Search results for " bonding"
showing 10 items of 934 documents
Conformational changes in acetylcholine binding protein investigated by temperature accelerated molecular dynamics.
2014
Despite the large number of studies available on nicotinic acetylcholine receptors, a complete account of the mechanistic aspects of their gating transition in response to ligand binding still remains elusive. As a first step toward dissecting the transition mechanism by accelerated sampling techniques, we study the ligand-induced conformational changes of the acetylcholine binding protein (AChBP), a widely accepted model for the full receptor extracellular domain. Using unbiased Molecular Dynamics (MD) and Temperature Accelerated Molecular Dynamics (TAMD) simulations we investigate the AChBP transition between the apo and the agonist-bound state. In long standard MD simulations, both confo…
Silicatein conjugation inside nanoconfined geometries through immobilized NTA–Ni(ii) chelates
2013
The chemical modification and bioconjugation processes inside confined geometries by His-tagged silicatein promote sensitive changes in the polarity and surface charge density that mainly contribute to the ionic current rectification properties of the single conical nanopores.
Aminolysis of monoacetyl derivatives of 2,2′ -dihydroxydiphenylmethanes
1974
A neighboring group effect was found for the aminolysis of the second acetyl group in acetates of 2,2′-dihydroxydiphenylmethane derivatives containing a nitrophenol and a methylphenol unit. Kinetic measurements with an excess of n-butylamine in dioxane were done with 2-(2-hydroxy-3, 5-dinitrobenzyl)-4-methylphenyl acetate (1), 2-(2-hydroxy-5-nitro-benzyl)-4-methylphenyl acetate (2), and 2-(2-hydroxy-3-nitro-5-methylbenzyl)-4-methyl-phenyl acetate (3). The maximum rate was found for compound 2. When the concentration of n-butylamine was varied over a large range, the results obtained for compound 2 could be explained best, by assuming that the acetyl group in the methylphenol unit is aminoli…
Hexachlororhenate(IV) salts of organic radical cations
2005
Abstract The ionic salts ( p -rad) 2 [ReCl 6 ] ( 1 ) and ( m -rad) 2 [ReCl 6 ] ( 2 ) ( p / m -rad = 2-(4/3- N -methylpyridinium)-4,4,5,5-tetramethyl-4,5-dihydro-1 H -imidazol-1-oxyl-3- N -oxide) have been prepared and their crystal structures determined by single-crystal X-ray diffraction. The nitronyl nitroxide cations in compound 1 show a layered disposition, whereas the [ReCl 6 ] 2− units are placed between these layers. The nitronyl nitroxide cations in compound 2 adopt an hexagonal array but they do not result in layers. Bulk magnetic properties of 1 and 2 have been investigated in the temperature range 2–300 K. Both compounds show weak but significant intermolecular antiferromagnetic …
A Comparison of Special Bonding Techniques for Transmission and Distribution Cables under Normal and Fault Conditions
2021
In this article, a review of the existing special bonding techniques for medium voltage and high-voltage cables is presented. Special bonding techniques have the purpose of reducing sheath currents, thereby limiting copper losses and the reduction of the ampacity of cables. The literature review shows various bonding techniques and how these have evolved over the years thanks to new technologies. Simulations of each technique are performed in MATLAB/Simulink, to compare their strengths and drawbacks both under normal conditions and in the presence of a single-line-to-ground fault.
Detector-electrode for alpha spectrometry in water sample, numerical and early feasibility investigation toward thermocompression bonding assembly pr…
2020
International audience; This study focuses on the feasibility of a detector-electrode for direct alpha measurement in aqueous samples. Such a device could be made by adding a boron doped diamond electrode on top of a standard silicon detector, with bonding and insulating layers. The impact of these different layers has been investigated by Monte-Carlo simulation (MCNP6), to find a compromise between alpha detection of the silicon, electrode and shielding properties of the diamond. The assembly process involving thermocompression between both substrates was successfully achieved under a clean room conditions.
Thermal annealing of radiation defects in MgF2 single crystals induced by neutrons at low temperatures
2020
Abstract Primary radiation defects in ionic solids consist of Frenkel defects – pairs of defects - anion vacancies with trapped electrons (F-type centers) and interstitial ions. Upon temperature increase after irradiation, the electronic F-type centers are annealed due to recombination with mobile interstitials. Analysis of the recombination (annealing) kinetics allows us to obtain important information on the interstitial migration. At high radiation doses more complex dimer (F2-type) centers are observed in several charge states, which are well distinguished spectroscopically. We analysed here available experimental kinetics of the F2-type center annealing in MgF2 in a wide temperature ra…
Influence of complex impurity centres on radiation damage in wide-gap metal oxides
2016
Different mechanisms of radiation damage of wide-gap metal oxides as well as a dual influence of impurity ions on the efficiency of radiation damage have been considered on the example of binary ionic MgO and complex ionic–covalent $Lu_{3}Al_{5}O_{12}$ single crystals. Particular emphasis has been placed on irradiation with $\sim$2 GeV heavy ions ($^{197}Au, ^{209}Bi, ^{238}U$, fluence of 10$^{12}$ ions/cm$^{2}$) providing extremely high density of electronic excitations within ion tracks. Besides knock-out mechanism for Frenkel pair formation, the additional mechanism through the collapse of mobile discrete breathers at certain lattice places (e.g., complex impurity centres) leads to the c…
Ion diffusion-controlled thermally stimulated processes in x-ray irradiated halide crystals
2003
The ionic and ion diffusion-controlled thermally stimulated relaxation (TSR) processes in CaF2, BaF2, LiBaF3 and KBr crystals were investigated above 290 K by means of the ionic conductivity, ionic thermally stimulated depolarisation current (TSDC) and thermal bleaching techniques. Under a DC field the halide crystals store large ionic space charge. We were able to detect in CaF2, BaF2, LiBaF3 and KBr in the extrinsic ionic conductivity region a series of the ionic defect (the interstitial anion and/or anion vacancies - in fluorides; the cation vacancies - in KBr) release stages: 3-6 wide and overlapping ionic TSDC peaks. The correlated data of the ionic TSDC and the F band thermal show tha…
Radiation-induced electronic and ionic charge storage and release in sapphire
2002
Radiation-induced thermally stimulated relaxation (TSR) processes in the reduced α-Al 2 O 3 (sapphire) crystal were investigated at 290-650 K by means of the TS current (TSC), ionic depolarisation current (TSDC) and electron emission (TSEE) techniques. After thermal (ionic) polarisation of sapphire wide (∼75 K) and asymmetric ionic dipolar TSDC peak at T max 590 K (disorientation of the anion vacancy-related dipoles) was detected. This peak correlates with the wide TSEE peak at T max 615 K, the radiation-induced electrical degradation (RIED) yield rise above 550 K (T max 745 K) and the chromium emission line broadening ip ruby. Above 450-500 K the anion vacancy hopping (migration) starts. T…