Search results for "Electrostatics"
showing 10 items of 67 documents
Isolated Mn-12 single-molecule magnets grafted on gold surfaces via electrostatic interactions
2005
Electrostatic interactions drive the adsorption of polycationic single-molecule magnets onto anionic monolayers self-assembled on gold surfaces. Well-isolated magnetic clusters have been deposited and characterized using scanning tunneling microscopy and X-ray photoemission spectroscopy.
Revised periodic boundary conditions: Fundamentals, electrostatics, and the tight-binding approximation
2011
Many nanostructures today are low-dimensional and flimsy, and therefore get easily distorted. Distortion-induced symmetry-breaking makes conventional, translation-periodic simulations invalid, which has triggered developments for new methods. Revised periodic boundary conditions (RPBC) is a simple method that enables simulations of complex material distortions, either classically or quantum-mechanically. The mathematical details of this easy-to-implement approach, however, have not been discussed before. Therefore, in this paper we summarize the underlying theory, present the practical details of RPBC, especially related to a non-orthogonal tight-binding formulation, discuss selected featur…
Effect of reactant spatial distribution in theA+B→0reaction kinetics in one dimension with Coulomb interaction
1996
The effect of nonequilibrium charge screening in the kinetics of the one-dimensional, diffusion-controlled $A+B\ensuremath{\rightarrow}0$ reaction between charged reactants in solids and liquids is studied. The incorrectness of the static, Debye-H\"uckel theory is shown. Our microscopic formalism is based on the Kirkwood superposition approximation for three-particle densities and the self-consistent treatment of the electrostatic interactions defined by the nonuniform spatial distribution of similar and dissimilar reactants treated in terms of the relevant joint correlation functions. Special attention is paid to the pattern formation due to a reaction-induced non-Poissonian fluctuation sp…
Long-range interactions and the role of static and dynamic correlation energy in scandium dimer
2018
The operator of electrostatic interactions was applied to determine the coefficient C5 for the 30 molecular states that arise from the interaction of two Sc (4s23d;2D); the Slater–Kirkwood formula ...
Electro-kinetics of charged-sphere suspensions explored by integral low-angle super-heterodyne laser Doppler velocimetry
2012
We investigated the flow behaviour of colloidal charged-sphere suspensions using a newly designed integral low-angle super-heterodyne laser Doppler velocimetry instrument, which combines the advantages of several previous approaches. Sample conditions ranged from strong electrostatic interactions with pronounced short-range order to individual particles with no spatial correlations. The obtained power spectra correspond to diffusion broadened velocity distributions across the complete sample cross section. The excellent performance of the instrument is highlighted in detail by the example of electro-kinetic flow of suspensions in a closed cell of a rectangular cross section. We demonstrate …
Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge
2014
Ewald summation, which has become the de facto standard for computing electrostatic interactions in biomolecular simulations, formally requires that the simulation box is neutral. For non-neutral systems the Ewald algorithm implicitly introduces a uniform background charge distribution that e ectively neutralizes the simulation box. Because a uniform distribution of counter charges typically deviates from the spatial distribution of counterions in real systems, artifacts may arise, in particular in systems with an inhomogeneous dielectric constant. Here we derive an analytical expression for the e ect of using an implicit background charge instead of explicit counterions, on the chemical po…
Surface charge, effective charge and dispersion/aggregation properties of nanoparticles
2003
A careful investigation of the relationship between surface properties and colloidal behaviour of nanometric particles in concentrated media has shed some light on the important parameters that must be controlled in order to improve the dispersion of mineral particles. Experimental methods such as rheology and osmometry reveal that the aggregation/dispersion process is not only a matter of electrostatics as stated by classical theories. In practice, the relationship between the surface charge and the state of dispersion is probably much less straightforward than generally assumed by the classical argument stating that the higher the surface charge, the higher the electrostatic repulsion bet…
Oxidation effects in antiaggregogenic properties of Epigallocatechingallate
2021
Epigallocatechin-gallate (EGCG), the most abundant flavonoid in green tea, has been extensively studied for its potential in the treatment of amyloid related disorders. This molecule was found to modulate abnormal protein self-assembly, reducing resulting cellular toxicity. EGCG is known to suppress or to slow down the aggregation processes of several proteins, thus supporting the idea that general mechanisms regulate its anti-aggregogenic effects and, interestingly, in the oxidised form it demonstrated an higher efficiency in reducing protein aggregation with respect to intact molecule. We here investigate the effects of intact and oxidized EGCG the thermal aggregation pathway of Bovine Se…
Blocking of an ion channel by a highly charged drug: Modeling the effects of applied voltage, electrolyte concentration, and drug concentration
2005
We present a simple physical model to estimate the blocked pore probability of an ion channel that can be blocked by a highly charged drug in solution. The model is inspired by recent experimental work on the blocking of the ${\mathrm{PA}}_{63}$ channel, involved in the anthrax toxin infection, by a highly charged drug [Karginov et al. PNAS 102, 15075 (2005)]. The drug binding to the pore is highly specific but the strong dependence of blocking on the applied voltage and electrolyte concentration suggests that long range electrostatic interactions are important. Since basic electrostatic concepts rather than detailed molecular models are considered, the microscopic details of the channel bl…
Direct measurements of the effects of salt and surfactant on interaction forces between colloidal particles at water-oil interfaces
2007
The forces between colloidal particles at a decane-water interface, in the presence of low concentrations of a monovalent salt (NaCl) and of the surfactant sodium dodecylsulfate (SDS) in the aqueous subphase, have been studied using laser tweezers. In the absence of electrolyte and surfactant, particle interactions exhibit a long-range repulsion, yet the variation of the interaction for different particle pairs is found to be considerable. Averaging over several particle pairs was hence found to be necessary to obtain reliable assessment of the effects of salt and surfactant. It has previously been suggested that the repulsion is consistent with electrostatic interactions between a small nu…