Search results for "computational"
showing 10 items of 5884 documents
On Using Decision Maker Preferences with ParEGO
2017
In this paper, an interactive version of the ParEGO algorithm is introduced for identifying most preferred solutions for computationally expensive multiobjective optimization problems. It enables a decision maker to guide the search with her preferences and change them in case new insight is gained about the feasibility of the preferences. At each interaction, the decision maker is shown a subset of non-dominated solutions and she is assumed to provide her preferences in the form of preferred ranges for each objective. Internally, the algorithm samples reference points within the hyperbox defined by the preferred ranges in the objective space and uses a DACE model to approximate an achievem…
Pressure-Induced Deformation of Pillar-Type Profiled Membranes and Its Effects on Flow and Mass Transfer
2019
In electro-membrane processes, a pressure difference may arise between solutions flowing in alternate channels. This transmembrane pressure (TMP) causes a deformation of the membranes and of the fluid compartments. This, in turn, affects pressure losses and mass transfer rates with respect to undeformed conditions and may result in uneven flow rate and mass flux distributions. These phenomena were analyzed here for round pillar-type profiled membranes by integrated mechanical and fluid dynamics simulations. The analysis involved three steps: (1) A conservatively large value of TMP was imposed, and mechanical simulations were performed to identify the geometry with the minimum pillar density…
Can the absence of solvation of neutral reagents by ionic liquids be responsible for the high reactivity in base-assisted intramolecular nucleophilic…
2005
[reaction: see text] The kinetics of the rearrangement of the Z-phenylhydrazone of 3-benzoyl-5-phenyl-1,2,4-oxadiazole (1a) into the relevant 4-benzoylamino-2,5-diphenyl-1,2,3-triazole (2a) induced by amines have been studied in two room-temperature ionic liquids (IL-1, [BMIM][BF4] and IL-2, [BMIM][PF6]). The data collected show that the reaction occurs faster in ionic liquids than in other conventional solvents previously studied (both polar or apolar, protic or aprotic). Presumably, this could depend on their peculiar ability to minimize the strong substrate-solvent, amine-solvent and amine-amine interactions occurring in conventional solvents.
The Photocycle of Bacteriophytochrome Is Initiated by Counterclockwise Chromophore Isomerization.
2022
Photoactivation of bacteriophytochrome involves a cis–trans photoisomerization of a biliverdin chromophore, but neither the precise sequence of events nor the direction of the isomerization is known. Here, we used nonadiabatic molecular dynamics simulations on the photosensory protein dimer to resolve the isomerization mechanism in atomic detail. In our simulations the photoisomerization of the D ring occurs in the counterclockwise direction. On a subpicosecond time scale, the photoexcited chromophore adopts a short-lived intermediate with a highly twisted configuration stabilized by an extended hydrogen-bonding network. Within tens of picoseconds, these hydrogen bonds break, allowing the c…
On the local mode behaviour of the XH2/XD2 and XD/XH fragments with respect to the deuterated species of the near local mode XH3(C3v ) molecule
2009
International audience; Effect of isotopic substitution in the near local mode, XH3(C3v), molecules is considered. On that basis it is shown that the spectroscopic properties of deuterated and/or di-deuterated isotopic species of the XH3(C3v) molecule with the value of interbond angle close to π/2 are analogous to the spectroscopic properties of its separate fragments: of a three-atomic local mode 'molecule' XH2/XD2 and of a diatomic XD/XH 'molecule'. The phosphine molecule is considered as an illustration.
The impact of classes of innovators on Technology, Financial Fragility and Economic Growth
2011
In this paper, we study innovation processes and technological change in an agent-based model. By including a behavioral switching among heterogeneous innovative firms, which can endogenously change among three different classes (single innovators, collaborative innovators and imitators) on the base of their R&D expenditures, the model is able to replicate, via simulations, well known industrial dynamic and growth type stylized facts. Moreover, we focus the analysis on the impact of these three innovation categories on micro, meso and macro aggregates. We find that collaborative companies are those having the highest positive impact on the economic system. The model is then used to study th…
Mechanobiological computational model for the development and formation of synovial joints
2019
El desarrollo de las articulaciones sinoviales se debe a diferentes factores genéticos, bioquímicos y mecánicos. Comienza en el brote de las extremidades, que tienen una masa ininterrumpida de células mesenquimales dentro de su núcleo, el blastema esquelético. La mayoría de estas células blastemales se diferencian en condrocitos; sin embargo, algunas de estas células permanecen, sin diferenciar, en el sitio de la futura articulación (interzona). La separación de los rudimentos ocurre con el proceso de cavitación dentro de la interzona. Después de la cavitación, se produce la morfogénesis articular y el hueso toma su forma final. Una vez finalizado el período embrionario, la articulación sin…
D3 Dihedral Logistic Map of Fractional Order
2021
In this paper, the D3 dihedral logistic map of fractional order is introduced. The map presents a dihedral symmetry D3. It is numerically shown that the construction and interpretation of the bifurcation diagram versus the fractional order requires special attention. The system stability is determined and the problem of hidden attractors is analyzed. Furthermore, analytical and numerical results show that the chaotic attractor of integer order, with D3 symmetries, looses its symmetry in the fractional-order variant.
Conformations and Energetics of Sulfur and Selenium Diimides
2003
The geometries and energetics of different conformations of sulfur and selenium diimides E(NR) 2 (E = S, Se; R = H, Me, 'Bu, C 6 H 3 Me 2 -2,6, SiMe 3 ) have been studied by using various ab initio and DFT molecular orbital techniques. The syn,syn conformation is found to be most stable for parent E(NH) 2 , but in general, the preferred molecular conformation for substituted chalcogen diimides is syn,anti. In the case of E(NH) 2 the present calculations further confirm that syn,syn and syn,anti conformations lie energetically close to each other. From the three different theoretical methods used, B3PW91/6.31G * proved to be the most suitable method for predicting the geometries of chalcogen…
Rapid self-healing and anion selectivity in metallosupramolecular gels assisted by fluorine-fluorine interactions.
2017
Simple ML2 [M = Fe(II), Co(II), Ni(II)] complexes obtained from a perfluoroalkylamide derivative of 4-aminophenyl-2,2′,6,2′-terpyridine spontaneously, yet anion selectively, self-assemble into gels, which manifest an unprecedented rapid gel strength recovery, viz. self-healing, and thermal rearrangement in aqueous dimethyl sulfoxide. The key factor for gelation and rheological properties emerges from the fluorine–fluorine interactions between the perfluorinated chains, as the corresponding hydrocarbon derivative did not form metallogels. The perfluoro-terpyridine ligand alone formed single crystals, while its Fe(II), Co(II) or Ni(II) complexes underwent rapid gelation leading to highly enta…