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Selected AbstractsA Knowledge Formalization and Aggregation-Based Method for the Assessment of Dam PerformanceCOMPUTER-AIDED CIVIL AND INFRASTRUCTURE ENGINEERING, Issue 3 2010Corinne Curt The model's inputs are the whole set of available information and data: visual observations, monitoring measurements, calculated data, and documents related to design and construction processes. First, a formal grid is proposed to structure the inputs. It is composed of six fields: name, definition, scale, references as anchorage points on the scale, and spatial and temporal characteristics. Structured inputs are called indicators. Second, an indicator aggregation method is proposed that allows obtaining not only the dam performance but also the assessment of its design and construction practices. The methodology is illustrated mainly with the internal erosion mechanism through the embankment, but results concerning other failure modes are also provided. An application of the method for monitoring dams through time is given. [source] Chemical-Picture-Based Modeling of Thermodynamic Properties of Dense Multicharged-Ion Plasmas Using the Superconfiguration ApproachCONTRIBUTIONS TO PLASMA PHYSICS, Issue 10 2009P.A. Loboda Abstract Using the chemical-picture representation of plasmas as a mixture of various ions and free electrons, a consistent description of thermodynamics of dense multicharged-ion plasmas is being developed that involves the effects of Coulomb non-ideality and degeneracy of plasma electrons; contribution of the excited ion states (on the base of the superconfiguration approach) that may exist under an appropriate truncation of ion energy spectra due to plasma effects; hard-sphere-model representation of the finite-volume effects of plasma ions with the model parameters (effective ion sizes) corresponding to superconfigurations yielding the greatest contribution to partition functions. We present the calculated data for average ionization, Grüneisen coefficient, and specific heat of aluminum and iron plasmas at temperatures of 0.03,3 keV and densities 10,3 , 10,5 of their normal material densities. Calculated thermodynamic functions and shock Hugoniots are compared with other theoretical and experimental data (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca3Cr2Si3O12 Uvarovite garnetINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 2 2010L. Valenzano Abstract The IR and Raman spectra of uvarovite (Ca3Cr2Si3O12) garnet were simulated with the periodic ab initio CRYSTAL code by adopting an all-electron Gaussian-type basis set and the B3LYP Hamiltonian. The two sets of 17 F1u Transverse-Optical (TO) and Longitudinal-Optical (LO) frequencies are generated, together with their intensities. As regards the IR experimental spectrum, only five peaks are available, that are in excellent agreement with the calculated data (mean absolute difference smaller than 5.2 cm,1). The analysis of the TO-LO eigenvalue overlaps permits to establish a correspondence between LO and TO modes. The set of experimental Raman peaks is much reacher (23 out of 25) and the agreement with our calculations excellent ( smaller than 6 cm,1). Isotopic substitution is used to identify the zones of the spectrum where Cr and Ca contributions are relevant. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 [source] Tobramycin and Gentamycin elution analysis between two in situ polymerizable orthopedic compositesJOURNAL OF BIOMEDICAL MATERIALS RESEARCH, Issue 1 2003M. DiCicco Abstract This research analyzed Tobramycin and Gentamycin elution characteristics for two antibiotic-impregnated bone composites: PMMA-based Simplex P® and the novel, hybrid, bioactive, CORTOSSÔ. Experimental results were correlated with composite hydrophilicity and antibiotic phase partitioning behaviors. The phase partitioning experiment was conducted to understand antibiotic solubility in aqueous environments. By comparing experimental results with calculated data, antibiotic release behavior was predicted. Total Tobramycin elution percentages from CORTOSS and Simplex P were 12.5 and 6.4%, respectively. Total Gentamycin elution percentages from CORTOSS and Simplex P were 6.95 and 10.17%, respectively. Phase partitioning data indicate 100% of Tobramycin remains in aqueous phases, being extremely hydrophilic. This is supported by its calculated theoretical value (log P = , 7.32). Results suggest that Tobramycin elution can be attributed to composite hydrophilicity as well as its high degree of hydrophilicity. Fifteen percent of Gentamycin distributes in hydrophobic phases (log P = , 4.22). Despite a lower Gentamycin hydrophilicity, its release was affected by its complexation with polar salts in the leaching buffer, thereby increasing its elution potential, making it appreciably water soluble. CORTOSS is more hydrophilic; therefore the migration of aqueous liquids into the polymer network of CORTOSS facilitates greater antibiotic elution compared with hydrophobic Simplex P. © 2003 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater 65B: 137,149, 2003 [source] Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptideJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 6 2008Haydée Valdés Abstract Correlated ab initio calculations on large systems, such as the popular MP2 (or RI-MP2) method, suffer from the intramolecular basis set superposition error (BSSE). This error is typically manifested in molecules with folded structures, characterized by intramolecular dispersion interactions. It can dramatically affect the energy differences between various conformers as well as intramolecular stabilities, and it can even impair the accuracy of the predictions of the equilibrium molecular structures. In this study, we will present two extreme cases of intramolecular BSSE, the internal stability of [n]helicene molecules and the relative energies of various conformers of phenylalanyl-glycyl-phenylalanine tripeptide (Phe-Gly-Phe), and compare the calculated data with benchmark values (experimental or high-level theoretical data). As a practical and cheap solution to the accurate treatment of the systems with large anticipated value of intramolecular BSSE, the recently developed density functional method augmented with an empirical dispersion term (DFT-D) is proposed and shown to provide very good results in both of the above described representative cases. © 2007 Wiley Periodicals, Inc. J Comput Chem 2008 [source] Modified calculations of hydrocarbon thermodynamic propertiesJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 5 2006Min Hsien Liu Abstract A test set of 65 hydrocarbons was examined to elucidate theoretically their thermodynamic properties by performing the density-functional theory (DFT) and ab initio calculations. All the calculated data were modified using a three-parameter calibration equation and the least-squares approach, to determine accurately enthalpies of formation (,Hf), entropies (S), and heat capacities (Cp). Calculation results demonstrated that the atomization energies of all compounds exhibited an average absolute relative error ranging between 0.11, 0.13%, and an ,Hf of formation with a mean absolute absolute error (M.|A.E.|) ranging from only 5.7,6.8 kJ/mol (1.3,1.6 kcal/mol) (i.e., those results correlated with those of Dr. Herndon's 1.1 kcal/mol). Additionally, the entropy ranged from 3.5,4.2 J/mol K (0.8,1.0 cal/mol K) M.|A.E.|; a heat capacity between 2.3,2.9 J/mol K (0.5,0.7 cal/mol K) M.|A.E.| was obtained as well. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 537,544, 2006 [source] Pattern recognition strategies for molecular surfaces: III.JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 6 2004Binding site prediction with a neural network Abstract An algorithm for the identification of possible binding sites of biomolecules, which are represented as regions of the molecular surface, is introduced. The algorithm is based on the segmentation of the molecular surface into overlapping patches as described in the first article of this series.1 The properties of these patches (calculated on the basis of physical and chemical properties) are used for the analysis of the molecular surfaces of 7821 proteins and protein complexes. Special attention is drawn to known protein binding sites. A binding site identification algorithm is realized on the basis of the calculated data using a neural network strategy. The neural network is able to classify surface patches as protein,protein, protein,DNA, protein,ligand, or nonbinding sites. To show the capability of the algorithm, results of the surface analysis and the predictions are presented and discussed with representative examples. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 779,789, 2004 [source] INDIVIDUAL AND COMBINED CYTOTOXIC EFFECTS OF THE MAJOR FOUR AFLATOXINS IN DIFFERENT IN VITRO STABILIZED SYSTEMSJOURNAL OF FOOD BIOCHEMISTRY, Issue 5 2010CORNELIA BRAICU ABSTRACT The present study aims to investigate the cytotoxic effect of the major aflatoxins (B1, B2, G2 and G2) and also aflatoxin combination, using a simple, rapid and cheap cytotoxicity test like MTT (3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide) assay in three in vitro models (human umbilical vein endothelial cells [HUVEC], human lung fibroblasts [HFL] and A2780 cell line) and to extrapolate the data to in vivo situation using a prediction model. A difference in cell sensitivity has been observed for B1 and B1 + B2, in the following order A2789 > HFL > HUVEC, while for B2, G1, G2, Mix (B1 + B2 + G1 + G2) the order was HFL > A2789 > HUVEC when comparing the IC50 (half maximal inhibitory concentration) values. We confirm that in vitro cytotoxicity test MTT assay is able to predict in vivo toxicity, at least for aflatoxins using the prediction model. The values of LD50 (lethal dose 50%) calculated from experiments are different for each cell line. This fact may indicate that some species are more resistant than other and target organs are not necessarily those predicted, because the A2780 ovarian cancer cells seem to be more sensitive to B1 than cells of endothelial or fibroblasts origin. PRACTICAL APPLICATIONS This study is in concordance with the international tendency that refined the current techniques to lessen pain or distress, to reduce the number of animals necessary for a particular test or to replace animals with non-whole-animal models, such as in vitro cell cultures. The practical application of such methodologies may help solve the economic problem related to very expensive in vivo toxicology studies and implement preventive methods based on the calculated data and known mechanism of action of individual or combined toxins easily studied in vitro. The nature of coexistence of many types of mycotoxins in complex environmental samples, such as food and water, has been reported worldwide. How these mycotoxins might affect human health in combination is largely unknown. This study had, as a goal, to test the toxicity of the four aflatoxins and aflatoxin combination on human cells. Due to the lack of aflatoxins mixture data regarding the human cytotoxicity, the aim of this study was to specify, evaluate and predict the combined effects of mycotoxin mixtures. [source] Probing the influence of stereoelectronic effects on lithium affinity in 1,3- and 1,4-dioxa systemsJOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Issue 7 2001Bishwajit Ganguly Abstract A combined computational and structural study of the lithium affinity (LA) of O,C,O systems exhibiting the anomeric effect and of O, C,C,O systems exhibiting the gauche effect is presented. QM ab initio calculations using the MP2/6,31G* basis set were carried out on the gas-phase lithium affinities of dimethoxymethane (DMOM), dimethoxyethane (DMOE), 1,3-dioxane (DOX) and cis - and trans -tetraoxadecalin (TOD), along with that of dimethyl ether and of its dimer as reference compounds. Structural parameters were retrieved from the Cambridge Structural Database (CSD) for diethyl ether dimer and O,C,C,O lithium complexes and these agreed well with the calculated data. The computed lithium affinities of dimethoxymethane and dimethoxyethane were found to be conformationally dependent. The LAs are conformationally dependent (wherever applicable) and decrease in the order: (Me2O)2 >,DMOE >,DMOM >,DOD >,DOX >,trans -TOD, but cis -TOD restores the high LA (better than DMOE) by virtue of multiple coordination. Copyright © 2001 John Wiley & Sons, Ltd. [source] One-bond 13C,13C coupling constants in alkyl-substituted cyclopropenes: experimental and theoretical studies,MAGNETIC RESONANCE IN CHEMISTRY, Issue 10 2002Krystyna Kamie, ska-Trela Abstract Measurements of one-bond carbon,carbon coupling constants, 1J(C, C), were performed for two series of compounds, alkyl-substituted cyclopropenes and cyclopropanes. The experimental data were complemented by a set of DFT-calculated J couplings for the parent cyclopropene (1), its methyl and silyl derivatives and, additionally, for 1-methylcyclobutene (3), 1-methylcyclopentene (4) and 1-methylcyclohexene (5) and good agreement was observed between the experimental and the calculated data; all the trends are perfectly maintained, including a dramatic decrease in the couplings across endocyclic single bonds in cyclopropene and its derivatives, and a significant decrease in the corresponding couplings in cyclobutene. Using the data obtained, the s characters of the carbon hybrid orbitals involved in the formation of the cyclopropene were calculated. The results clearly show that the ring closure and the related strain exerted upon the cyclopropene molecule only slightly disturb the electron structure of the double bond. The s character of the corresponding carbon orbital is 0.314 in cyclopropene vs the theoretical value of 0.333 in ethene. This is at variance with the endo- and exocyclic single bonds, where the s characters of the orbitals forming the endocyclic single bonds are much smaller than those of the bonds in the open-chain compounds, i.e. 0.229 (C-1 and/or C-2) and 0.166 (C-3). The s values calculated for the exocyclic CH bonds are 0.334 for C-3 and 0.456 for C-1 and/or C-2. Copyright © 2002 John Wiley & Sons, Ltd. [source] SAVANT analysis of the microelectronics and photonics testbed solar cell data,PROGRESS IN PHOTOVOLTAICS: RESEARCH & APPLICATIONS, Issue 2 2005Robert J. Walters Abstract An analysis of solar array data from the Microelectronic and Photonic Testbed (MPTB) space experiment is presented. The data are analyzed using the displacement damage dose (Dd) methodology developed by the US Naval Research Laboratory (NRL) as implemented in the Solar Array Verification and Analysis Tool (SAVANT). SAVANT is a WindowsTM -based computer code that predicts the on-orbit performance of a solar cell in a specified Earth orbit. The predicted solar cell performance produced by the SAVANT code are compared with the measured on-orbit data. In addition, the calculated data are compared with onboard dosimeter measurements. The results allow both a validation of the SAVANT code and a comparison of the space environment models with measured on-orbit data. The results show the models to match the measured data within a factor of 2. Published in 2005 by John Wiley & Sons, Ltd. [source] | |||||||||||||