking stability. We compare a simple banking system that uses an average rating with a sophisticated banking system in which banks are able to assess the default risk of entrepreneurs individually. Both banking systems compete for deposits, loans, and bank equity. While a sophisticated system rewards entrepreneurs with low default risks with low loan interest rates, a simple system acquires more bank equity and finances more entrepreneurs. Expected repayments in a simple system are always higher and its default risk may be lower. As an economy with a sophisticated banking system invests its funds more efficiently, there is a trade-off between efficiency and stability of a banking system. [source] Food limitation explains most clutch size variation in the Nazca boobyJOURNAL OF ANIMAL ECOLOGY, Issue 4 2001L. D. Clifford Summary 1,Natural selection is expected to optimize clutch size, but intrapopulation variation is maintained in many bird species. The Nazca booby provides a simple system in which to investigate clutch size evolution because clutch size and brood size are decoupled due to obligate siblicide. The indirect effect of brood size on clutch size evolution can therefore be eliminated. 2,In Nazca boobies, second eggs provide insurance against the failure of the first egg or early death of the first hatchling, but approximately half of all females lay only one egg. We tested the hypothesis that one-egg clutches result from food limitation by providing female Nazca boobies with supplemental food. 3,A higher proportion of supplemented females produced two-egg clutches than did control females. Supplemented females produced larger second-laid eggs than did control females, but not first-laid eggs. Laying date and laying interval were not affected. 4,Comparisons of clutch size and egg volume between years indicated that the supplemental feeding experiment was not conducted in a year with a poor natural food supply. Thus supplemented females produced larger clutch sizes despite apparently normal natural food levels. 5,This experiment nearly completes our understanding of clutch size variation in the Nazca booby, and indicates that food limitation and the costs of egg-laying should be considered carefully in studies of clutch size evolution. [source] A simple system for biofilm potential monitoring in drinking waterJOURNAL OF BASIC MICROBIOLOGY, Issue 1 2006Eric Delahaye Dr. SAGEP-EAU DE PARIS produces drinking water for the city of Paris (France). In order to supply a high quality water, one of the main SAGEP's concerns is to monitor the Biofilm Formation Potentials of the produced drinking waters. Biofilm incubators were installed at the outlet of three Water Treatment Plants (WTP). These incubators allowed biofilm formation and quantification in terms of Fixed Total Organic Carbon (FTOC), fixed culturable bacteria (HPC-R2A) and fixed total bacteria. During this study, quantitative differences appeared between the biofilms formed at the outlet of the three WTPs, leading to different classifications of the Biofilm Formation Potentials of the three produced waters, depending on the used parameter for biofilms quantification. This observation underlined the necessity of a multi-parametric approach for the study of biofilms. More generally, our results validated the use of these sturdy stainless steel incubators, highly adapted to industrial field conditions, for the monitoring of Biofilm Formation Potentials in drinking water networks. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Heat conduction in granular materialsAICHE JOURNAL, Issue 5 2001Watson L. Vargas Heat transfer in particulate systems is important to a vast array of industries, yet is poorly understood even in the simplest case,conduction through the solid phase. This is due in part to the stress and contact heterogeneities inherent to these systems. Heat conduction in a packet bed of cylinders is investigated both experimentally and computationally. A novel model is developed based on the Discrete Element Method, which not only sheds light on fundamental issues in heat conduction in particles, but also provides a valuable test bed for existing theories. By explicitly modeling individual particles within the bulk material, bed heterogeneities are directly included, and dynamic temperature distributions are obtained at the particle level. Comparison with experiments shows that this model yields a quantitatively accurate temperature field without the need for adjustable parameters or detailed microstructural information. This simple system may also provide insight into such phenomena as reactor hot spot formation and spontaneous combustion of bulk reactive materials. [source] Lower limb replantations: Indications and a new scoring systemMICROSURGERY, Issue 5 2002Bruno Battiston M.D. The need for reconstruction of lower limb amputations is increasing, due to high-energy trauma in road accidents and work-related injuries. The indication for lower limb replantation is still controversial. Compared with upper limb replantations, indications are more select due to the frequent complications in lower limb salvage procedures, such as severe general complications or local complications such as necrosis, infections, nonunions, the need for secondary lengthening, or other reconstructive procedures. The satisfactory results given by artificial prosthesis, such as quicker recovery time and fewer secondary procedures, also contribute to the higher degree of selection for lower limb replantation candidates. Since 1993, we have replanted 14 amputations of the lower limb in 12 patients, including 2 bilateral cases. Although survival of the replanted segment was obtained in all patients, 5 cases were subsequently amputated for severe secondary complications. Of the remaining 9 cases, evaluated by means of Chen criteria, 7 had good results (3 Chen I and 4 Chen II), 1 sufficient (Chen III), and 1 poor (Chen IV). The best results were obtained in young patients. Our experience led us to examine the necessity for careful, objective patient selection. We developed a score evaluation system by modifying the international classifying method for severe limb traumas (mangled extremity severity score, or MESS system). This relatively simple system, based on the retrospective study of our cases, considers several parameters (patient's age, general conditions, level and type of lesion, time of injury, and associated lesions), giving each one a score. The total score gives the indication for replantation, predicts the functional outcome, and facilitates decision-making. © 2002 Wiley Liss, Inc. MICROSURGERY 22:187,192 2002 [source] A novel audit model for assessing quality in non-regulated researchQUALITY ASSURANCE JOURNAL, Issue 2 2009S. G. Volsen Abstract The need for Quality standards in non-regulated research is a matter of considerable current debate. Whilst a number of such guidelines have been developed over recent years, their successful implementation remains a challenge to all. In order to assess whether research standards are indeed improving on the bench following the instigation of such a quality system, a question posed by both senior management and scientists alike, an independent compliance programme is required. However, given the lack of predicate rules, naivety to audit process and general sensitivity to external scrutiny within the scientific ranks, then work in this ,Grey Area' generates high exposure for the conventional GLP, GCP or GMP auditor. We have developed, tried, and tested a highly effective, novel audit model for assessing the quality of non-regulated research. This simple system can be applied successfully irrespective of scientific discipline or field. Whilst common principles will always apply during any quality system audit, the refinements and idiosyncrasies we describe here will, as we have found, help underpin success. Our intentional assumption is that this is a first time endeavour for the quality professional. Copyright © 2009 John Wiley & Sons, Ltd. [source] Crystallization and preliminary X-ray diffraction studies of mutants of B1 IgG-binding domain of protein L from Peptostreptococcus magnusACTA CRYSTALLOGRAPHICA SECTION D, Issue 4 2000Keyji Johnsen The small 62-residue IgG-binding domain B1 of protein L from Peptostreptococcus magnus (Ppl-B1) has proven to be a simple system for the study of the thermodynamics and kinetics of protein folding. X-ray diffraction studies have been initiated in order to determine how the thermostability, folding and unfolding rates of a series of point mutations spanning Ppl-B1 correlate with the high-resolution structures. To this end, a tryptophan-containing variant of Ppl-B1 (herein known as wild type) and two mutants, Lys61Ala and Val49Ala, have been crystallized. Full data sets have been collected for the wild type and the Lys61Ala and Val49Ala mutants to resolutions of 1.7, 2.3 and 1.8,Å, respectively. Interestingly, all three crystallize using different precipitants and in different space groups. This may be a consequence of the relatively large effects of single-site mutations on surface-charge distribution or structural conformation, which might affect crystal contact sites. [source] Affinity-enhanced protein partitioning in decyl ,- D -glucopyranoside two-phase aqueous micellar systemsBIOTECHNOLOGY & BIOENGINEERING, Issue 4 2005Henry Lam Abstract Liquid,liquid extraction in two-phase aqueous complex-fluid systems has been proposed as a scalable, versatile, and cost-effective purification method for the downstream processing of biotechnological products. In the case of two-phase aqueous micellar systems, careful choices of the phase-forming surfactants or surfactant mixtures allow these systems to separate biomolecules based on size, hydrophobicity, charge, or specific affinity. In this article, we investigate the affinity-enhanced partitioning of a model affinity-tagged protein,green fluorescent protein fused to a family 9 carbohydrate-binding module (CBM9-GFP),in a two-phase aqueous micellar system generated from the nonionic surfactant n -decyl ,- D -glucopyranoside (C10G1), which acts simultaneously as the phase-former and the affinity ligand. In this simple system, CBM9-GFP was extracted preferentially into the micelle-rich phase, despite the opposing tendency of the steric, excluded-volume interactions operating between the protein and the micelles. We obtained more than a sixfold increase (from 0.47 to 3.1) in the protein partition coefficient (Kp), as compared to a control case where the affinity interactions were "turned off" by the addition of a competitive inhibitor (glucose). It was demonstrated conclusively that the observed increase in Kp can be attributed to the specific affinity between the CBM9 domain and the affinity surfactant C10G1, suggesting that the method can be generally applied to any CBM9-tagged protein. To rationalize the observed phenomenon of affinity-enhanced partitioning in two-phase aqueous micellar systems, we formulated a theoretical framework to model the protein partition coefficient. The modeling approach accounts for both the excluded-volume interactions and the affinity interactions between the protein and the surfactants, and considers the contributions from the monomeric and the micellar surfactants separately. The model was shown to be consistent with the experimental data, as well as with our current understanding of the CBM9 domain. © 2005 Wiley Periodicals, Inc. [source] A new type of migrating zone boundary in electrophoresis: 1.ELECTROPHORESIS, Issue 2 2005General description of boundary behavior based on electromigration dispersion velocity profiles Abstract Till now two principal types of electrophoretic boundaries have been recognized: a steady-state one showing self-sharpening properties and an unsteady-state one showing electromigration dispersion (EMD). In this contribution, the existence of a third (hybrid) type of electrophoretic boundary is revealed, that shows simultaneously: (i) steady-state character with self-sharpening properties in a certain part of the boundary, demarcated by a certain range of its composition; (ii) unsteady-state character with EMD in the resting part. A new theoretical approach to the study of the structure and properties of electrophoretic boundaries is presented, based on EMD velocity profiles representing the dependence of the EMD velocity on the composition in any point of the transition region across the boundary. According to this approach, the linearity or nonlinearity of the EMD velocity profile is recommended as the criterion for distinguishing the actual type of the boundary in question. It is shown that the new type of electrophoretic boundary is not an exotic case but may be observed even in simple systems as, e.g., formed by adjacent zones containing mixtures of current species such as picrate and acetate. Computer simulations are presented which confirm the theoretical conclusions and illustrate the three types of electrophoretic boundaries. [source] The evolution of mathematical immunologyIMMUNOLOGICAL REVIEWS, Issue 1 2007Yoram Louzoun Summary:, The types of mathematical models used in immunology and their scope have changed drastically in the past 10 years. Classical models were based on ordinary differential equations (ODEs), difference equations, and cellular automata. These models focused on the ,simple' dynamics obtained between a small number of reagent types (e.g. one type of receptor and one type of antigen or two T-cell populations). With the advent of high-throughput methods, genomic data, and unlimited computing power, immunological modeling shifted toward the informatics side. Many current applications of mathematical models in immunology are now focused around the concepts of high-throughput measurements and system immunology (immunomics), as well as the bioinformatics analysis of molecular immunology. The types of models have shifted from mainly ODEs of simple systems to the extensive use of Monte Carlo simulations. The transition to a more molecular and more computer-based attitude is similar to the one occurring over all the fields of complex systems analysis. An interesting additional aspect in theoretical immunology is the transition from an extreme focus on the adaptive immune system (that was considered more interesting from a theoretical point of view) to a more balanced focus taking into account the innate immune system also. We here review the origin and evolution of mathematical modeling in immunology and the contribution of such models to many important immunological concepts. [source] A comprehensive catastrophe theory for non-linear buckling of simple systems exhibiting fold and cusp catastrophesINTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, Issue 2 2002X. A. Lignos Abstract Non-linear static buckling of simple systems associated with typical discrete critical points is comprehensively presented using elementary Catastrophe Theory. Attention is focused on the Fold and Cusp Catastrophe, all local properties of which are assessed in detail. Hence, in dealing with stability problems of potential systems there is no need to seek any of these properties since all of these are known a priori. Then, one has only to classify, after reduction, the total potential energy of a system into one of the universal unfoldings of the above types of catastrophe. Two illustrative numerical examples show the methodology of the proposed technique. Copyright © 2002 John Wiley & Sons, Ltd. [source] From quantum chemistry and the classical theory of polar liquids to continuum approximations in molecular mechanics calculations,INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 5 2005Sergio A. Hassan Abstract Biological macromolecules and other polymers belong to the class of mesoscopic systems, with characteristic length scale of the order of a nanometer. Although microscopic models would be the preferred choice in theoretical calculations, their use in computer simulations becomes prohibitive for large systems or long simulation times. On the other hand, the use of purely macroscopic models in the mesoscopic domain may introduce artifacts, with effects that are difficult to assess and that may compromise the reliability of the calculations. Here is proposed an approach with the aim of minimizing the empirical nature of continuum approximations of solvent effects within the scope of molecular mechanics (MM) approximations in mesoscopic systems. Using quantum chemical methods, the potential generated by the molecular electron density is first decomposed in a multicenter-multipole expansion around predetermined centers. The monopole and dipole terms of the expansion at each site create electric fields that polarize the surrounding aqueous medium whose dielectric properties can be described by the classical theory of polar liquids. Debye's theory allows a derivation of the dielectric profiles created around isolated point charges and dipoles that can incorporate Onsager reaction field corrections. A superposition of screened Coulomb potentials obtained from this theory makes possible a simple derivation of a formal expression for the total electrostatic energy and the polar component of the solvation energy of the system. A discussion is presented on the physical meaning of the model parameters, their transferability, and their convergence to calculable quantities in the limit of simple systems. The performance of this continuum approximation in computer calculations of amino acids in the context of an atomistic force field is discussed. Applications of a continuum model based on screened Coulomb potentials in multinanosecond simulations of peptides and proteins are briefly reviewed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [source] A Density Functional Study of Ethylene Insertion into the M-methyl (M = Ti, Zr) Bond for Different Catalysts, with a QM/MM Model for the Counterion, B(C6F5)3CH3,ISRAEL JOURNAL OF CHEMISTRY, Issue 4 2002Kumar Vanka Single site homogeneous catalysts have been studied extensively in recent years as alternatives to traditional heterogeneous catalysts. The current theoretical study uses density functional theory to study the insertion process of the ethylene monomer into the titanium-carbon chain for contact ion-pair systems of the type [L1L2TiCH3 -,-CH3 -B(C6F5)3], where L1, L2, are Cp, NPH3, and other ligands. Different modes of approach cis and trans to the ,-CH3 bridge were considered. The counterion, B(C6F5)3CH3,, was modeled by QM/MM methods. The value of ,Htot,the total barrier to insertion,was found to be positive (in the range of 4,15 kcal/mol). The ability of the ancillary ligands, L1 and L2, to stabilize the ion-pair was found to be an important factor in determining the value of ,Htot. On replacing the titanium metal center with zirconium, the ,Htot values were found to be lowered (in the range of 2,9 kcal/mol), indicating that they would be better catalysts than their titanium analogues. The size of the ligands L1 and L2 was increased by replacing hydrogens in the ligands with tertiary butyl groups. The value of ,Htot was found to increase (in the range of 10,28 kcal/mol) in contrast to the simple systems, for both the cis and trans cases of approach, with the cis mode of approach giving lower values of ,Htot. Solvent effects were incorporated with cyclohexane (, = 2.023) as the solvent, and were found to have a minor influence, ±(0.5,1.5) kcal/mol) on the insertion barrier for all the cases studied. [source] Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods,,JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 10 2008Vladimir Hnizdo Abstract Changes in the configurational entropies of molecules make important contributions to the free energies of reaction for processes such as protein-folding, noncovalent association, and conformational change. However, obtaining entropy from molecular simulations represents a long-standing computational challenge. Here, two recently introduced approaches, the nearest-neighbor (NN) method and the mutual-information expansion (MIE), are combined to furnish an efficient and accurate method of extracting the configurational entropy from a molecular simulation to a given order of correlations among the internal degrees of freedom. The resulting method takes advantage of the strengths of each approach. The NN method is entirely nonparametric (i.e., it makes no assumptions about the underlying probability distribution), its estimates are asymptotically unbiased and consistent, and it makes optimum use of a limited number of available data samples. The MIE, a systematic expansion of entropy in mutual information terms of increasing order, provides a well-characterized approximation for lowering the dimensionality of the numerical problem of calculating the entropy of a high-dimensional system. The combination of these two methods enables obtaining well-converged estimations of the configurational entropy that capture many-body correlations of higher order than is possible with the simple histogramming that was used in the MIE method originally. The combined method is tested here on two simple systems: an idealized system represented by an analytical distribution of six circular variables, where the full joint entropy and all the MIE terms are exactly known, and the R,S stereoisomer of tartaric acid, a molecule with seven internal-rotation degrees of freedom for which the full entropy of internal rotation has been already estimated by the NN method. For these two systems, all the expansion terms of the full MIE of the entropy are estimated by the NN method and, for comparison, the MIE approximations up to third order are also estimated by simple histogramming. The results indicate that the truncation of the MIE at the two-body level can be an accurate, computationally nondemanding approximation to the configurational entropy of anharmonic internal degrees of freedom. If needed, higher-order correlations can be estimated reliably by the NN method without excessive demands on the molecular-simulation sample size and computing time. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008 [source] Building cavities in a fluid of spherical or rod-like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum modelJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 11 2005Caterina Benzi Abstract A general formalism for the calculation of cavitation energies in the framework of the scaled particle theory has been implemented in the Polarizable Continuum Model (PCM), contributing to the nonelectrostatic part of the molecular free energy in solution. The solute cavity and the solvent molecules are described as hard spherocylinders, whose radius and length are related to the actual molecular shape, while the solvent density is estimated from experimental data, or from the solvent molecular volume, suitably scaled. The present model can describe isotropic solutions of spherical and rod-like molecules in spherical or rod-like solvents, and also anisotropic solutions in which the solvent molecules are oriented in space: in this case, the cavitation energy also depends on the relative orientation of solute and solvent molecules. Test calculations have been performed on simple systems to evaluate the accuracy of the present approach, in comparison with other methods and with the available experimental estimates of the cavitation energy, giving encouraging results. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1096,1105, 2005 [source] Notes on ferromagnetic p -spin and REMMATHEMATICAL METHODS IN THE APPLIED SCIENCES, Issue 7 2009Adriano Barra Abstract In this paper we apply some of the recent mathematical techniques (mainly based on interpolation) developed in the spin glass theory to the ferromagnetic p -spin model. We introduce two Hamiltonians and derive their thermodynamics. This is a second step toward an alternative and rigorous formulation of the statistical mechanics of simple systems on lattice. A first step has been performed in J. Stat. Phys. (2007; arXiv:0712.1344) where the techniques have been tested on the two-body Ising model. For completeness the adaptation of the well-known random energy model to the context of the ferromagnetism is presented. At the end a discussion on the extension of these techniques to Gaussian-disordered p -spin models is also briefly outlined. Copyright © 2008 John Wiley & Sons, Ltd. [source] Stellar populations of seven early-type dwarf galaxies and their nuclei,ASTRONOMISCHE NACHRICHTEN, Issue 9-10 2009S. Paudel Abstract Dwarf galaxies are the numerically dominating population in the dense regions of the universe. Although they seem to be simple systems at first view, the stellar populations of dwarf elliptical galaxies (dEs) might be fairly complex. Nucleated dEs are of particular interest, since a number of objects exhibit different stellar populations in their nuclei and host galaxy. We present stellar population parameters obtained from integrated optical spectra using a Lick index analysis of seven nucleated dwarf elliptical galaxies and their nuclei. After subtracting the scaled galaxy spectra from the nucleus spectra, we compared them with one another and explore their stellar populations. As a preliminary result, we find that the luminosity weighted ages of the nuclei slightly lower than those of galaxies, however, we do not see any significant difference in metallicity of the host galaxies and their nuclei (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Controllable Synthesis of Nickel Hydroxide and Porous Nickel Oxide Nanostructures with Different MorphologiesCHEMISTRY - A EUROPEAN JOURNAL, Issue 16 2008Lihong Dong Dr. Abstract ,-Ni(OH)2 nanobelts, nanowires, short nanowires, and ,-Ni(OH)2 nanoplates have been successfully prepared in high yields and purities by a convenient hydrothermal method under mild conditions from very simple systems composed only of NaOH, NiSO4, and water. It has been found that the ratio of NaOH to NiSO4 not only affects the morphology of the Ni(OH)2 nanostructures, but also determines whether the product is of the ,- or ,-crystal phase. A notable finding is that porous NiO nanobelts were produced after exposure of the Ni(OH)2 products to an electron beam for several minutes during transmission electron microscopy (TEM) observations. Another unusual feature is that rectangular nanoplates with many gaps were obtained. Furthermore, porous NiO nanobelts, nanowires, and nanoplates could also be obtained by annealing the as-prepared Ni(OH)2 products. A sequence of dissolution, recrystallization, and oriented attachment-assisted self-assembly of nanowires into nanobelts is proposed as a plausible mechanistic interpretation for the formation of the observed structures. The method presented here possesses several advantages, including high yields, high purities, low cost, and environmental benignity. It might feasibly be scaled-up for industrial mass production. [source] | |||||||||||||||||||||||||