Publications by authors named "Maria Gracheva"

Nanopores in solid-state membranes have been used to detect, identify, filter, and characterize nanoparticles and biological molecules. In this work, we simulate an ionic flow through a nanopore while an ellipsoidal nanoparticle translocates through a pore. We numerically solve the Poisson-Nernst-Planck equations to obtain the ionic current values for different aspect ratios, sizes, and orientations of a translocating particle.

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Citric acid plays an ubiquitous role in the complexation of essential metals like iron and thus it has a key function making them biologically available. For this, iron(III) citrate complexes are considered among the most significant coordinated forms of ferric iron that take place in biochemical processes of all living organisms. Although these systems hold great biological relevance, their coordination chemistry has not been fully elucidated yet.

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Iron-containing pharmaceuticals, namely: (i) PreNatal with ferrous fumarate, (ii) Tardyferon® with ferrous sulfate, (iii) Fenules with water free ferrous sulfate, (iv) Iron Complex with iron glycinate, citrate, (v) Gentle Iron, (vi) Hema-Plex® and (vii) Iron Bisglycinate with iron (ferrous) bisglycinate chelate (iron compounds are given as declared by the manufactures) were studied by Fe Mössbauer spectroscopy with X-ray diffraction and magnetization measurements for analysis of the iron state. The obtained results demonstrate that the iron compound announced by the manufacturer in each pharmaceutical is not homogeneous and exists as some modifications of this compound or results of its transformation/oxidation probably due to its instability. The presence of ferrous and ferric compounds is observed, and the relative ferric iron fractions are roughly determined for each pharmaceutical product.

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Nanoscale Fe containing particles can penetrate the root apoplast. Nevertheless, cell wall size exclusion questions that for Fe mobilisation, a close contact between the membrane integrating FERRIC REDUCTASE OXIDASE (FRO) enzymes and Fe containing particles is required. Haematite nanoparticle suspension, size of 10-20 nm, characterized by Fe Mössbauer spectroscopy, TEM, ICP and SAED was subjected to Fe utilisation by the flavin secreting model plant cucumber (Cucumis sativus).

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Information on peripheral color perception is far from sufficient, since it has predominantly been obtained using small stimuli, limited ranges of eccentricities, and sophisticated experimental conditions. Our goal was to consider the possibility of facilitating technical realization of the classical method of asymmetric color matching (ACM) developed by Moreland and Cruz (1959) for assessing appearance of color stimuli in the peripheral visual field (VF). We adopted the ACM method by employing two smartphones to implement matching procedure at various eccentricities.

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Iron (Fe) is an essential cofactor for all livings. Although Fe membrane transport mechanisms often utilize Fe, uncoordinated or deliberated ferrous ions can initiate Fenton reactions. Fe citrate complexes are among the most important complexed forms of Fe especially in plants that, indeed, can undergo photoreduction.

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We use Brownian dynamics simulations to study the motion of cylindrical capsule-like particles (capsules) as they translocate through nanopores of various radii in an electrically biased silicon membrane. We find that for all pore sizes the electrostatic interaction between the particle and the pore results in the particle localization towards the pore 's center when the membrane and the particle have charges of the same sign (case 1) while in case of the opposite sign charges, the capsule prefers to stay near and along the nanopore wall (case 2). The preferential localization leads to all capsules rotating less while inside the pore compared to the bulk solution, with a larger net charge and/or particle length resulting in a smaller range of rotational movement.

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Nanoporous membranes provide an attractive approach for rapid filtering of nanoparticles at high-throughput volume, a goal useful to many fields of science and technology. Creating a device to readily separate different particles would require an extensive knowledge of particle-nanopore interactions and particle translocation dynamics. To this end, we use a multiscale model for the separation of nanoparticles by combining microscopic Brownian dynamics simulations to simulate the motion of spherical nanoparticles of various sizes and charges in a system with nanopores in an electrically biased membrane with a macroscopic filtration model accounting for bulk diffusion of nanoparticles and membrane surface pore density.

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Mössbauer spectroscopy, nuclear forward scattering, and Raman spectroscopy were applied to study redox transformations of the synthesized mixed-valence (III/V) antimony oxide. The transformations were induced by a culture of a hyperthermophilic archaeon of the genus . The applied methods allowed us to reveal the minor decrease of ca.

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Using a sample from a terrestrial hot spring (pH 6.8, 60 °C), we enriched a thermophilic microbial consortium performing anaerobic autotrophic oxidation of hydrothermal siderite (FeCO), with CO/bicarbonate as the electron acceptor and the only carbon source, producing green rust and acetate. In order to reproduce Proterozoic environmental conditions during the deposition of banded iron formation (BIF), we incubated the microbial consortium in a bioreactor that contained an unmixed anoxic layer of siderite, perfectly mixed N/CO-saturated liquid medium and microoxic (2% O) headspace.

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Article Synopsis
  • * After Ne ion irradiation at 120 keV, the structure reverts completely to the paramagnetic A1 phase, indicating a reversible transformation.
  • * The A1 to B2 phase transition occurs without diffusion across layers, while Ne irradiation leads to notable mixing between the layers.
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We develop an atomistic model of a cerium dioxide CeO nanoparticle, which we then extend to our model of a ceria nanoparticle with a varied Ce/Ce composition. For a pure CeO particle we compute the radial distribution function for all pairs of atoms in the nanoparticle, which we find is in excellent agreement with the reported experimental data. For a particle with a mixed Ce/Ce we adjust the parameters and modify the crystallization procedure to produce a realistic distribution of Ce atoms on the particle.

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Redox-active iron minerals can act as energy sources or electron-transferring mediators in microbial syntrophic associations, being important means of interspecies metabolic cooperation in sedimentary environments. Alkaline conditions alter the thermodynamic stability of iron minerals, influencing their availability for interspecies syntrophic interactions. We have modeled anaerobic alkaliphilic microbial associations in ethanol-oxidizing co-culture of an obligate syntroph Candidatus "Contubernalis alkalaceticum" and a facultative lithotroph Geoalkalibacter ferrihydriticus, which is capable of dissimilatory Fe(III) reduction and homoacetogenic oxidation of Fe(II) with CO.

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The ability to separate proteins is desirable for many fields of study, and nanoporous membranes may offer a method for rapid protein filtration at high throughput volume, provided there is an understanding of the protein dynamics involved. In this work, we use Brownian dynamics simulations to study the motion of coarse-grained proteins insulin and ubiquitin in an electrically biased membrane. In our model, the protein is subjected to various biases applied to the silicon membrane equipped with a nanopore of different radii.

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In this work, the ionic current blockades due to the translocation of a neutral spherical nanoparticle through a nanopore in a solid state membrane are computed. We use a Brownian dynamics approach, in conjunction with a full three-dimensional self-consistent solution of the Poisson-Nernst-Planck and Navier-Stockes system of equations to describe realistic ionic current response arising due to the random motion of a nanoparticle through a nanopore. We find that in addition to the usual geometric blockade, the variations of the current along the axis of the pore are largely caused by a concentration polarization induced by the presence of the translocating nanoparticle in the nanopore while the current changes in the radial (perpendicular to the axis) direction occur because of the local build up of the ionic charge between the particle and the nanopore surface.

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Silicon nanomembranes are ultrathin, highly permeable, optically transparent and biocompatible substrates for the construction of barrier tissue models. Trans-epithelial/endothelial electrical resistance (TEER) is often used as a non-invasive, sensitive and quantitative technique to assess barrier function. The current study characterizes the electrical behavior of devices featuring silicon nanomembranes to facilitate their application in TEER studies.

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We study the movement of a polymer attached to a large protein inside a nanopore in a thin silicon dioxide membrane submerged in an electrolyte solution. We use Brownian dynamics to describe the motion of a negatively charged polymer chain of varying lengths attached to a neutral protein modeled as a spherical bead with a radius larger than that of the nanopore, allowing the chain to thread the nanopore but preventing it from translocating. The motion of the protein-polymer complex within the pore is also compared to that of a freely translocating polymer.

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We theoretically study how the electro-osmotic fluid velocity in a charged cylindrical nanopore in a thin solid state membrane depends on the pore's geometry, membrane charge, and electrolyte concentration. We find that when the pore's length is comparable to its diameter, the velocity profile develops a concave shape with a minimum along the pore axis unlike the situation in very long nanopores with a maximum velocity along the central pore axis. This effect is attributed to the induced pressure along the nanopore axis due to the fluid flow expansion and contraction near the exit or entrance to the pore and to the reduction of electric field inside the nanopore.

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Protein filtration is important in many fields of science and technology such as medicine, biology, chemistry, and engineering. Recently, protein separation and filtering with nanoporous membranes has attracted interest due to the possibility of fast separation and high throughput volume. This, however, requires understanding of the protein's dynamics inside and in the vicinity of the nanopore.

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In this work, we theoretically study the interaction between a solid state membrane equipped with a nanopore and a tethered, negatively charged polymer chain subjected to a time-dependent applied electrolyte bias. In order to describe the movement of the chain in the biomolecule-membrane system immersed in an electrolyte solution, Brownian dynamics is used. We show that we can control the polymer's equilibrium position with various applied electrolyte biases: for a sufficiently positive bias, the chain extends inside the pore, and the removal of the bias causes the polymer to leave the pore.

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The influence of monocular spatial cues on the vergence eye movements was studied in two series of experiments: (I) the subjects were viewing a 3-D video and also its 2-D version-binocularly and monocularly; and (II) in binocular and monocular viewing conditions, the subjects were presented with stationary 2-D stimuli containing or not containing some monocular indications of spatial arrangement. The results of the series (I) showed that, in binocular viewing conditions, the vergence eye movements were only present in the case of 3-D but not 2-D video, while in the course of monocular viewing of 2-D video, some regular vergence eye movements could be revealed, suggesting that the occluded eye position could be influenced by the spatial organization of the scene reconstructed on the basis of the monocular depth information provided by the viewing eye. The data obtained in series (II), in general, seem to support this hypothesis.

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Nanochannels made in solid-state materials are used for various applications such as nanoparticle separation or DNA manipulation. In this work we examine the effects of the electric and dielectrophoretic forces on a charged nanoparticle confined in a nanochannel. To this end, we solve the Poisson equation for the nanochannel with a wedgelike geometry and consider how channel geometry and electrolyte concentration affect the electrostatic potential distribution and forces acting on nanoparticles of various sizes.

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The resistive-pulse technique has been used to detect and size objects which pass through a single pore. The amplitude of the ion current change observed when a particle is in the pore is correlated with the particle volume. Up to date, however, the resistive-pulse approach has not been able to distinguish between objects of similar volume but different shapes.

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We study the applicability of an electrically tunable nanoporous semiconductor membrane for the separation of nanoparticles by charge. We show that this type of membrane can overcome one of the major shortcomings of nanoporous membrane applications for particle separation: the compromise between membrane selectivity and permeability. The computational model that we have developed describes the electrostatic potential distribution within the system and tracks the movement of the filtered particle using Brownian dynamics while taking into consideration effects from dielectrophoresis, fluid flow, and electric potentials.

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