144 research outputs found
Poly(acrylic acid)-coated iron oxide nanoparticles : quantitative evaluation of the coating properties and applications for the removal of a pollutant dye
In this work, 6 to 12 nm iron oxide nanoparticles were synthesized and coated
with poly(acrylic acid) chains of molecular weight 2100 g/mol. Based on a
quantitative evaluation of the dispersions, the bare and coated particles were
thoroughly characterized. The number densities of polymers adsorbed at the
particle surface and of available chargeable groups were found to be 1.9 +/-
0.3 nm-2 and 26 +/- 4 nm-2, respectively. Occurring via a multi-site binding
mechanism, the electrostatic coupling leads to a solid and resilient anchoring
of the chains. To assess the efficacy of the particles for pollutant
remediation, the adsorption isotherm of methylene blue molecules, a model of
pollutant, was determined. The excellent agreement between the predicted and
measured amounts of adsorbed dyes suggests that most carboxylates participate
to the complexation and adsorption mechanisms. An adsorption of 830 mg/g was
obtained. This quantity compares well with the highest values available for
this dye.Comment: 14 pages 5 figures, accepted 06-Dec-2012; Journal of Colloid and
Interface Science (2013
Structure factors of harmonic and anharmonic Fibonacci chains by molecular dynamics simulations
The dynamics of quasicrystals is characterized by the existence of phason
excitations in addition to the usual phonon modes. In order to investigate
their interplay on an elementary level we resort to various one-dimensional
model systems. The main observables are the static, the incoherent, and the
coherent structure factor, which are extracted from molecular dynamics
simulations. For the validation of the algorithms, results for the harmonic
periodic chain are presented. We then study the Fibonacci chain with harmonic
and anharmonic interaction potentials. In the dynamic Fibonacci chain
neighboring atoms interact by double-well potentials allowing for phason flips.
The difference between the structure factors of the dynamic and the harmonic
Fibonacci chain lies in the temperature dependence of the phonon line width. If
a bias is introduced in the well depth, dispersionless optic phonon bands split
off.Comment: 12 pages, 15 figure
Influence of the Environment Fluctuations on Incoherent Neutron Scattering Functions
In extending the conventional dynamic models, we consider a simple model to
account for the environment fluctuations of particle atoms in a protein system
and derive the elastic incoherent structure factor (EISF) and the incoherent
scattering correlation function C(Q,t) for both the jump dynamics between sites
with fluctuating site interspacing and for the diffusion inside a fluctuating
sphere. We find that the EISF of the system (or the normalized elastic
intensity) is equal to that in the absence of fluctuations averaged over the
distribution of site interspacing or sphere radius a. The scattering
correlation function is ,
where the average is taken over the Q-dependent effective distribution of
relaxation rates \lambda_n(a) and \psi(t) is the correlation function of the
length a. When \psi(t)=1, the relaxation of C(Q,t) is exponential for the jump
dynamics between sites (since \lambda_n(a) is independent of a) while it is
nonexponential for diffusion inside a sphere.Comment: 7 pages, 7 eps figure
Phase behaviour in the LiBH4-LiBr system and structure of the anion-stabilised fast ionic, high temperature phase
The fast ionic, high temperature (HT) phase of LiBH4 can be stabilised by Br¯ substitution. Lithium borohydride bromide compounds, Li(BH4)1-xBrx have been synthesized mechanochemically, with and without thermal treatment and the resulting phase behaviour determined as a function of composition. Single phase materials exist for 0.29 ≤ x ≤ 0.50 with conductivity two orders of magnitude higher than LiBH4 at 313 K. Powder neutron diffraction has been used to resolve the details of the crystal structure of one such compound. These demonstrate that 7Li(11BD4)2/3Br1/3 retains the HT structure (hexagonal space group P63mc, a ≈ 4.2 Å, c ≈ 6.7 Å) from 293-573 K. The borohydride bromide exhibits considerable static and dynamic disorder, the latter invoking complex rotational motion of the (BH4)¯ anions
Molecular dynamics of a short range ordered smectic phase nanoconfined into porous silicon
4-n-octyl-4-cyanobiphenyl (8CB) has been recently shown to display an unusual
sequence of phases when confined into porous silicon (PSi). The gradual
increase of oriented short-range smectic (SRS) correlations in place of a phase
transition has been interpreted as a consequence of the anisotropic quenched
disorder induced by confinement in PSi. Combining two quasielastic neutron
scattering experiments with complementary energy resolutions, we present the
first investigation of the individual molecular dynamics of this system. A
large reduction of the molecular dynamics is observed in the confined liquid
phase, as a direct consequence of the dynamical boundary conditions imposed by
the confinement. Temperature fixed window scans (FWS) reveal a continuous
'glass-like' reduction of the molecular dynamics of the confined liquid and SRS
phases on cooling down to 250 K, where a solid-like behavior is finally reached
by a two steps crystallization process
Multiple-scattering effects on incoherent neutron scattering in glasses and viscous liquids
Incoherent neutron scattering experiments are simulated for simple dynamic
models: a glass (with a smooth distribution of harmonic vibrations) and a
viscous liquid (described by schematic mode-coupling equations). In most
situations multiple scattering has little influence upon spectral
distributions, but it completely distorts the wavenumber-dependent amplitudes.
This explains an anomaly observed in recent experiments
Solvent contribution to the stability of a physical gel characterized by quasi-elastic neutron scattering
The dynamics of a physical gel, namely the Low Molecular Mass Organic Gelator
{\textit Methyl-4,6-O-benzylidene- -D-mannopyranoside (-manno)}
in water and toluene are probed by neutron scattering. Using high gelator
concentrations, we were able to determine, on a timescale from a few ps to 1
ns, the number of solvent molecules that are immobilised by the rigid network
formed by the gelators. We found that only few toluene molecules per gelator
participate to the network which is formed by hydrogen bonding between the
gelators' sugar moieties. In water, however, the interactions leading to the
gel formations are weaker, involving dipolar, hydrophobic or
interactions and hydrogen bonds are formed between the gelators and the
surrounding water. Therefore, around 10 to 14 water molecules per gelator are
immobilised by the presence of the network. This study shows that neutron
scattering can give valuable information about the behaviour of solvent
confined in a molecular gel.Comment: Langmuir (2015
Quasielastic small-angle neutron scattering from heavy water solutions of cyclodextrins
We present a model for quasielastic neutron scattering (QENS) by an aqueous solution of compact and inflexible molecules. This model accounts for time-dependent spatial pair correlations between the atoms of the same as well as of distinct molecules and includes all coherent and incoherent neutron scattering contributions. The extension of the static theory of the excluded volume effect [A. K. Soper, J. Phys.: Condens. Matter 9, 2399 (1997)] to the time-dependent (dynamic) case allows us to obtain simplified model expressions for QENS spectra in the low Q region in the uniform fluid approximation. The resulting expressions describe the quasielastic small-angle neutron scattering (QESANS) spectra of D(2)O solutions of native and methylated cyclodextrins well, yielding in particular translational and rotational diffusion coefficients of these compounds in aqueous solution. Finally, we discuss the full potential of the QESANS analysis (that is, beyond the uniform fluid approximation), in particular, the information on solute-solvent interactions (e.g., hydration shell properties) that such an analysis can provide, in principle
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