Restricted rotation dynamics and far-infrared spectra of liquid water governed by elastic interactions

A semi-phenomenological model describing wideband dielectric and far-infrared spectra of liquid water was proposed recently by the same authors [J. Mol. Struct. 606 (2002) 9], where a small dipole-moment component changing harmonically with time determines a weak absorption band (termed here the R-band) centred at the wavenumber v similar to 200 cm(-1). In the present work, a rough molecular theory of the R-band based on the concept of elastic interactions is given. Stretching and bending of hydrogen bonds cause restricted rotation (RR) of a polar water molecule in terms of a dimer comprising the H- bonded molecules. Analytical expression for the RR frequency nu(str) is derived as a function of the RR amplitude, geometrical parameters and force constants. The density g(nu(str)) of frequency distribution is shown to be centred in the R-band. The spectrum of the dipolar auto-correlation function calculated for this structural-dynamical model is found. A composite model comprising two intermolecular potentials is proposed, which yields for water a good description of the experimental wideband (from 0 to 1000 cm(- 1)) spectra of complex permittivity and of absorption coefficient. The presented interpretation of these spectra is based on a concept that water presents a two-component solution, with components differing by the types of molecular rotation. (C) 2003 Elsevier B.V. All rights reserved.

Angular distribution for the elastic scattering of electrons from Ar+(3s^2 3p^5 ^2P) above the first inelastic threshold

The measured angular differential cross section (DCS) for the elastic scattering of electrons from Ar+(3s2 3p5 2P) at the collision energy of 16 eV is presented. By solving the Hartree-Fock equations, we calculate the corresponding theoretical DCS including the coupling between the orbital angular momenta and spin of the incident electron and those of the target ion and also relaxation effects. Since the collision energy is above one inelastic threshold for the transition 3s2 3p5 2P–3s 3p6 2S, we consider the effects on the DCS of inelastic absorption processes and elastic resonances. The measurements deviate significantly from the Rutherford cross section over the full angular range observed, especially in the region of a deep minimum centered at approximately 75°. Our theory and an uncoupled, unrelaxed method using a local, spherically symmetric potential by Manson [Phys. Rev. 182, 97 (1969)] both reproduce the overall shape of the measured DCS, although the coupled Hartree-Fock approach describes the depth of the minimum more accurately. The minimum is shallower in the present theory owing to our lower average value for the d-wave non-Coulomb phase shift s2, which is due to the high sensitivity of s2 to the different scattering potentials used in the two models. The present measurements and calculations therefore show the importance of including coupling and relaxation effects when accurately modeling electron-ion collisions. The phase shifts obtained by fitting to the measurements are compared with the values of Manson and the present method.

Differential cross section measurements for elastic scattering of electrons from Ar2+ and Xe2+

A crossed-beams energy-loss spectrometer has been used to investigate angular distributions for electron scattering from Ar2+ and Xe2+ ions, at a collision energy of 16 eV. For Ar2+ the measurements are compared with the predictions of a partial waves calculation based on a semi-empirical potential, where it is shown that the interference term governs the position of the observed minimum in the angular distribution.

Elastic scattering of electrons from argon ions

A crossed-beams energy-loss spectrometer has been used to investigate angular distributions for electron scattering from Ar2+ and Ar3+ ions, at a collision energy of 16 eV. Results are compared with the predictions of a partial waves calculation based on a semi-empirical potential, and with the classical Rutherford formula.

Evolution of elastic x-ray scattering in laser-shocked warm dense lithium

We have studied the dynamics of warm dense Li with near-elastic x-ray scattering. Li foils were heated and compressed using shock waves driven by 4-ns-long laser pulses. Separate 1-ns-long laser pulses were used to generate a bright source of 2.96 keV Cl Ly-alpha photons for x-ray scattering, and the spectrum of scattered photons was recorded at a scattering angle of 120 degrees using a highly oriented pyrolytic graphite crystal operated in the von Hamos geometry. A variable delay between the heater and backlighter laser beams measured the scattering time evolution. Comparison with radiation-hydrodynamics simulations shows that the plasma is highly coupled during the first several nanoseconds, then relaxes to a moderate coupling state at later times. Near-elastic scattering amplitudes have been successfully simulated using the screened one-component plasma model. Our main finding is that the near-elastic scattering amplitudes are quite sensitive to the mean ionization state Z and by extension to the choice of ionization model in the radiation-hydrodynamics simulations used to predict plasma properties within the shocked Li.

Analytical Elastic Stiffness Model for 3D Woven Orthogonal Interlock Composites

This research presents the development of an analytical model to predict the elastic stiffness performance of orthogonal interlock bound 3D woven composites as a consequence of altering the weaving parameters and constituent material types. The present approach formulates expressions at the micro level with the aim of calculating more representative volume fractions of a group of elements to the layer. The rationale in representing the volume fractions within the unit cell more accurately was to improve the elastic stiffness predictions compared to existing analytical modelling approaches. The models developed in this work show good agreement between experimental data and improvement on existing predicted values by models published in literature.

A heuristic model for the simulation of the deformation of elastic and spongy material for virtual reality applications

This paper presents a practical algorithm for the simulation of interactive deformation in a 3D polygonal mesh model. The algorithm combines the conventional simulation of deformation using a spring-mass-damping model, solved by explicit numerical integration, with a set of heuristics to describe certain features of the transient behaviour, to increase the speed and stability of solution. In particular, this algorithm was designed to be used in the simulation of synthetic environments where it is necessary to model realistically, in real time, the effect on non-rigid surfaces being touched, pushed, pulled or squashed. Such objects can be solid or hollow, and have plastic, elastic or fabric-like properties. The algorithm is presented in an integrated form including collision detection and adaptive refinement so that it may be used in a self-contained way as part of a simulation loop to include human interface devices that capture data and render a realistic stereoscopic image in real time. The algorithm is designed to be used with polygonal mesh models representing complex topology, such as the human anatomy in a virtual-surgery training simulator. The paper evaluates the model behaviour qualitatively and then concludes with some examples of the use of the algorithm.

An improved elastic-viscoplastic soil model

This paper develops an improved and accessible framework for modelling time-dependent behaviour of soils using the concepts of elasticity and viscoplasticity. The mathematical description of viscoplastic straining is formulated based on a purely viscoplastic and measurable phenomenon, namely creep. The resulting expression for the viscoplastic strain rates includes a measure of both effective stress and the corresponding volumetric packing of the soil particles. In this way, the model differs from some earlier viscoplastic models and arguably provides a better conceptual description of time-dependent behaviour. Analytical solutions are developed for the simulation of drained and undrained strain-controlled triaxial compression tests. The model is then used to back-analyze the measured response of normally consolidated to moderately overconsolidated specimens of a soft estuarine soil in undrained triaxial compression. The model captures aspects of soil behaviour that cannot be simulated using time-independent elastic–plastic models. Specifically, it can capture the dependence of stress–strain relationships and undrained shear strength on strain rate, the development of irrecoverable plastic strains at constant stress (creep), and the relaxation of stresses at constant strain

On visco-elastic modelling of polyethylene terephthalate behaviour during multiaxial elongations slightly over the glass transition temperature

The mechanical response of Polyethylene Terephthalate (PET) in elongation is strongly dependent on temperature, strain and strain rate. Near the glass transition temperature Tg, the stress-strain curve presents a strain softening effect vs strain rate but a strain hardening effect vs strain under conditions of large deformations. The main goal of this work is to propose a viscoelastic model to predict the PET behaviour when subjected to large deformations and to determine the material properties from the experimental data. To represent the non–linear effects, an elastic part depending on the elastic equivalent strain and a non-Newtonian viscous part depending on both viscous equivalent strain rate and cumulated viscous strain are tested. The model parameters can then be accurately obtained trough a comparison with the experimental uniaxial and biaxial tests. The in?uence of the temperature on the viscous part is also modelled and an evaluation of the adiabatic self heating of the specimen is compared to experimental results.