Search results for "init"
showing 10 items of 6629 documents
A new force field including charge directionality for TMAO in aqueous solution
2016
We propose a new force field for trimethylamine N-oxide (TMAO), which is designed to reproduce the long-lived and highly directional hydrogen bond between the TMAO oxygen (OTMAO) atom and surrounding water molecules. Based on the data obtained by ab initio molecular dynamics simulations, we introduce three dummy sites around OTMAO to mimic the OTMAO lone pairs and we migrate the negative charge on the OTMAO to the dummy sites. The force field model developed here improves both structural and dynamical properties of aqueous TMAO solutions. Moreover, it reproduces the experimentally observed dependence of viscosity upon increasing TMAO concentration quantitatively. The simple procedure of the…
Facile synthesis and characterization of functionalized, monocrystalline rutile TiO2 nanorods.
2006
Functionalized, monocrystalline rutile TiO2 nanorods were prepared from TiCl4 in aqueous solution under acidic conditions in the presence of dopamine, followed by aging and hydrothermal treatment at 150 degrees C. The surface-bound organic ligand controls the morphology as well as the crystallinity and the phase selection of TiO2. The presence of monocrystalline rutile TiO2 was confirmed by X-ray powder diffraction and HRTEM investigations. The as-prepared nanorods are soluble in water at pH3. The surface functionalization was analyzed by IR and 1H NMR, confirming the presence of dopamine on the surface. The surface amine groups can be tailored further with functional molecules such as dyes…
Role of Water During Crystallization of Amorphous Cobalt Phosphate Nanoparticles
2016
The transformation of amorphous precursors into crystalline solids and the associated mechanisms are still poorly understood. We illuminate the formation and reactivity of an amorphous cobalt phosphate hydrate precursor and the role of water for its crystallization process. Amorphous cobalt phosphate hydrate nanoparticles (ACP) with diameters of ∼20 nm were prepared in the absence of additives from aqueous solutions at low concentrations and with short reaction times. To avoid the kinetically controlled transformation of metastable ACP into crystalline Co3(PO4)2 × 8 H2O (CPO) its separation must be fast. The crystallinity of ACP could be controlled through the temperature during precipitati…
Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution
2015
Ab initio molecular dynamics (AIMD) simulations in trimethylamine N-oxide (TMAO)-D2O solution are employed to elucidate the effects of TMAO on the reorientational dynamics of D2O molecules. By decomposing the O-D groups of the D2O molecules into specific subensembles, we reveal that water reorientational dynamics are retarded considerably in the vicinity of the hydrophilic TMAO oxygen (O(TMAO)) atom, due to the O-D···O(TMAO) hydrogen-bond. We find that this reorientational motion is governed by two distinct mechanisms: The O-D group rotates (1) after breaking the O-D···O(TMAO) hydrogen-bond, or (2) together with the TMAO molecule while keeping this hydrogen-bond intact. While the orientatio…
Calculation of the relative basicities of methylamines in solution
1990
Abstract The relative basicities in solution of the methylamines have been calculated using the model of Miertus, Scrocco and Tomasi to describe the solvent effect. The surface of the cavity is defined with the GEPOL method. The ab initio calculations have been performed using a 4-31G basis set. The relative order is reproduced using a combination of the gas-phase proton affinities obtained with quantum-mechanical methods by Eades, Weil, Dixon and Douglass and the solvation values obtained by us. The results seem to point out that the irregular order is not due to solvent but to basis-set effects.
Le principe « le criminel tient le civil en l'état » n'est pas applicable en matière d'arbitrage international
2003
International audience; (Paris, 1re ch. C, 1er mars 2001, Rev. arb. 2001.583, République du Congo c/ SA Commisimpex, note Racine ; 17 janv. 2002, SA Omenex c/ Hugon, Rev. arb. 2002.391, note Racine ; 20 juin 2002, Sté Ordatech c/ Sté W. Management, inédit)
Arbitrarily shaped plates analysis via Line Element-Less Method (LEM)
2018
Abstract An innovative procedure is introduced for the analysis of arbitrarily shaped thin plates with various boundary conditions and under generic transverse loading conditions. Framed into Line Element-less Method, a truly meshfree method, this novel approach yields the solution in terms of the deflection function in a straightforward manner, without resorting to any discretization, neither in the domain nor on the boundary. Specifically, expressing the deflection function through a series expansion in terms of harmonic polynomials, it is shown that the proposed method requires only the evaluation of line integrals along the boundary parametric equation. Further, minimization of appropri…
Solving the length constrained K-drones rural postman problem
2021
[EN] In this paper we address the Length Constrained K-Drones Rural Postman Problem (LC K-DRPP). This is a continuous optimization problem where a fleet of homogeneous drones have to jointly service (traverse) a set of (curved or straight) lines of a network. Unlike the vehicles in classical arc routing problems, a drone can enter a line through any of its points, service a portion of that line, exit through another of its points, then travel directly to any point on another line, and so on. Moreover, since the range of the drones is restricted, the length of each route is limited by a maximum distance. Some applications for drone arc routing problems include inspection of pipelines, railwa…
Halloysite Nanotubes Loaded with Calcium Hydroxide: Alkaline Fillers for the Deacidification of Waterlogged Archeological Woods
2018
A novel green protocol for the deacidifying consolidation of waterlogged archaeological woods through aqueous dispersions of polyethylene glycol (PEG) 1500 and halloysite nanotubes containing calcium hydroxide has been designed. First, we prepared functionalized halloysite nanotubes filled with Ca(OH)2 in their lumen. The controlled and sustained release of Ca(OH)2 from the halloysite lumen extended its neutralization action over time, allowing the development of a long-term deacidification of the wood samples. A preliminary thermomechanical characterization of clay/polymer nanocomposites allows us to determine the experimental conditions to maximize the consolidation efficiency of the wood…
NOTES ON A STATUE FROM THE COLLECTIONS OF THE NATIONAL MUSEUM OF UNION FROM ALBA IULIA
2016
This study proposes to re-evaluate a marble statue from the old collections of the National Museum of Union Alba Iulia. It was discovered by A. Cserni during excavations carried out at the Palace of the Governors of Roman Dacia, in 1898. It has been repeatedly published by Á. Hekler and Al. Diaconescu. While the latter author established dating and iconographic prototype of the statue, we believe that further details as discovery place and context, depiction, iconographic attribution and role of this work of art can be offered. Presence of a follower at the feet of the divinity, more precisely the right foot of a character – child, conveys us the idea of depiction of Eros, god of love. Usua…