225 research outputs found

    Dynamics of complexation of a charged dendrimer by linear polyelectrolyte: Computer modelling

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    Brownian-dynamics simulations have been performed for complexes formed by a charged dendrimer and a long oppositely charged linear polyelectrolyte when overcharging phenomenon is always observed. After a complex formation the orientational mobility of the individual dendrimer bonds, the fluctuations of the dendrimer size, and the dendrimer rotational diffusion have been simulated. Corresponding relaxation times do not depend on the linear-chain length in a complex and are close to those for a single neutral dendrimer. At the same time fluctuations of the size of a complex are completely defined by the corresponding fluctuations of a linear polyelectrolyte size. Adsorbed polyelectrolyte practically does not feel the rotation of a dendrimer; simulated complexes may be considered as nuts with light core (dendrimer) and heavy shell (adsorbed linear polymer); the electrostatic contacts between dendrimer and oppositely charged linear polymer are easily broken due to the very fast dendrimer-size fluctuations

    Dissipative Interaction and Anomalous Surface Absorption of Bulk Phonons at a Two-Dimensional Defect in a Solid

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    We predict an extreme sensitivity to the dissipative losses of the resonant interaction of bulk phonons with a 2D defect in a solid. We show that the total resonant reflection of the transverse phonon at the 2D defect, described earlier without an account for dissipation, occurs only in the limit of extremely weak dissipation and is changed into almost total transmission by relatively weak bulk absorption. Anomalous surface absorption of the transverse phonon, when one half of the incident acoustic energy is absorbed at the 2D defect, is predicted for the case of "intermediate" bulk dissipation.Comment: 11 preprint pages, no figure

    Conformational effects in non-stoichiometric complexes of two hyperbranched molecules with a linear polyelectrolyte

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    We report results from Brownian dynamics computer simulations of systems comprised by two terminally charged hyperbranched molecules preferentially branched in the periphery, with an oppositely charged linear chain of varying length. Comparison of the findings from the present study to stoichiometric counterparts and to analogous dendrimer-based complexes, reveal that the presence of the second hyperbranched molecule incurs significant changes in the conformational characteristics of both components of the complex. Instead of step-like changes in the average size and shape of the hyperbranched component that were noted in the previously studied stoichiometric systems, a rather smooth change is observed upon increase of the length of the linear component. In addition, a markedly different behavior is also noticed in the conformational characteristics of the linear chain when compared to that in similar dendrimer-based systems. The above findings are consistent with the higher degree of deformability of the peripherally branched molecules which allow appropriate rearrangements in shape in order to accommodate the favorable Coulombic interactions between the two components of the complex. This behavior offers new insight towards the design of more efficient hyperbranched-based systems which can take advantage of the multifunctionality and the structural properties of the highly branched polymer components

    Orientational mobility and relaxation spectra of dendrimers : theory and computer simulation

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    The developed theory of the orientational mobility of individual segments of a perfectly branched dendrimer is used to calculate the relaxation spectrum of a dendrimer. Frequency dependences of NMR relaxation 1/T1 and of the nuclear Overhauser effect have been theoretically calculated from the Brownian dynamics simulation data. The dendrimer segmental orientational mobility is governed by three main relaxation processes: (i) the rotation of the dendrimer as a whole, (ii) the rotation of the dendrimer's branch originated from a given segment, and (iii) the local reorientation of the segment. The internal orientational mobility of an individual dendrimer segment depends only on the topological distance between this segment and the terminal shell of the dendrimer. Characteristic relaxation times of all processes and their contributions to the segmental mobility have been calculated. The influence of the number of generations and the number of the generation shell on the relaxation times has been studied. The correlation between the characteristic times and the calculated relaxation spectrum of the dendrimer has been established

    Three-dimensional heating and patterning dynamics of particles in microscale acoustic tweezers

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    oai:www.db-thueringen.de:dbt_mods_00053576Acoustic tweezers facilitate a noninvasive, contactless, and label-free method for the precise manipulation of micro objects, including biological cells. Although cells are exposed to mechanical and thermal stress, acoustic tweezers are usually considered as biocompatible. Here, we present a holistic experimental approach to reveal the correlation between acoustic fields, acoustophoretic motion and heating effects of particles induced by an acoustic tweezer setup. The system is based on surface acoustic waves and was characterized by applying laser Doppler vibrometry, astigmatism particle tracking velocimetry and luminescence lifetime imaging. In situ measurements with high spatial and temporal resolution reveal a three-dimensional particle patterning coinciding with the experimentally assisted numerical result of the acoustic radiation force distribution. In addition, a considerable and rapid heating up to 55 °C depending on specific parameters was observed. Although these temperatures may be harmful to living cells, counter-measures can be found as the time scales of patterning and heating are shown to be different

    Correlation Between Structure And C-Afm Contrast Of 180-Degree Domain Walls In Rhombohedral Bati03

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    Using Landau-Ginzburg-Devonshire theory we describe 180-degree domain wall structure, intrinsic energy and carrier accumulation in rhombohedral phase of BaTiO3 as a function of the wall orientation and flexoelectric coupling strength. Two types of domain wall structures (phases of the wall) exist depending on the wall orientation. The low-energy 'achiral' phase occurs in the vicinity of the {110} wall orientation and has odd polarization profile invariant with respect to inversion about the wall center. The second 'chiral' phase occurs around {211} wall orientations and corresponds to mixed parity domain walls that may be of left-handed or right-handed chirality. The transformation between the phases is abrupt, accompanied with 20-30% change of the domain wall thickness and can happen at fixed wall orientation with temperature change. We suggest that the phase transition may be detected through domain wall thickness change or by c-AFM. The structure of the domain wall is correlated to its conductivity through polarization component normal to the domain wall, which causes free carriers accumulation. Depending on the temperature and flexoelectric coupling strength relative conductivity of the wall becomes at least one order of magnitude higher than in the single-domain region, creating c-AFM contrast enhancement pronounced and detectable.Comment: 31 pages, 10 figures, Supplementary material
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