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61.
Cristian E. Lacey Alex G. Novoselov Michael E. Mueller 《Proceedings of the Combustion Institute》2021,38(2):2673-2680
Reduced-order manifold approaches to turbulent combustion modeling traditionally involve precomputation of manifold solutions and pretabulation of the thermochemical database versus a small number of manifold variables. However, additional manifold variables are required as the complexity of turbulent combustion processes increases through consideration of, for example, multi-modal, non-adiabatic, or non-isobaric combustion, or combustion featuring multiple and/or inhomogeneous inlets. This increase in the number of manifold variables comes with an increase in the computational cost of precomputing a greater number of manifold solutions, most of which are never actually utilized in a CFD calculation. The memory required to store the pretabulated high-dimensional thermochemical database also increases, practically limiting the complexity of manifold-based combustion models. In this work, a new In-Situ Adaptive Manifolds (ISAM) approach is developed that overcomes this limitation by combining ‘on-the-fly’ calculation of manifold solutions with In-Situ Adaptive Tabulation (ISAT), enabling the use of more complex manifold-based turbulent combustion models. The performance of ISAM is evaluated via LES of turbulent nonpremixed jet flames with both hydrogen and hydrocarbon fuels. A performance assessment indicates that the computational overhead associated with ISAM compared to pretabulation ranges from negligible up to a factor of two, with most of this overhead associated with convolution of the thermochemical state against a presumed subfilter PDF. In addition, the memory requirements of ISAM are more than two orders of magnitude less than conventional tabulation. These results demonstrate the potential for ISAM to accommodate significantly more complex manifold-based combustion models. 相似文献
62.
Basallote MG Estevan F Feliz M Jesús Fernández-Trujillo M Hoyos DA Llusar R Uriel S Vicent C 《Dalton transactions (Cambridge, England : 2003)》2004,(4):530-536
The novel incomplete cuboidal cluster [W3Se4H3(dmpe)3](PF6), [1](PF6), has been prepared by reduction of [W3Se4Br3(dmpe)3](PF6) with LiBH4 in THF solution. The trihydroxo complex [W3Se4(OH)3(dmpe)3](PF6), [2](PF6), was obtained by reacting [W3Se4Br3(dmpe)3](PF6) with NaOH in MeCN-H2O solution. The complexes [1](PF6) and [2](PF6) were converted to their BPh4- salts by treatment with NaBPh4. Recrystallisation of [1](BPh4) in the presence of traces of water affords the mixed dihydride hydroxo complex [W3Se4H2(OH)(dmpe)3](BPh4). The crystal structures of [1](BPh4), [2](BPh4) and [W3Se4H2(OH)(dmpe)3](BPh4) have been resolved. Although the [1]+ trihydride does not react with an excess of halide salts, reaction with HX leads to [W3Se4X3(dmpe)3]+ (X = Cl, Br). The kinetics of this reaction has been studied at 25 degrees C in MeCN-H2O solution (1:1, v/v) and found to occur with two consecutive kinetic steps. The first step is independent of the nature and concentration of the X(-) anion but shows a first order dependence on the concentration of acid (k1 = 12.0 mol(-1) dm(3) s(-1)), whereas the second one is independent of the nature and concentration of both the acid and added salts (k2 = 0.024 s(-1)). In contrast, the reaction of [2]+ with acids occurs in a single step with kobs = 0.63 s(-1)(HCl) and 0.17 s(-1)(HBr). These kinetic results are discussed on the basis of the mechanism previously proposed for the reactions of the analogous [W3S4H3(dmpe)3]+ cluster, with special emphasis on the effects caused by the change of S by Se on the rate constants for the different processes involved. 相似文献
63.
64.
Mihaela Vlassa Gheorghe Borodi Cristian Silvestru Mircea Vlassa 《Central European Journal of Chemistry》2014,12(1):14-24
Reaction of Na4TCM (1) (H4TCM = tetra[4-(carboxyphenyl)oxamethyl]methane) with [Cu(CHA)](ClO4)2 (2)(CHA = 1,3,6,8,11,14-hexaaz atricyclo[12.2.1.1.8,11] octadecane) in a DMF-water mixture yields [Cu(CHA)]2[TCM] (3). Structural analysis of [Cu(CHA)]2[TCM]·11H2O (3·11H2O) by single crystal X-ray diffraction reveals strong copper-oxygen bonds between two complex cations and the tetraanion leading to a 3D coordination network (zwitterionic structure), consolidated through additional NH...O=C hydrogen bonding within the cation/anion association. The resulting coordination geometry around a copper atom is a distorted square pyramidal with an oxygen atom of the anionic ligand in the apical position. A 3D supramolecular network is developed in the crystal based only on NH...OC hydrogen bonds between the macrocyclic metallic tecton and the carboxylate groups of neighboring 3D coordinated (zwitterionic) moieties. The pseudotetrahedral TCM4? tetraanionic ligand induces a diamondoid architecture formed of large distorted adamantanoid cages. 相似文献
65.
The decisions of economic firms are often guided by simple routines. We demonstrate that such a routine may generate suboptimal chaotic dynamics, where the suboptimality is due to the fact that decision outcomes are in regions of low performance. We discuss a simple, but effective, method to regulate such dynamics in order to improve the performance. The method works as follows: In a first step, from time series information one has to identify critical starting areas which may lead to a crash or an outcome with low performance. In a second step, one has to perturb the system when it enters these critical areas. Due to sensitive dependence on initial conditions, already minor interventions suffice to prevent harmful events and to obtain better results. 相似文献
66.
Claudio A. Téllez S. Sergio G. de la Riva Eduardo Hollauer Ionel Haiduc Cristian S. Silvestru 《光谱学快报》2013,46(7):1469-1483
Abstract The infrared and Raman spectra of dimethyldithiophosphinate anion (CH3)2PS2 were measured and the vibrational modes for the anion complex were assigned. A Normal Coordinate Analysis in the Modified General Valence Force Field (MGVFF) approximation was carried out assuming C2v symmetry. Ab Initio Calculations at RHF and MP2 level were also carried out for the anion geometry as well as for its frequencies, intensities and force constants. 相似文献
67.
Cristian D. Popescu 《Mathematische Nachrichten》2009,282(10):1370-1390
68.
Cristian Conde 《Linear algebra and its applications》2008,429(4):819-834
The aim of this work is to apply the complex interpolation method to norms of n-tuples of operators in a symmetrically-normed ideal J?⊆B(H) defined by a ? symmetric norming function (s.n.f.). The norms considered define Finsler metrics in a certain manifold of positive operators, and can be regarded as weighted ?-norms, the weight being a positive invertible operator. 相似文献
69.
Dana Copolovici Cristian Silvestru Richard A. Varga 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(1):m37-m39
The title compound, [Sb(C11H14NO)3], is monomeric with the Sb atom located on a threefold axis. The complex exhibits distorted trigonal–antiprismatic geometry around the Sb atom, owing to the presence of intramolecular N→Sb interactions. H...phenyl intermolecular interactions lead to the formation of dimers stacked along the c axis. The morpholine rings exhibit almost ideal chair conformations. No intermolecular interactions between the morpholine rings of neighbouring molecules were observed. 相似文献
70.
Myriam E. Rodríguez Cristian A. Strassert Josefina Awruch Lelia E. Dicelio 《Journal of heterocyclic chemistry》2001,38(2):387-389
The synthesis of tetramethyl‐tetraphthalimidomethyl‐phthalocyaninato zinc(II) ( 6 ) and tetramethyl‐tetraaminomethyl‐phthalocyaninato zinc(II) ( 7 ) is described. 相似文献