Search results for " minimization"
showing 7 items of 107 documents
Energy minimization of single input orbit transfer by averaging and continuation
2006
AbstractThis article deals with the transfer between Keplerian coplanar orbits using low propulsion. We focus on the energy minimization problem and compute the averaged system, proving integrability and relating the corresponding trajectories to a three-dimensional Riemannian problem that is analyzed in details. The geodesics provide approximations of the extremals of the energy minimization problem and can be used in order to evaluate the optimal trajectories of the time optimal and the minimization of the consumption problems with continuation methods. In particular, minimizing trajectories for transfer towards the geostationary orbit can be approximated in suitable coordinates by straig…
Convergence rate of a relaxed inertial proximal algorithm for convex minimization
2018
International audience; In a Hilbert space setting, the authors recently introduced a general class of relaxed inertial proximal algorithms that aim to solve monotone inclusions. In this paper, we specialize this study in the case of non-smooth convex minimization problems. We obtain convergence rates for values which have similarities with the results based on the Nesterov accelerated gradient method. The joint adjustment of inertia, relaxation and proximal terms plays a central role. In doing so, we highlight inertial proximal algorithms that converge for general monotone inclusions, and which, in the case of convex minimization, give fast convergence rates of values in the worst case.
Influence of the Oxic-Settling-Anaerobic (OSA) Process on Methane Production by Anaerobic Digestion of Sewage Sludge
2023
The present study evaluated different sludge-reduction mechanisms in the oxic-settling-anaerobic (OSA) process in terms of their effects on methane productivity by anaerobic digestion of sewage sludge. Two different layouts were investigated for the sludge return from an anaerobic side-stream reactor (ASSR) to the anoxic (scheme A) or the aerobic (scheme B) reactor of a pre-denitrification plant. Biochemical methane-potential (BMP) assays performed on the excess sludge revealed that scheme A promoted an overall increase of methane production in the OSA (20 mLCH4 gVSS−1d−1, +19%), although compared with a control CAS plant a significant decrease in the excess sludge production (3…
Ethanedithiol diacetate
2001
Ethane-1,2-diyl S,S′-bis(thioacetate), H3CC(O)SCH2CH2SC(O)CH3 or C6H10O2S2, forms centrosymmetric molecules in the solid state and the molecular structure determined by X-ray crystallography is in good agreement with that obtained by density functional geometry optimization. The planarity of the O=C—S—C fragment, which is also found in structures of other thioacetates, is attributed to a strong np(S)–π*(C—O) orbital interaction.
ChemInform Abstract: A Theoretical Determination of the Dissociation Energy of the Nitric Oxide Dimer.
2010
Multi-reference CI methods have been applied to determine the dissociation energy and structure of thecis-N2O2 molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis set and the multi-reference CI wave function. The best calculated value, 13.8 kJ/mol, is in agreement with the experimental value, 12.2 kJ/mol. It has been obtained with an extended ANO-type basis set [6s5p3d2f], including the effect of the basis set superposition error (BSSE) in the geometry optimization, and additional effects, such as the electron correlation of core electrons and relativistic corrections, using the average coupled pair functional…
A second solvatomorph of poly[[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)dipotassium] : crystal structure, Hirshfeld su…
2021
The title compound, poly[triaquabis[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]dinickel(II)tetrapotassium], [K4Ni2(C7H6N4O7)2(H2O)3] n , is a second solvatomorph of poly[(μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)nickel(II)dipotassium] reported previously [Plutenko et al. (2021). Acta Cryst. E77, 298–304]. The asymmetric unit of the title compound includes two structurally independent complex anions [Ni(C7H6N4O7)]2−, which exhibit an L-shaped geometry and consist of two almost flat fragments perpendicular to one another: the 1,3,5-oxadiazinane fragment and the fragment including other atoms of the anion. The central Ni atom is in a square-planar N2O2 co…
Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Sub…
2020
Made available in DSpace on 2020-12-12T01:33:30Z (GMT). No. of bitstreams: 0 Previous issue date: 2020-01-01 A combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary strongly under neutral and successively acidic conditions. For this, different DFT functionals were tested for geometry optimization and the TD part to calculate the neutral and different protonated species in a fast screening approach, i. e. using single point calculations in an implicit solvent. Offset-corrected M06HF, hitherto only applied to polymers, was identif…