Search results for "Charge"

Switching of Slow Magnetic Relaxation Dynamics in Mononuclear Dysprosium(III) Compounds with Charge Density

2016

The symmetry around a Dy ion is recognized to be a crucial parameter dictating magnetization relaxation dynamics. We prepared two similar square-antiprismatic complexes, [Dy(LOMe)2(H2O)2](PF6) (1) and Dy(LOMe)2(NO3) (2), where LOMe = [CpCo{P(O)(O(CH3))2}3], including either two neutral water molecules (1) or an anionic nitrate ligand (2). We demonstrated that in this case relaxation dynamics is dramatically affected by the introduction of a charged ligand, stabilizing the easy axis of magnetization along the nitrate direction. We also showed that the application of either a direct-current field or chemical dilution effectively stops quantum tunneling in the ground state of 2, thereby increa…

A polar/π model of interactions explains face-to-face stacked quinoid rings: a case study of the crystal of potassium hydrogen chloranilate dihydrate

2015

International audience; The nature of interactions between face-to-face staggered stacked quinoid rings with pi-systems, observed with a short inter-ring centroid. centroid distance, is analyzed by experimental and theoretical methods. Charge density studies based on X-ray diffraction and DFT calculations, complemented by impedance spectroscopy, were employed to define the electronic and structural characteristics of the quinoid rings responsible for their interactions within the crystal packing. The crystal packing is mainly stabilized by strong electrostatic interactions between the K+ cation and the hydrogen chloranilate anion. The proximity and orientation of the stacked quinoid rings i…

Energetic study of bifurcated hydrogen bonds in secondary structures of salts composed with dicarboxylic acids and ethylamine

2020

Abstract The nature of bifurcated hydrogen bonds prompted us to analyze the energy of supramolecular motifs on the example of new structures of carboxylic acids salts with amines, which guarantee a multitude of such interactions. Experimental and theoretical studies of four dicarboxylic salts with primary amine: ethylammonium succinate hydrate (1), tartrate hydrate (2) phthalate hydrate (3) and terephthalate (4) has been investigated along with study of the strength of interactions between the anions and cations. The complete topological analysis of the charge density for all new structures allowed designation of the estimated Cumulative Dissociation Energy (eCDE).

2015

The energy barrier to magnetisation relaxation in single-molecule magnets (SMMs) proffers potential technological applications in high-density information storage and quantum computation. Leading candidates amongst complexes of 3d metals ions are the hexametallic family of complexes of formula [Mn6O2(R-sao)6(X)2(solvent)y] (saoH2=salicylaldoxime; X=mono-anion; y=4–6; R=H, Me, Et, and Ph). The recent synthesis of cationic [Mn6][ClO4]2 family members, in which the coordinating X ions were replaced with non-coordinating anions, opened the gateway to constructing families of novel [Mn6] salts in which the identity and nature of the charge balancing anions could be employed to alter the physical…

Modeling Rain Isotopic Composition under Orographic Control: A Landscape Approach for Hydrogeological Applications

2021

Oxygen isotopic composition is useful for individuating recharge areas of groundwater bodies by the comparison with those of local rainfalls. While on a global scale general relationships, such as the isotopic vertical gradient or continentality effects, efficiently describe spatial variations of the isotopic signature, hydrogeological applications need spatial models that are more focused on the effects of local topographic structures and/or subsoil geology. This work presents a case study in northeastern Sicily (Italy) characterized by complex geological and orographic structures, in which isotopic composition of rainfalls is governed by orographic effects and the varying initial composit…

Dimensionless Stage-Discharge Relationship for a Non-Linear Water Reservoir: Theory and Experiments

2020

In the field of hydrology, stage&ndash

Application of entropic approach to estimate the mean flow velocity and Manning roughness coefficient in a high-curvature flume

2016

The entropy-based approach allows the estimation of the mean flow velocity in open channel flow by using the maximum flow velocity. The linear relationship between the mean velocity, umax, and the mean flow velocity, um, through the dimensionless parameter Φ(M), has been verified both in natural rivers and in laboratory channels. Recently, the authors of this study investigated the reliability of the entropy-based formula in a straight channel and under different bed and side-walls' roughness conditions. The present study aims to further validate the entropy-based approach and to explore the effectiveness of entropy-based formula in high curvature channels. Results show that as the effect o…

Reactive transport modelling of carbonate cementation in a deep saline aquifer, the Middle Jurassic Oolithe Blanche Formation, Paris Basin, France.

2016

10 pages; International audience; The Oolithe Blanche Formation (Bathonian, Middle Jurassic) is one of the deep saline aquifers of the Paris Basin in France. The spatial distribution of its reservoir properties (porosity, permeability, tortuosity, etc.) is now better known with relatively homogeneous properties, except for some levels in the central part of the basin, where permeability exhibits higher values. This spatial distribution has been correlated with diagenetic events (variability of cementation) and palaeo-fluid flow circulation phases leading to variable cementation. In this paper, numerical simulations of reactive transport are performed. They provide a preliminary quantitative…

An improved understanding of the Alaska Coastal Current: the application of a bivalve growth-temperature model to reconstruct freshwater-influenced p…

2011

Shells of intertidal bivalve mollusks contain sub-seasonally to interannually resolved records of temperature and salinity variations in coastal settings. Such data are essential to understand changing land-sea interactions through time, specifically atmospheric (precipitation rate, glacial meltwater, river discharge) and oceanographic circulation patterns; however, independent temperature and salinity proxies are currently not available. We established a model for reconstructing daily water temperatures with an average standard error of ∼1.3 °C based on variations in the width of lunar daily growth increments of Saxidomus gigantea from southwestern Alaska, United States. Temperature explai…

Vegetation dynamics of Kisima Ngeda freshwater spring reflect hydrological changes in northern Tanzania over the past 1200 years: implications for pa…

2021

13 pages; International audience; Kisima Ngeda (KN), a spring on the northern margin of saline Lake Eyasi, Tanzania, sustains an Acacia-Hyphaene palm woodland and Typha swamps, while the surrounding vegetation is semi-desert. To study the vegetation changes associated with this spring, which represents a plausible modern analog for the fossil springs documented in the nearby paleoanthropological and archaeological sites of Olduvai Gorge, we analyzed the pollen content of a 43 cm-long sediment core that documents vegetation changes since the last ~1200 years (from cal yrs. C.E. 841 to 2011). Our results show that (1) Hyphaene palms, which require meso-halophytic soil conditions were most abu…