Search results for "complex"

Atomistic Simulation of Transport Phenomena in Simple and Complex Fluids and Fluid Mixtures

2003

Computer simulations of fluids in thermal equilibrium can yield information on transport coefficients such as self—diffusion and interdiffusion coefficients, viscosity, and thermal conductivity. While the estimation of self—diffusion coefficients from the mean square displacements of the respective particles is rather straightforward, the estimation of other transport coefficients is less straightforward, and can be based on either an analysis of time correlation functions of the appropriate collective variables, or on nonequilibrium techniques where the linear response to appropriate perturbations is measured.

Ionic liquid-cobalt complexes: a thermochromic interaction

Liquidi ionici biocompatibili come leganti per sistemi termocromici

An active bivergent rolling-hinge detachment system: Central Menderes metamorphic core complex in western Turkey.

2001

Two symmetrically arranged detachment systems delimit the central Menderes metamorphic core complex and define a bivergent continental breakaway zone in the Anatolide belt of western Turkey. Structural analysis and apatite fission-track thermochronology show that a large east-trending syncline within the Alpine nappe stack in the central part of the orogen is related to late Miocene-early Pliocene to recent core-complex formation. The syncline formed as a result of two opposite-facing rolling hinges in the footwalls of each of the two detachments. Back-rotation of the syncline limbs suggests that the detachments rotated from an initial dip of 50 degrees -60 degrees to a currently shallow or…

Thermalization and condensation in an incoherently pumped passive optical cavity

2011

International audience; We study theoretically and numerically the condensation and the thermalization of classical optical waves in an incoherently pumped passive Kerr cavity. We show that the dynamics of the cavity exhibits a turbulent behavior that can be described by the wave turbulence theory. A mean-field kinetic equation is derived, which reveals that, in its high finesse regime, the cavity behaves essentially as a conservative Hamiltonian system. In particular, the intracavity turbulent field is shown to relax adiabatically toward a thermodynamic equilibrium state of energy equipartition. As a consequence of this effect of wave thermalization, the incoherent optical field undergoes …

Modeling of the catalytic effects of potassium and calcium on spruce wood gasification in CO2

2016

Abstract Using previously reported thermogravimetric analysis measurements, the effects of calcium and potassium on the char gasification rate of spruce wood were modeled. Spruce wood was leached of inorganic ash elements and doped with measured amounts of potassium and calcium. The wood was gasified in an isothermal thermogravimetric analysis device in CO 2 where the devolatilization of the wood, char formation and char gasification all occurred inside the preheated reactor. A new method for separating the effects of devolatilization and char gasification is presented. Kinetic models were evaluated for their ability to describe the observed catalytic effects of potassium and calcium on the…

Synthesis, crystal structure, thermal and magnetic properties of [Mn(H2O)6][Cu(pdta).2H2O (pdta= 1,3-propylenediamine-N,N,N',N'-tetraacetate

2000

[EN] On mixing concentrated aqueous solutions of pdta, Cu(II) and Mn(II) in the ratio 1:1:1 at pH 4.5, single crystals of the complex [Mn(H2O)6][Cu(pdta)]·2H2O (1) (pdta=1,3-propylenediamine-N,N,N'N'-tetraacetate) were obtained. X-ray structural analysis revealed that in the anion [Cu(pdta)]2- the coordination polyhedron around the Cu(II) ion can be described as a tetragonaly distorted CuN2O4 octahedron, whereas the cation [Mn(H2O)6]2+ can be described as a very regular MnO6 octahedron. Thermogravimetric analysis shows that at 110°C compound 1 loses its eight water molecules yielding the anhydrous compound [MnCu(pdta)] (2). Variable-temperature magnetic susceptibility measurements indicate …

Complex formation of hypoxanthine and 6-mercaptopurine with Cd(II) ion

1984

Reaction of Cd(II) ion with hypoxanthine (H2 Y) and with 6-mercaptopurine (H2 MP) in dioxane-water (50%) leads to the formation of CdY·2H2O and Cd(HMP)2·2H2O, respectively. In methanolic medium Cd(II) and H2 MP give Cd(MP)·H2O. These compounds have been characterized by chemical analysis, IR spectra and thermogravimetric analysis. The stability constant of CdY complex at 25±0.1 °C and 1M ionic strength with NaClO4 in dioxane-water medium is log β=10.25±0.05.

An inconvenient influence of iridium(III) isomer on OLED efficiency.

2010

The recently reported heteroleptic cyclometallated iridium(III) complex [Ir(2-phenylpyridine)(2)(2-carboxy-4-dimethylaminopyridine)] N984 and its isomer N984b have been studied more in detail. While photo- and electrochemical properties are very similar, DFT/TDDFT calculations show that the two isomers have different HOMO orbital characteristics. As a consequence, solution processed OLEDs made using a mixture of N984 and isomer N984b similar to vacuum processed devices show that the isomer has a dramatic detrimental effect on the performances of the device. In addition, commonly used thermogravimetric analysis is not suitable for showing the isomerization process. The isomer could impact pe…

Characterization of Hydrophilic Gold(I) N-Heterocyclic Carbene (NHC) Complexes as Potent TrxR Inhibitors Using Biochemical and Mass Spectrometric App…

2017

We report here on the synthesis of a series of mono-and dinuclear gold(I) complexes exhibiting sulfonated bis(NHC) ligands and novel hydroxylated mono(NHC) Au(I) compounds, which were also examined for their 'biological activities. Initial cell viability assays show strong antiproliferative activities of the hydroxylated mono(NHC) gold compounds (8 > 9 > 10) against 2008 human ovarian cancer cells even after 1 h incubation. In order to gain insight into the mechanism of biological action of the gold compounds, their effect on the pivotal cellular target seleno-enzyme thioredoxin reductase (TrxR), involved in the maintenance of intracellular redox balance, was investigated in depth. Th…