Magnetic Properties of Nanoparticles of Antiferromagnetic Materials

Hyperfine Interactions - The magnetic properties of antiferromagnetic nanoparticles have been studied by Mössbauer spectroscopy and neutron scattering. Temperature series of Mössbauer...     

An effective force field for molecular dynamics simulations of dimethyl sulfone

A rigid five-site united atom model for dimethyl sulfone (DMSO₂) compatible with the GROMOS force field is parametrized and tested. The parameters were optimized with respect to experimental quantities such as liquid density, heat of vaporization, shear viscosity and excess free energy. Good agreement with pure component properties is achieved except for the static dielectric permittivity which is calculated too low. Together with the SPC model for water the new DMSO₂ model was used to study aqueous mixtures at low concentrations and compared to aqueous mixtures of DMSO. It is concluded that interaction parameters for sulfoxide oxygen are not directly transferable to sulfonyl oxygen.     

On the Brownian motion of a massive sphere suspended in a hard-sphere fluid. I. Multiple-time-scale analysis and microscopic expression for the friction coefficient

The Fokker-Planck equation governing the evolution of the distribution function of a massive Brownian hard sphere suspended in a fluid of much lighter spheres is derived from the exact hierarchy of kinetic equations for the total system via a multiple-time-scale analysis akin to a uniform expansion in powers of the square root of the mass ratio. The derivation leads to an exact expression for the friction coefficient which naturally splits into an Enskog contribution and a dynamical correction. The latter, which accounts for correlated collisions events, reduces to the integral of a time-displaced correlation function of dynamical variables linked to the collisional transfer of momentum between the infinitively heavy (i.e., immobile) Brownian sphere and the fluid particles.     

Kaon interferometry in heavy-ion collisions at the CERN SPS

K⁺K⁺ and K^–K^– correlations from S+Pb collisions at 200 GeV/c per nucleon and K⁺K⁺ correlations from p+Pb collisions at 450 GeV/c per nucleon, are presented as measured by the focusing spectrometer of the NA44 experiment at CERN. Multidimensional fits are performed in order to characterize the kaon-emission volume, which is found to be smaller than the pion-emission volume.     

Radiative cooling of fullerene anions in a storage ring

Thermionic emission from hot fullerene anions, C_N ^-, has been measured in an electrostatic storage ring for even N values from 36 to 96. The decay is quenched by radiative cooling and hence the observations give information on the intensity of thermal radiation from fullerenes. The experiments are analysed by comparison with a simulation which includes the quantisation of photon energy and the statistics of emission. Experiments with heating of the molecules with a laser beam confirm the interpretation of the observations in terms of radiative cooling and give an independent estimate of the cooling rate for C₆₀ ^-. The measured cooling rates agree in general within a factor of two with the prediction from a classical dielectric model of a thermal radiation intensity of ∼ 300 eV/s for C₆₀ at 1 400 K, scaling approximately with the 6th power of the temperature and with the number of atoms in the molecule. Received 12 March 2001 and Received in final form 12 June 2001     

Observation of a 1/t decay law for hot clusters and molecules in a storage ring

The exponential law is valid both for decay from a single quantum state into a continuum and for an ensemble maintained in thermal equilibrium. For statistical decay of an ensemble of isolated systems with a broad energy distribution, the exponential decay is replaced by a 1/t distribution. We present confirmation of this decay law by experiments with cluster anions in a small electrostatic storage ring. Deviations from the 1/t law for such an ensemble give important information on the dynamics of the systems. As examples, we present measurements revealing strong radiative cooling of anions of both metal clusters and fullerenes.     

Two-kaon correlations in central Pb+Pb collisions at 158 a GeV/c

Two-particle interferometry of positive kaons is studied in Pb+Pb collisions at mean transverse momenta approximately 0.25 and 0.91 GeV/c. A three-dimensional analysis was applied to the lower p(T) data, while a two-dimensional analysis was used for the higher p(T) data. We find that the source-size parameters are consistent with the m(T) scaling curve observed in pion-correlation measurements in the same collisions, and that the duration time of kaon emission is consistent with zero within the experimental sensitivity.     

Sensitivity enhancement in natural-abundance solid-state 33S MAS NMR spectroscopy employing adiabatic inversion pulses to the satellite transitions

The WURST (wideband uniform rate smooth truncation) and hyperbolic secant (HS) pulse elements have each been employed as pairs of inversion pulses to induce population transfer (PT) between the four energy levels in natural abundance solid-state (33)S (spin I=3/2) MAS NMR, thereby leading to a significant gain in intensity for the central transition (CT). The pair of inversion pulses are applied to the satellite transitions for a series of inorganic sulfates, the sulfate ions in the two cementitious materials ettringite and thaumasite, and the two tetrathiometallates (NH(4))(2)WS(4) and (NH(4))(2)MoS(4). These materials all exhibit (33)S quadrupole coupling constants (C(Q)) in the range 0.1-1.0 MHz, with precise C(Q) values being determined from analysis of the PT enhanced (33)S MAS NMR spectra. The enhancement factors for the WURST and HS elements are quite similar and are all in the range 1.74-2.25 for the studied samples, in excellent agreement with earlier reports on HS enhancement factors (1.6-2.4) observed for other spin I=3/2 nuclei with similar C(Q) values (0.3-1.2 MHz). Thus, a time saving in instrument time by a factor up to five has been achieved in natural abundance (33)S MAS NMR, a time saving which is extremely welcome for this important low-gamma nucleus.     

Friction tensor for a pair of Brownian particles: Spurious finite-size effects and molecular dynamics estimates

In this work, we show thatin any finite system, the binary friction tensor for two Brownian particlescannot be directly estimated from an evaluation of the microscopic Green-Kubo formula, involving the time integral of force-force autocorrelation functions. This pitfall is associated with a subtle inversion of the thermodynamic and long-time limits and leads to spurious results for the estimates of the friction matrix based on molecular dynamics simulations. Starting from a careful analysis of the coupled Langevin equations for two interacting Brownian particles, we derive a method to circumvent these effects and extract the binary friction tensor from the correlation function matrix of the instantaneous forces exerted by the bath particles on the fixed Brownian particles, and from the relaxation of the total momentum of the bath in afinite system. The general methodology is applied to the case of two hard or soft Brownian spheres in a bath of light particles. Numerical estimates of the relevant correlation functions and of the resulting self and mutual components of the matrix of friction tensors are obtained by molecular dynamics simulations for various spacings between the Brownian particles. This paper is dedicated to B. Jancovici on the occassion of his 65th birthday.     

Pulsed-field gradient nuclear magnetic resonance study of transport properties of fluid catalytic cracking catalysts

Pulsed-field gradient nuclear magnetic resonance (PFG NMR) has been applied to study molecular diffusion in industrial fluid catalytic cracking (FCC) catalysts and in USY zeolite for a broad range of molecular displacements and temperatures. The results of this study have been used to elucidate the relevance of molecular transport on various displacements for the rate of molecular exchange between catalyst particles and their surroundings. It turned out that this rate, which may determine the overall rate and selectivity of FCC process, is primarily related to the diffusion mode associated with displacements larger than the size of zeolite crystals located in the particles but smaller than the size of the particles. This conclusion has been confirmed by comparative studies of the catalytic performance of different FCC catalysts.