Role of the single-particle dynamics in the transverse current autocorrelation function of a liquid metal.

A recent simulation study of the transverse current autocorrelation of the Lennard-Jones fluid [Guarini et al., Phys. Rev.

Universal Matsubara time decay of quantum autocorrelations for Boltzmann particles.

The general properties of time dependent autocorrelations in many-body quantum systems are here analyzed at thermodynamic equilibrium in the Boltzmann canonical ensemble at temperature T, by means of the exponential expansion theory (EET). It is shown that the Kubo-Martin-Schwinger (KMS) symmetry applied to the exponential expansion of the correlation leads to the existence of two different sets of decay modes (channels) here indicated as "Matsubara modes" and "system modes," respectively. The Matsubara modes are a series of pure decay channels with time constants representing a direct action of the thermostat upon the correlation, with a characteristic principal decay time τ_{1}=ℏ/(2πk_{B}T), where ℏ and k_{B} are the Planck and Boltzmann constants, and T is the temperature.

Density and time scaling effects on the velocity autocorrelation function of quantum and classical dense fluid para-hydrogen.

We report the results of a ring polymer molecular dynamics study of the Kubo velocity autocorrelation function of a quantum fluid as para-hydrogen aimed at the comparison with its classical counterpart. Quite different density conditions were considered for both the classical and quantum cases, in order to compare the two systems before and after the dynamical crossover typically undergone by the velocity autocorrelation function (VAF) of fluids at densities around the triple point, where the shape of the function changes from a monotonic to an oscillatory behavior with a negative minimum. A detailed study of the phase diagram of classical para-hydrogen was necessary for a reasonable choice of the classical states to be taken into consideration, in the spirit of the classical principle of corresponding states.

A high-flux upgrade for the BRISP spectrometer at ILL.

To date, the BRISP spectrometer represents the state-of-the-art for every instrument aiming to perform Brillouin neutron scattering. Exploiting accurate ray-tracing McStas simulations, we investigate an improved configuration of the BRISP primary spectrometer to provide a higher flux at the sample position, while preserving all the present capabilities of the instrument. This configuration is based on a neutron guide system and is designed to fit the instrument platform with no modifications of the secondary spectrometer.

Density of states and dynamical crossover in a dense fluid revealed by exponential mode analysis of the velocity autocorrelation function.

Extending a preceding study of the velocity autocorrelation function (VAF) in a simulated Lennard-Jones fluid [Phys. Rev. E 92, 042166 (2015)PLEEE81539-375510.

Density of states from mode expansion of the self-dynamic structure factor of a liquid metal.

We show that by exploiting multi-Lorentzian fits of the self-dynamic structure factor at various wave vectors it is possible to carefully perform the Q→0 extrapolation required to determine the spectrum Z(ω) of the velocity autocorrelation function of a liquid. The smooth Q dependence of the fit parameters makes their extrapolation to Q=0 a simple procedure from which Z(ω) becomes computable, with the great advantage of solving the problems related to resolution broadening of either experimental or simulated self-spectra. Determination of a single-particle property like the spectrum of the velocity autocorrelation function turns out to be crucial to understanding the whole dynamics of the liquid.

Time dependence of the velocity autocorrelation function of a fluid: An eigenmode analysis of dynamical processes.

The velocity autocorrelation function (VAF), a key quantity in the atomic-scale dynamics of fluids, has been the first paradigmatic example of a long-time tail phenomenon, and much work has been devoted to detecting such long-lasting correlations and understanding their nature. There is, however, much more to the VAF than simply the evidence of this long-time dynamics. A unified description of the VAF from very short to long times, and of the way it changes with varying density, is still missing.

Exponential series expansion for correlation functions of many-body systems.

We demonstrate that in Hamiltonian many-body systems at equilibrium, any kind of time dependent correlation function c(t) can always be expanded in a series of (complex) exponential functions of time when its Laplace transform C̃(z) has single poles. The characteristic frequencies can be identified as the eigenfrequencies of the correlation. This is done without introducing the concepts of fluctuating forces and memory functions, due to Mori and Zwanzig and extensively used in the literature in the last decades.

Comment on 'An effective fitting scheme for the dynamic structure of pure liquids'.

The occurrence of a propagation gap in the acoustic excitations of a liquid is excluded by Wax and Bryk (2013 J. Phys.: Condens.

Expansion in Lorentzian functions of spectra of quantum autocorrelations.

We show that in a quantum mechanical many-body system of Boltzmann particles having space inversion symmetry the spectrum of the autocorrelation function of a local observable can always be given, similarly to the classical case [Phys. Rev. E 85, 022102 (2012)], in terms of a series of Lorentzian functions multiplied by the proper quantum detailed balance factor.

Exact exponential function solution of the generalized Langevin equation for autocorrelation functions of many-body systems.

We show that an exact solution of the generalized Langevin equation (GLE) for the autocorrelations of a many-body classical system can be given in an exponential functionality (EF) form. As a consequence, the power spectrum of the correlation has a Lorentzian functionality, i.e.

Orientational and translational correlations of liquid methane over the nanometer-picosecond scales by molecular dynamics simulation and inelastic neutron scattering.

Five models for the site-site intermolecular pair interactions of methane are compared in some detail and used to investigate both structural and dynamical properties of the dense liquid deuteromethane by means of molecular dynamics (MD) simulations. The orientational distribution probabilities of molecular pairs are carefully analyzed for each anisotropic potential model. We propose a revision of existing classification methods used to group the innumerable relative orientations of methane-methane pairs into six basic geometries.

Characteristic times in the nanometer-picosecond translational collective dynamics of molecular liquids.

Molecular-dynamics calculations of the translational dynamic structure factor in liquid CO2 and CD4 are analyzed by means of the generalized Langevin equation for the intermediate scattering function in the second-order memory function approximation. We give a rigorous general relation among the decay times of the memory and the lifetimes of the modes of the density-density correlation function. The comparison of the various characteristic times among them and with the collision time, carried out as a function of the wave vector, reveals strong relationships between the memory relaxation and the density-density correlation modes, some of which have purely "collisional" and other "collective" character.

Inelastic neutron scattering and molecular dynamics determination of the interaction potential in liquid CD4.

Anisotropic interactions of liquid CD4 are studied in detail by comparison of inelastic neutron Brillouin scattering data with molecular dynamics simulations using up to four different models of the methane site-site potential. We demonstrate that the experimental dynamic structure factor S(Q,omega) acts as a highly discriminating quantity for possible interaction schemes. In particular, the Q evolution of the spectra enables a selective probing of the short- and medium-range features of the anisotropic potentials.

Collective acoustic modes as renormalized damped oscillators: unified description of neutron and x-ray scattering data from classical fluids.

In the Q range where inelastic x-ray and neutron scattering are applied to the study of acoustic collective excitations in fluids, various models of the dynamic structure factor S(Q, omega) generalize in different ways the results obtained from linearized-hydrodynamics theory in the Q-->0 limit. Here we show that the models most commonly fitted to experimental S(Q, omega) spectra can be given a unified formulation. In this way, direct comparisons among the results obtained by fitting different models become now possible to a much larger extent than ever.

Experimental studies of the ortho-toluidine glass transition.

The thermodynamic and dynamics proprieties of ortho-toluidine, in the vicinity of a glass transition, have been studied by calorimetric and by two light scattering techniques, depolarized light scattering and time-resolved optical Kerr effect. Differential scanning microcalorimetry clearly detects a glass transition in o-toluidine and it measures some thermodynamics critical parameters, in particular, the transition temperature. The light scattering data have been analyzed according to the mode-coupling theory.

Structure of gaseous Kr in the low-q region by neutron scattering and interaction potentials.

Accurate experimental information on the long-range triplet interactions in noble fluids, as well as on the two-body potential, can be obtained from the low-density behavior of the static structure factor S(q) in the small-q region. The results here reported of a recent low-q neutron diffraction investigation in Kr, devoted to undercritical densities in the range 2.4 View Article and Find Full Text PDF

Dynamic structure of He-Ne mixtures by molecular dynamics simulation: from hydrodynamic to fast and slow sound modes.

Molecular dynamics (MD) results for the dynamic structure of a He(0.77)Ne(0.23) gas mixture at two densities (15.

Neutron investigation of the ion dynamics in liquid mercury: evidence for collective excitations.

The ion dynamics of liquid mercury was investigated by inelastic neutron scattering. By exploiting an optimized high-resolution ( approximately 1 meV) experimental configuration, the dynamic response function was accurately measured. Collective excitations extending up to 0.

Many-body interaction effects on the low-k structure of liquid Kr.

Neutron diffraction measurements and theoretical calculations of the structure factor S(k) of liquid Kr are extended to small k values (k<4 nm(-1)). The results show that many-body interaction contributions have an increasing effect on S(k) as k-->0, reaching at least 40% of the measured intensity. Both the phase diagram and the low-k structural data of dense Kr turn out to be closely reproduced by the hierarchical reference theory if additional many-body forces are taken into account by an augmented strength of the Axilrod-Teller triple-dipole potential.

Neutron Brillouin scattering study of collective dynamics in a dense He-Ne gaseous mixture.

The dynamic structure factor S(k,omega) of a 77% He and 23% Ne gaseous mixture at T = 39.3 K and total number density n = 15.8 nm(-3) has been measured by inelastic neutron scattering at small angles.