Search results for "Diagram"
showing 10 items of 795 documents
Enterprise Knowledge Modeling, UML vs Ontology: Formal Evaluation
2019
International audience; Everyday activities in enterprises rely heavily on the experts' know-how. Due to experts departure, the loss of expertise and knowledge is a reoccurring problem in these enterprises. Recently, in order to capture experts knowledge into intelligent systems, formal knowledge representation methods, such as ontologies, are being studied and have caught up with non-formal or semi-formal representation, such as UML. The similarities and differences between UML class diagram and computational ontology have for long raised questions about the possibility of synthesizing them in a common representation (usually an ontology). Indeed, the problem of migrating knowledge encoded…
Conformational preferences and synthesis of isomers Z and E of oxazole-dehydrophenylalanine
2016
Dehydrophenylalanine, ΔPhe, is the most commonly studied α,β-dehydroamino acid. In nature, further modifications of the α,β-dehydroamino acids were found, for example, replacement of the C-terminal amide group by oxazole ring. The conformational properties of oxazole-dehydrophenylalanine residue (ΔPhe-Ozl), both isomers Z and E, were investigated. To determine all possible conformations, theoretical calculations were performed using Ac-(Z/E)-ΔPhe-Ozl(4-Me) model compounds at M06-2X/6-31++G(d,p) level of theory. Ac-(Z/E)-ΔPhe-Ozl-4-COOEt compounds were synthesized and the conformational preferences of each isomer, Z and E, were investigated using FTIR and NMR-NOE in solutions of increasing p…
Specific heat studies of ortho-deuterium monolayers physisorbed on graphite
1986
The specific heat of ortho-deuterium monolayers physisorbed on graphite (Grafoil) has been studied in detail at about 100 coverages in the total density range below monolayer completion and at temperatures between 2 and 40 K. Several interesting new features were observed: At the completion of the commensurate 3 × 33 R30° phase the system undergoes an order-disorder transition at T = 18.1 K. This temperature turns out to be 2.34 K lower than that of para-hydrogen on graphite, which elucidates the significant influence of the quantum zero-point energy on these systems. From the heat-capacity data a value of 0.31 ± 0.02 is deduced for the critical exponent a which is in good agreement with th…
Phase behaviour of deionized binary mixtures of charged colloidal spheres.
2009
We review recent work on the phase behaviour of binary charged sphere mixtures as a function of particle concentration and composition. Both size ratios and charge ratios are varied over a wide range. By contrast to hard spheres the long ranged Coulomb interaction stabilizes the crystal phase at low particle concentrations and shifts the occurrence of amorphous solids to particle concentrations considerably larger than the freezing concentration. Depending on size- and charge ratios we observe upper azeotrope, spindle, lower azeotrope and eutectic types of phase diagrams, all known well from metal systems. Most solids are of body centred cubic structure. Occasionally stoichiometric compound…
Packing polydisperse colloids into crystals: when charge-dispersity matters
2019
Monte-Carlo simulations and small-angle x-ray scattering experiments were used to determine the phase diagram of aqueous dispersions of titratable nano-colloids with a moderate size polydispersity over a broad range of monovalent salt concentrations, 0.5 mM $\leq c_s \leq$ 50 mM and volume fractions, $\phi$. Under slow and progressive increase in $\phi$, the dispersions freeze into a face-centered-cubic (fcc) solid followed unexpectedly by the formation of a body centered cubic (bcc) phase before to melt in a glass forming liquid. The simulations are found to predict very well these observations. They suggest that the stabilization of the bcc solid at the expense of the fcc phase at high $\…
High-Pressure, High-Temperature Phase Diagram of Calcium Fluoride from Classical Atomistic Simulations
2013
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamics simulations performed with a reliable pairwise interatomic potential of the Born−Mayer−Huggins form. Our results obtained under conditions 0 ≤ P ≲ 20 GPa and 0 ≤ T ≲ 4000 K reveal a rich variety of multiphase boundaries involving different crystal, superionic, and liquid phases, for all of which we provide an accurate parametrization. Interestingly, we predict the existence of three special triple points (i.e., solid−solid−superionic, solid−superionic−superionic, and superionic−superionic−liquid coexisting states) within a narrow and experimentally accessible thermodynamic range of 6 ≤ P …
Time and work generalised precedence relationships in project scheduling with pre-emption: An application to the management of Service Centres
2012
Abstract In this paper we present an application of project scheduling concepts and solution procedures for the solution of a complex problem that comes up in the daily management of many company Service Centres. The real problem has been modelled as a multi-mode resource-constrained project scheduling problem with pre-emption, time and work generalised precedence relationships with minimal and maximal time lags between the tasks and due dates. We present a complete study of work GPRs which includes proper definitions, a new notation and all possible conversions amongst them. Computational results that show the efficiency of the proposed hybrid genetic algorithm and the advantages of allowi…
Direct synthesis of dimethyl carbonate with supercritical carbon dioxide: characterization of a key organotin oxide intermediate
2006
The direct synthesis of dimethyl carbonate (DMC) using carbon dioxide as solvent and reagent for its fixation to methanol was explored with din-butyldimethoxystannane in order to get insight into the reaction mechanism for activity improvement. Catalytic runs including recycling experiments allowed isolation and characterization by NMR, IR, and single-crystal X-ray diffraction of a new tin complex containing 10 tin atoms. This compound could be prepared independently and is considered as a resting species. The yield of DMC is highest under 20 MPa pressure that fits with a monophasic supercritical medium in agreement with fluid phase equilibria calculations. In line, preliminary kinetics and…
Surface phase transitions at O and CO catalytic reaction on Pd(111)
2006
Abstract The model has been proposed to simulate numerically the reaction O + CO → CO2 and occurring phase transitions on Pd(1 1 1) surface. We calculate the phase diagram for this system by kinetic Monte Carlo method. It shows the phase transitions p ( 2 × 2 ) O → 3 × 3 R 30 O ° and p ( 2 × 2 ) O → 3 × 3 R 30 O ° → p ( 2 × 1 ) O with increase of CO coverage for room and intermediate temperatures, respectively, while in the low temperature limit the direct p(2 × 2)O → p(2 × 1)O phase transition is observed. We demonstrate that the reaction rate is the crucial factor determining the occurrence of the p(2 × 1)O phase and vanishing of the 3 × 3 R 30 O ° with decrease of temperature. The result…
Perturbative quantum field theory
2000
pQFT In this chapter we repeat the main steps towards a derivation of the Feynman rules, following the well-known path of canonical quantization. This is standard material, and readers who are not acquainted with such topics are referred to [Bjorken and Drell 1965, Bogoliubov and Shirkov 1980, Itzykson and Zuber 1980, Kaku 1993, Weinberg 1995, Peskin and Schroeder 1995, Teller 1997]. We hope that the short summary given here, similar to that in [Kreimer 1997a], is helpful for readers who want to refresh their memory. Having introduced Feynman rules, we next introduce Schwinger–Dyson equations as a motivation for the introduction of Z -factors. We remark on dimensional regularization and giv…