955 research outputs found
Aggregates relaxation in a jamming colloidal suspension after shear cessation
The reversible aggregates formation in a shear thickening, concentrated
colloidal suspension is investigated through speckle visibility spectroscopy, a
dynamic light scattering technique recently introduced [P.K. Dixon and D.J.
Durian, Phys. Rev. Lett. 90, 184302 (2003)]. Formation of particles aggregates
is observed in the jamming regime, and their relaxation after shear cessation
is monitored as a function of the applied shear stress. The aggregates
relaxation time increases when a larger stress is applied. Several phenomena
have been proposed to interpret this behavior: an increase of the aggregates
size and volume fraction, or a closer packing of the particles in the
aggregates.Comment: 7 pages, 7 figures; added figures included in the pdf versio
Silica nanowires templated by amyloid-like fibrils
Many peptides self-assemble to form amyloid fibrils. We previously explored the sequence propensity to form amyloid using variants of a designed peptide with sequence KFFEAAAKKFFE. These variant peptides form highly stable amyloid fibrils with varied lateral assembly and are ideal to template further assembly of non-proteinaceous material. Herein, we show that the fibrils formed by peptide variants can be coated with a layer of silica to produce silica nanowires using tetraethyl-orthosilicate. The resulting nanowires were characterized using electron microscopy (TEM), X-ray fiber diffraction, FTIR and cross-section EM to reveal a nanostructure with peptidic core. Lysine residues play a role in templating the formation of silica on the fibril surface and, using this library of peptides, we have explored the contributions of lysine as well as arginine to silica templating, and find that sequence plays an important role in determining the physical nature and structure of the resulting nanowires
Direct observation of charge inversion by multivalent ions as a universal electrostatic phenomenon
We have directly observed reversal of the polarity of charged surfaces in
water upon the addition of tri- and quadrivalent ions using atomic force
microscopy. The bulk concentration of multivalent ions at which charge
inversion reversibly occurs depends only very weakly on the chemical
composition, surface structure, size and lipophilicity of the ions, but is
dominated by their valence. These results support the theoretical proposal that
spatial correlations between ions are the driving mechanism behind charge
inversion.Comment: submitted to PRL, 26-04-2004 Changed the presentation of the theory
at the end of the paper. Changed small error in estimate of prefactor ("w" in
first version) of equation
Direct Wolf summation of a polarizable force field for silica
We extend the Wolf direct, pairwise r^(-1) summation method with spherical
truncation to dipolar interactions in silica. The Tangney-Scandolo interatomic
force field for silica takes regard of polarizable oxygen atoms whose dipole
moments are determined by iteration to a self-consistent solution. With Wolf
summation, the computational effort scales linearly in the system size and can
easily be distributed among many processors, thus making large-scale
simulations of dipoles possible. The details of the implementation are
explained. The approach is validated by estimations of the error term and
simulations of microstructural and thermodynamic properties of silica.Comment: See http://link.aip.org/link/?JCP/132/194109 - 8 pages, 6 figures.
Changes in v3: Copyright notice added, minor typographical changes. Changes
in v2: 1. Inserted Paragraph in Sec. IV B describing the limitations of the
TS potential. 2. We corrected transcription errors in Tab. II, and adjusted
the deviation percentages mentioned in Sec. IV B, first paragraph,
accordingl
Water adsorption on amorphous silica surfaces: A Car-Parrinello simulation study
A combination of classical molecular dynamics (MD) and ab initio
Car-Parrinello molecular dynamics (CPMD) simulations is used to investigate the
adsorption of water on a free amorphous silica surface. From the classical MD
SiO_2 configurations with a free surface are generated which are then used as
starting configurations for the CPMD.We study the reaction of a water molecule
with a two-membered ring at the temperature T=300K. We show that the result of
this reaction is the formation of two silanol groups on the surface. The
activation energy of the reaction is estimated and it is shown that the
reaction is exothermic.Comment: 12 pages, 6 figures, to be published in J. Phys.: Condens. Matte
Molecular dynamics simulation of nanocolloidal amorphous silica particles: Part II
Explicit molecular dynamics simulations were applied to a pair of amorphous
silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte.
Mean forces acting between the pair of silica nanoparticles were extracted at
four different background electrolyte concentrations. Dependence of the
inter-particle potential of mean force on the separation and the silicon to
sodium ratio, as well as on the background electrolyte concentration, are
demonstrated. The pH was indirectly accounted for via the ratio of silicon to
sodium used in the simulations. The nature of the interaction of the
counter-ions with charged silica surface sites (deprotonated silanols) was also
investigated. The effect of the sodium double layer on the water ordering was
investigated for three Si:Na+ ratios. The number of water molecules trapped
inside the nanoparticles was investigated as the Si:Na+ ratio was varied.
Differences in this number between the two nanoparticles in the simulations are
attributed to differences in the calculated electric dipole moment. The
implications of the form of the potentials for aggregation are also discussed.Comment: v1. 33 pages, 7 figures (screen-quality PDF), submitted to J. Chem.
Phys v2. 15 pages, 4 tables, 6 figures. Content, author list and title
changed; single space
A provisional database for the silicon content of foods in the United Kingdom
Si may play an important role in bone formation and connective tissue metabolism. Although biological interest in this element has recently increased, limited literature exists on the Si content of foods. To further our knowledge and understanding of the relationship between dietary Si and human health, a reliable food composition database, relevant for the UK population, is required. A total of 207 foods and beverages, commonly consumed in the UK, were analysed for Si content. Composite samples were analysed using inductively coupled plasma–optical emission spectrometry following microwave-assisted digestion with nitric acid and H2O2. The highest concentrations of Si were found in cereals and cereal products, especially less refined cereals and oat-based products. Fruit and vegetables were highly variable sources of Si with substantial amounts present in Kenyan beans, French beans, runner beans, spinach, dried fruit, bananas and red lentils, but undetectable amounts in tomatoes, oranges and onions. Of the beverages, beer, a macerated whole-grain cereal product, contained the greatest level of Si, whilst drinking water was a variable source with some mineral waters relatively high in Si. The present study provides a provisional database for the Si content of UK foods, which will allow the estimation of dietary intakes of Si in the UK population and investigation into the role of dietary Si in human health.<br /
Simultaneous Measurement of Normal and Friction Forces Using a Cantilever-Based Optical Interfacial Force Microscope
We measured normal and friction forces simultaneously using a recently developed cantilever-based optical interfacial force microscope (COIFM) technique for studies of interfacial structures and mechanical properties of nanoscale materials. We derived how the forces can be incorporated into the detection signal using the classical Euler equation for beams. A lateral modulation with the amplitude of one nanometers was applied to create the friction forces between tip and sample. We demonstrated its capability by measuring normal and friction forces of interfacial water at the molecular scale over all distance ranges
Temperature control in molecular dynamic simulations of non-equilibrium processes
Thermostats are often used in various condensed matter problems, e.g. when a biological molecule undergoes a transformation in a solution, a crystal surface is irradiated with energetic particles, a crack propagates in a solid upon applied stress, two surfaces slide with respect to each other, an excited local phonon dissipates its energy into a crystal bulk, and so on. In all of
these problems, as well as in many others, there is an energy transfer between different local parts of the entire system kept at a constant temperature. Very often, when modelling such processes using molecular dynamics simulations, thermostatting is done using strictly
equilibrium approaches serving to describe the NV T ensemble. In this paper we critically discuss the applicability of such approaches to non-equilibrium problems, including those mentioned above, and stress that the correct temperature control can only be achieved if the
method is based on the generalized Langevin equation (GLE). Specifically, we emphasize that a meaningful compromise between computational efficiency and a physically appropriate implementation of the NV T thermostat can be achieved, at least for solid state and surface
problems, if the so-called stochastic boundary conditions (SBC), recently derived from the GLE (Kantorovich and Rompotis 2008 Phys. Rev. B 78 094305), are used. For SBC, the Langevin thermostat is only applied to the outer part of the simulated fragment of the entire system which
borders the surrounding environment (not considered explicitly) serving as a heat bath. This point is illustrated by comparing the performance of the SBC and some of the equilibrium thermostats in two problems: (i) irradiation of the Si(001) surface with an energetic CaF2
molecule using an ab initio density functional theory based method, and (ii) the tribology of two amorphous SiO2 surfaces coated with self-assembled monolayers of methyl-terminated hydrocarbon alkoxylsilane molecules using a classical atomistic force field. We discuss the
differences in behaviour of these systems due to applied thermostatting, and show that in some cases a qualitatively different physical behaviour of the simulated system can be obtained if an equilibrium thermostat is used
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