Search results for "LMS"
showing 10 items of 2928 documents
Touching the upper limit for ferromagnetic interactions in hetero-bridged dinuclear [Cu-2(II)] complexes using a novel N-5-dinucleating ligand bearin…
2012
A novel N-5-dinucleating ligand 4-amino-3,5-bis(bipyridine-2-yl)-1,2,4-triazole allows the preparation for the first time, and under mild conditions, of single and mixed amido(R-NH-)-bridged copper(II) complexes, the latter exhibiting very strong ferromagnetic coupling.
Measuring intrinsic thickness of rough membranes: application to nanofibrillated cellulose films
2015
Adequate measurement of thickness of sheet-like materials or membranes is most important for quantifying their properties such as density, barrier properties and mechanical strength. Depending on the surface roughness of the membrane, the thickness measured by standard micrometre devices (apparent thickness) may considerably overestimate the actual geometrical mean thickness (intrinsic thickness) required for such purposes. In this work, we present a method for correcting the measured apparent thickness value of thin membranes for their surface roughness, thereby obtaining an improved estimate of the intrinsic thickness. The surface roughness data required for the correction can be obtained…
Role of the co-surfactant nature in soybean w/o microemulsions.
2008
Abstract The influence of the co-surfactant on physicochemical properties of w/o soybean oil microemulsions (MEs) has been studied. In spite of the similarity in phase diagrams, the MEs display remarkable differences when examined by electrical conductivity, dynamic light scattering (DLS), small angle X-ray scattering (SAXS) and linear voltammetry. When different short-chain alcohols were employed as co-surfactants, together with sodium dodecyl sulfate (SDS) as surfactant, the DLS results indicated the systems to be monodisperse. Both the electrical conductivity of the MEs and the hydrodynamic radii of the droplets (RH) increased with water content while RH diminished as temperature increas…
Benchmarking Wilms’ tumor in multisequence MRI data: why does current clinical practice fail? Which popular segmentation algorithms perform well?
2019
Wilms' tumor is one of the most frequent malignant solid tumors in childhood. Accurate segmentation of tumor tissue is a key step during therapy and treatment planning. Since it is difficult to obtain a comprehensive set of tumor data of children, there is no benchmark so far allowing evaluation of the quality of human or computer-based segmentations. The contributions in our paper are threefold: (i) we present the first heterogeneous Wilms' tumor benchmark data set. It contains multisequence MRI data sets before and after chemotherapy, along with ground truth annotation, approximated based on the consensus of five human experts. (ii) We analyze human expert annotations and interrater varia…
Optimisation of refractory coatings realised with cored wire addition using a high-power diode laser
2005
Laser; Cladding; Refractory alloys; Factorial experiments; International audience; The objective or our research was to obtain refractory alloys using the high-power diode laser (HPDL) coating technique. After optimisation using factorial experiments, two different cladding regimes were clearly distinguished. It was also shown that a very narrow transition zone exists between the two regimes, and, inside this zone, clad layers having a satisfactory compromise between the response functions (surface aspect and cavity presence) were obtained. The main objective of our study, namely, the control of the operating parameters (geometrical and kinematical) to realise adequate coatings, without cav…
Grand canonical rate theory for electrochemical and electrocatalytic systems I: General formulation and proton-coupled electron transfer reactions
2020
A generally valid rate theory at fixed potentials is developed to treat electrochemical and electrocatalytic potential-dependent electron, proton, and proton-coupled electron reactions. Both classical and quantum reactions in adiabatic and non-adiabatic limits are treated. The applicability and new information obtained from the theory is demonstrated for the gold catalyzed acidic Volmer reaction.
Synthesis of PP-LCP graft copolymers and their compatibilizing activity for PP/LCP blends
1998
The aim of this work was the synthesis of new graft copolymers consisting of polypropylene (PP) backbones and liquid crystalline polymer (LCP) branches, to be used as compatibilizing agents for PP/LCP blends. The PP-g-LCP copolymers have been prepared by polycondensation of the monomers of a semiflexible liquid crystalline polyester (SBH 1 : 1 : 2), that is, sebacic acid (S), 4,4′-dihydroxybiphenyl (B), and 4-hydroxybenzoic acid (H) in the mole ratio of 1 : 1 : 2, carried out in the presence of appropriate amounts of a commercial acrylic-acid-functionalized polypropylene (PPAA). The polycondensation products, referred to as COPP50 and COPP70, having a calculated PPAA concentration of 50 and…
Catalytic Reaction Mechanism in Native and Mutant Catechol- O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis.
2018
Catechol- O-methyltransferase is an enzyme that catalyzes the methylation reaction of dopamine by S-adenosylmethionine, increasing the reaction rate by almost 16 orders of magnitude compared to the reaction in aqueous solution. Here, we combine the recently introduced adaptive string method and the mean reaction force method, in combination with the structural and electronic descriptors to characterize the reaction mechanism. The catalytic effect of the enzyme is addressed by the comparison of the reaction in the human wild-type enzyme, in the less effective Y68A mutant, and in aqueous solution. The influence of these different environments at different stages of the chemical process and th…
Multiphoton Absorption of Myoglobin Nitric-Oxide complex: Relaxation by D-NEMD of a Stationary State
2012
ABSTRACT: The photodissociation and geminate recombination of nitric oxide in myoglobin, under continuous illumination, is modeled computationally. The relaxation of the photon energy into the protein matrix is also considered in a single simulation scheme that mimics a complete experimental setup. The dynamic approach to non-equilibrium molecular dynamics is used, starting from a steady state, to compute its relaxation to equilibrium. Simulations are conducted for the native form of sperm whale myoglobin and for two other mutants, V68W and L29F, illustrating a fair diversity of spatial and temporal geminate recombination processes. Energy flow to the heme and immediate protein environment …
Tailoring oxide properties: An impact on adsorption characteristics of molecules and metals
2014
Abstract Both density functional theory calculations and numerous experimental studies demonstrate a variety of unique features in metal supported oxide films and transition metal doped simple oxides, which are markedly different from their unmodified counterparts. This review highlights, from the computational perspective, recent literature on the properties of the above mentioned surfaces and how they adsorb and activate different species, support metal aggregates, and even catalyse reactions. The adsorption of Au atoms and clusters on metal-supported MgO films are reviewed together with the cluster׳s theoretically predicted ability to activate and dissociate O 2 at the Au–MgO(100)/Ag(100…