Search results for "figuration"
showing 10 items of 615 documents
Effects of distance and scale dependence in geographical models of cities and territories
2019
International audience; This third chapter questions the essential role of distance and scale dependence in models to analyzing the spatial configuration of human settlements and activities, as well as the processes that lead to their evolution, with reference to urban or regional study areas. The subject of study therefore concerns both the form of human settlements and the actions of people (individuals, groups) in their territory (or territories). A human settlement consists of the materialization in space-the physical inscription-of one or more human activities. It is characterized by a certain degree of sustainability. It can be a group of a few buildings or a larger group of thousands…
Theoretical investigations of the IR spectroscopy of Ni(C(2)S(2)H(2))(2). A case study of the P_VMWCI(2) algorithm including anharmonic effects.
2010
The near infrared (NIR) spectra of bis(ethylene-1,2-dithiolato)nickel, Ni(C(2)S(2)H(2))(2) are fully interpreted here by applying a method developed for efficient automatic computation of both the infrared wave numbers and the intensities. The employed procedure uses parallel variational multiple window configuration interaction wave functions, the so-named P_VMWCI(2) algorithm, which incorporates both the mechanical and the electric anharmonic effects. It is shown that inclusion of anharmonicities is crucial for correctly assigning the fundamental, combination, and overtone vibrational frequencies in the infrared spectrum of the target system, for which conflicting assignments are found in…
Density Functional Study of Spin State in CpM(NO)X2 (M = Mo, Cr; X = Cl, NH2, CH3): Spectrochemical and Nephelauxetic Effects in Organometallic Comp…
1998
International audience; The relationship between spin state and metal−ligand bonding interactions in CpM(NO)X2 species was investigated using density functional computational techniques. The geometries of CpM(NO)Cl2 (M = Cr, Mo), CpCr(NO)(NH2)X, and CpCr(NO)(CH3)X (X = Cl, CH3) were optimized at the DFT-B3LYP level for both the diamagnetic (S = 0) and paramagnetic (S = 1) electronic configurations. While the geometric parameters of the singlet compounds matched well with structures determined experimentally, the Cr−NO bond lengths in the triplet species exceeded the experimentally observed range by a significant margin, thereby indicating a propensity for nitrosyl-ligand dissociation from t…
ChemInform Abstract: Spin Crossover, LIESST, and NIESST-Fascinating Electronic Games in Iron Complexes
2010
Abstract Coordination compounds of transition metal ions with open-shell electron configurations may exhibit dynamic electronic structure phenomena depending on the nature of the coordinating ligand sphere. The change of spin state with temperature (thermal spin crossover”) and light-induced electron transfer processes leading to long-lived metastable states are among the most fascinating electronic games encountered in transition metal compounds and are presently under intensive study by chemists and physicists. The first part of this lecture will survey briefly some highlights of previous work and present recent results on thermal spin crossover in iron(II) compounds. The second part of t…
Non-Equilibrium Markov State Modeling of the Globule-Stretch Transition
2016
We describe a systematic approach to construct coarse-grained Markov state models from molecular dynamics data of systems driven into a nonequilibrium steady state. We apply this method to study the globule-stretch transition of a single tethered model polymer in shear flow. The folding and unfolding rates of the coarse-grained model agree with the original detailed model. We demonstrate that the folding and unfolding proceeds through the same narrow region of configuration space but along different cycles.
Local Entropy Characterization of Correlated Random Microstructures
1996
A rigorous connection is established between the local porosity entropy introduced by Boger et al. (Physica A 187, 55 (1992)) and the configurational entropy of Andraud et al. (Physica A 207, 208 (1994)). These entropies were introduced as morphological descriptors derived from local volume fluctuations in arbitrary correlated microstructures occuring in porous media, composites or other heterogeneous systems. It is found that the entropy lengths at which the entropies assume an extremum become identical for high enough resolution of the underlying configurations. Several examples of porous and heterogeneous media are given which demonstrate the usefulness and importance of this morphologic…
A database for the monitoring of thermal anomalies over the Amazon forest and adjacent intertropical oceans
2015
AbstractAdvances in information technologies and accessibility to climate and satellite data in recent years have favored the development of web-based tools with user-friendly interfaces in order to facilitate the dissemination of geo/biophysical products. These products are useful for the analysis of the impact of global warming over different biomes. In particular, the study of the Amazon forest responses to drought have recently received attention by the scientific community due to the occurrence of two extreme droughts and sustained warming over the last decade. Thermal Amazoni@ is a web-based platform for the visualization and download of surface thermal anomalies products over the Ama…
Booms, Busts and normal times in the housing market
2015
We assess the existence of duration dependence in the likelihood of an end in housing booms, busts, and normal times. Using data for 20 industrial countries and a continuous-time Weibull duration model, we find evidence of positive duration dependence suggesting that housing market cycles have become longer over the last decades. Then, we extend the baseline Weibull model and allow for the presence of a change-point in the duration dependence parameter.We show that positive duration dependence is present in booms and busts that last less than 26 quarters, but that does not seem to be the case for longer phases of the housing market cycle. For normal times, no evidence of change-points is fo…
Entropy flux in non-equilibrium thermodynamics
2004
Abstract An important problem in thermodynamics is the link between the entropy flux and the heat flux, for phenomena far from equilibrium. As an illustration we consider here the case of a rigid heat conductor subject to heating. The expression of the entropy flux is determined by the expressions of the evolution equations of the basic variables. It is shown that the coefficient relating entropy and heat fluxes differs far from equilibrium from the inverse of the non-equilibrium temperature θ . The particular case in which these two quantities are identical is examined in detail. A simple but intuitive physical illustration of the results is proposed. A comparison with information theory i…
Some results on the rotated infinitely deep potential and its coherent states
2021
The Swanson model is an exactly solvable model in quantum mechanics with a manifestly non self-adjoint Hamiltonian whose eigenvalues are all real. Its eigenvectors can be deduced easily, by means of suitable ladder operators. This is because the Swanson Hamiltonian is deeply connected with that of a standard quantum Harmonic oscillator, after a suitable rotation in configuration space is performed. In this paper we consider a rotated version of a different quantum system, the infinitely deep potential, and we consider some of the consequences of this rotation. In particular, we show that differences arise with respect to the Swanson model, mainly because of the technical need of working, he…