Search results for "electrostatic"
showing 10 items of 134 documents
Energieverteilung der von 2, 5, 10 und 15 keV He- und Ar-Ionen an Molybd�n ausgel�sten Elektronen
1966
The energy distribution of electrons ejected from Mo by He und Ar-ions of 2, 5, 10 and 15 keV has been measured by an electrostatic analyzer of the 127° cylindrical condenser type. The relative number of faster electrons grows with increasing primary energy, but the position of the maximum of the distribution curves (1.9 eV for He and 1.7 eV for Ar) is the same for ion energies of 5, 10 and 15 keV. Only for 2 keV the maximum is shifted slightly towards lower energies.
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…
Charge-Neutral Constant pH Molecular Dynamics Simulations Using a Parsimonious Proton Buffer
2016
In constant pH molecular dynamics simulations, the protonation states of titratable sites can respond to changes of the pH and of their electrostatic environment. Consequently, the number of protons bound to the biomolecule, and therefore the overall charge of the system, fluctuates during the simulation. To avoid artifacts associated with a non-neutral simulation system, we introduce an approach to maintain neutrality of the simulation box in constant pH molecular dynamics simulations, while maintaining an accurate description of all protonation fluctuations. Specifically, we introduce a proton buffer that, like a buffer in experiment, can exchange protons with the biomolecule enabling its…
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…
Electron Emission of Pt: Experimental Study and Comparison With Models in the Multipactor Energy Range
2016
Experimental data of secondary emission yield (SEY) and electron emission spectra of Pt under electron irradiation for normal incidence and primary energies lower than 1 keV are presented. Several relevant magnitudes, as total SEY, elastic backscattering probability, secondary emission spectrum, and backscattering coefficient, are given for different primary energies. These magnitudes are compared with theoretical or semiempirical formulas commonly used in the related literature.