Search results for "pero"
showing 10 items of 3365 documents
Magnetic field tuning of the smart materials domain structure
1998
The investigation of the behavior of the ferroelectric phase transition with magnetic filed tuning and concentration change is highly attractive owing to the possibility to prepare alloying samples and to predict theoretically the parameters of the magnetic field and concentration response at relatively small concentrations. These parameters may be extracted from the equation of states of the perovskite under investigation in the assumption of the linear response. The study of the movement of the paraelectric - ferroelectric interphase boundary in (Ba,Sr)TiO 3 with concentration change and in constant magnetic fields is provided in the framework of the mean-field theory. The analytical solu…
First-Principles Simulation of Substitutional Defects in Perovskites
2000
The results of supercell calculations of electronic structure and related properties of substitutional impurities in perovskite oxides KNbO3 and KTaO3 are discussed. For Fe impurities in KNbO3, the results obtained in the local density approximation (LDA) and in the LDA+U approach (that allows an ad hoc treatment of nonlocality in exchange-correlation) are compared, and different impurity charge configurations are discussed. The study of off-centre Li defects in incipient ferroelectric KTaO3 have been done by the appropriately parametrized Intermediate Neglect of Differential Overlap (INDO) method. The interaction energies of two off-centre impurities in different relative configurations ar…
Theoretical Prediction and Experimental Confirmation of Charge Transfer Vibronic Excitons and Their Phase in ABO3 Perovskite Crystals
2002
AbstractThe current theoretical and experimental knowledge of new polaronic-type excitons in ferroelectric oxides - charge transfer vibronic excitons (CTVE) is discussed. It is shown that quantum chemical Hartree-Fock-type calculations using a semiempirical Intermediate Neglect of Differential Overlap (INDO) method (modified for ionic/partly ionic solids) as well as photoluminescence studies in ferroelectric oxygen-octahedral perovskites confirm the CTVE existence. Our INDO calculations for KTaO3 and KNbO3 have demonstrated that the triplet exciton is a triad centre containing one active O atom and two Ta atoms sitting on the opposite sites from this O atom. The total energy of a system is …
Dielectric investigation of lead‐free perovskite strontium titanate with 25% bismuth ceramics
2009
In this work lead-free 0.75SrTiO3-0.25BiTiO3 ceramics have been investigated in broad frequency range. Obtained results showed pronounced dispersion below room temperature typical for the dipolar glasses. The calculated relaxation time distribution function broadens toward longest relaxation times part on cooling. The obtained most probable relaxation time diverges according to the Vogel-Fulcher relationship with the following parameters: dipole activation energy EA=2123 K, glassy state temperature T0=52.7 K, shortest relaxation time, referring to dipole relaxations at very high temperatures, τ0=2.1·10–14 s. (© 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Comparative study of [001] surface relaxations of perovskite titanates
1998
Surface relaxations of the cubic perovskite SrTiO and BaTiO crystals have been studied in the framework of the shell model. The 33 positions of atoms in several surface layers embedded into the electrostatic field of the remainder of the crystal were calculated. Ti 4q , Sr 2q ,B a 2q and O 2y ions in six near-surface layers are displaced differently from their crystalline sites. Such effects create the so-called surface rumpling, a dipole moment and the electric field in the near-surface region. Calculated atomic displacements were compared with the LEED experimental data and showed good agreement. Our simulations have demonstrated that the cubic perovskite SrTiO crystals 3 reveal surface p…
Decipher the mechanisms of protein conformational changes induced by nucleotide binding through free-energy landscape analysis: ATP binding to Hsp70.
2013
ATP regulates the function of many proteins in the cell by transducing its binding and hydrolysis energies into protein conformational changes by mechanisms which are challenging to identify at the atomic scale. Based on molecular dynamics (MD) simulations, a method is proposed to analyze the structural changes induced by ATP binding to a protein by computing the effective free-energy landscape (FEL) of a subset of its coordinates along its amino-acid sequence. The method is applied to characterize the mechanism by which the binding of ATP to the nucleotide-binding domain (NBD) of Hsp70 propagates a signal to its substrate-binding domain (SBD). Unbiased MD simulations were performed for Hsp…
Human Inducible Hsp70: Structures, Dynamics, and Interdomain Communication from All-Atom Molecular Dynamics Simulations
2015
The 70 kDa human heat shock protein is a major molecular chaperone involved in de novo folding of proteins in vivo and refolding of proteins under stress conditions. Hsp70 is related to several "misfolding diseases" and other major pathologies, such as cancer, and is a target for new therapies. Hsp70 is comprised of two main domains: an N-terminal nucleotide binding domain (NBD) and a C-terminal substrate protein binding domain (SBD). The chaperone function of Hsp70 is based on an allosteric mechanism. Binding of ATP in NBD decreases the affinity of the substrate for SBD, and hydrolysis of ATP is promoted by binding of polypeptide segments in the SBD. No complete structure of human Hsp70 is…
Impact of Pulsed Electric Fields on Enzymes
2017
International audience; Pulsed electric field (PEF) processing has emerged as a promising technology in the development of tailor-made processes to effectively control the enzyme activity. It has been proven as an effective technique for the preservation of food products as it can result in substantial inactivation of most undesirable enzymes. When compared to microbial inactivation, however, large specific energy inputs are required to inactivate enzymes. The existing evidence suggests that PEF can also stimulate the activity of beneficial enzymes at low intense treatments. The PEF affects enzyme activity by changing mainly the secondary (α-helix, β-sheets, etc.), tertiary (spatial conform…
A constitutive 70 kDa heat-shock protein is localized on the fibres of spindles and asters at metaphase in an ATP-dependent manner: A new chaperone r…
2001
In the present study, double immunofluorescence and immunoblot analysis have been used to show that centrosomes, isolated from Paracentrotus lividus sea urchin embryos at the first mitotic metaphase, contain the constitutive chaperone, heat-shock protein (HSP) 70. More specifically, we demonstrate that centrosomes contain only the HSP70-d isoform, which is one of the four isoforms identified in P. lividus . We also provide evidence that p34(cell division control kinase-2) and t complex polypeptide-1 (TCP-1) α, a subunit of the TCP-1 complex, are localized on the centrosomes. Furthermore, inhibition of TCP-1 in vivo, via microinjecting an anti-(TCP-1α) antibody into P. lividus eggs before fe…
Segregation of copper oxide on calcium copper titanate surface induced by Graphene Oxide for Water splitting applications
2020
Abstract Photoelectrochemical cells (PEC) are promising devices for hydrogen production via sunlight energy. One of the important challenges in this area is to design photoactive electrodes able to absorb visible light. A good photoelectrochemical behavior depends on the presence of surface active sites to photogenerate current at the lower possible potential for water splitting. Recent investigations in this field are focusing on perovskite materials such as CaCu3Ti4O12 (CCTO) as visible light active electrode due its outstanding structure in which CCTO encloses in its structure a visible light absorbance component (CuO). The presence CuO on the material surface is mainly responsible for t…