Experimental and numerical signatures of dynamical crossover in orientationally disordered crystals

By means of NMR experiment and MD computer simulation we investigate the dynamical properties of a chloroadamantane orientationally disordered crystal. We find a plastic-plastic dynamical transition at T_x ~ 330 K in the pico-nanosecond regime. It is interpreted as the rotational analogue of the Goldstein crossing temperature between quasi-free diffusion and activated regime predicted in liquids. Below T_x, NMR experimental data are well described by a Frenkel model corresponding to a strongly anisotropic motion. At higher temperatures, a drastic deviation is observed toward quasi-isotropic rotational diffusion. Close to T_x, we observe that two-step relaxations emerge. An interpretation which is based on the present study of a specific heat anomaly detected by a recent calorimetric experiment is proposed.Comment: 4 pages, 4 figures; changed abstract and references; corrected figure

Translation-Rotation Coupling in Transient Grating Experiments : Theoretical and Experimental Evidences

The results of a Transient Grating experiment in a supercooled molecular liquid of anisotropic molecules and its theoretical interpretation are presented. These results show the existence of two distinct dynamical contributions in the response function of this experiment, density and orientation dynamics. These dynamics can be experimentally disentangled by varying the polarisation of the probe and diffracted beams and they have been identified and measured in a Heterodyne Detected experiment performed on m-toluidine. The results of the theory show a good qualitative agreement with the measurements at all temperatures.Comment: PDF format, 14 pages including 4 figures, accepted for publication in EPL. minor modification

Analogy of the slow dynamics between the supercooled liquid and the supercooled plastic crystal states of difluorotetrachloroethane

Slow dynamics of difluorotetrachloroethane in both supercooled plastic crystal and supercooled liquid states have been investigated from Molecular Dynamics simulations. The temperature and wave-vector dependence of collective dynamics in both states are probed using coherent dynamical scattering functions $S(Q,t)$. Our results confirm the strong analogy between molecular liquids and plastic crystals for which $\alpha$-relaxation times and non-ergodicity parameters are controlled by the non trivial static correlations $S(Q)$ as predicted by the Mode Coupling Theory. The use of infinitely thin needles distributed on a lattice as model of plastic crystals is discussed

Onset of slow dynamics in difluorotetrachloroethane glassy crystal

Complementary Neutron Spin Echo and X-ray experiments and Molecular Dynamics simulations have been performed on difluorotetrachloroethane (CFCl2-CFCl2) glassy crystal. Static, single-molecule reorientational dynamics and collective dynamics properties are investigated. The orientational disorder is characterized at different temperatures and a change in nature of rotational dynamics is observed. We show that dynamics can be described by some scaling predictions of the Mode Coupling Theory (MCT) and a critical temperature $T_{c}$ is determined. Our results also confirm the strong analogy between molecular liquids and plastic crystals for which $\alpha$-relaxation times and non-ergodicity parameters are controlled by the non trivial static correlations as predicted by MCT

Avances en el manejo eficiente del olivar surbonaerense

Cinco años de vinculación entre la Cámara de Productores Olivícolas “Sur Oliva”, con sede en la cabecera del partido surbonaerense de Coronel Dorrego, el Programa Nacional de Reconversión Productiva (Cambio Rural) dependiente de la Chacra Experimental Integrada Barrow del Instituto Nacional de Tecnología Agropecuaria y las asignaturas Propiedades Edáficas y Fertilidad (módulo Física de Suelo), Fruticultura, Utilización de Residuos Orgánicos, Zoología Agrícola y Patología Vegetal del Departamento de Agronomía de la Universidad Nacional del Sur han consolidado un grupo de trabajo interdisciplinario y una vía de comunicación con el medio productivo. Se comenzó con la detección de problemáticas que originaron distintas líneas de investigación con la participación de estudiantes y graduados y el apoyo de organismos provinciales (Comisión de Investigaciones Científicas) y municipales. Luego surgieron actividades de asistencia técnica a productores y se instalaron parcelas experimentales en una de las fincas, las cuales generan conocimientos y experiencias, que también enriquecen la labor docente con la incorporación curricular de nuevos contenidos. La difusión de resultados y conclusiones se canaliza a través de revistas, jornadas y reuniones científicas, y mediante el contacto directo con integrantes del sistema productivo. También se publicó material en la revista “AgroUNS”, órgano de difusión del Departamento de Agronomía

Is there something of the MCT in orientationally disordered crystals ?

Molecular Dynamics simulations have been performed on the orientationally disordered crystal chloroadamantane: a model system where dynamics are almost completely controlled by rotations. A critical temperature T_c = 225 K as predicted by the Mode Coupling Theory can be clearly determined both in the alpha and beta dynamical regimes. This investigation also shows the existence of a second remarkable dynamical crossover at the temperature T_x > T_c consistent with a previous NMR and MD study [1]. This allows us to confirm clearly the existence of a 'landscape-influenced' regime occurring in the temperature range [T_c-T_x] as recently proposed [2,3].Comment: 4 pages, 5 figures, REVTEX

Optimizing dual energy cone beam CT protocols for preclinical imaging and radiation research

Objective: The aim of this work was to investigate whether quantitative dual-energy CT (DECT) imaging is feasible for small animal irradiators with an integrated cone-beam CT (CBCT) system. Methods: The optimal imaging protocols were determined by analyzing different energy combinations and dose levels. The influence of beam hardening effects and the performance of a beam hardening correction (BHC) were investigated. In addition, two systems from different manufacturers were compared in terms of errors in the extracted effective atomic numbers (Z(eff)) and relative electron densities (rho(e)) for phantom inserts with known elemental compositions and relative electron densities. Results: The optimal energy combination was determined to be 50 and 90kVp. For this combination, Z(eff) and r rho(e) can be extracted with a mean error of 0.11 and 0.010, respectively, at a dose level of 60cGy. Conclusion: Quantitative DECT imaging is feasible for small animal irradiators with an integrated CBCT system. To obtain the best results, optimizing the imaging protocols is required. Well-separated X-ray spectra and a sufficient dose level should be used to minimize the error and noise for Z(eff) and rho(e). When no BHC is applied in the image reconstruction, the size of the calibration phantom should match the size of the imaged object to limit the influence of beam hardening effects. No significant differences in Z(eff) and rho(e) errors are observed between the two systems from different manufacturers. Advances in knowledge: This is the first study that investigates quantitative DECT imaging for small animal irradiators with an integrated CBCT system

Glassy behavior of molecular crystals: A comparison between results from MD-simulation and mode coupling theory

We have investigated the glassy behavior of a molecular crystal built up with chloroadamantane molecules. For a simple model of this molecule and a rigid fcc lattice a MD simulation was performed from which we obtained the dynamical orientational correlators $S_{\lambda \lambda '}({\bf{q}},t)$ and the ``self'' correlators $S_{\lambda \lambda '}^{(s)}(t)$, with $\lambda = (\ell, m)$, $\lambda' = (\ell', m')$. Our investigations are for the diagonal correlators $\lambda = \lambda'$. Since the lattice constant decreases with decreasing temperature which leads to an increase of the steric hindrance of the molecules, we find a strong slowing down of the relaxation. It has a high sensitivity on $\lambda$, $\lambda '$. For most $(\ell,m)$, there is a two-step relaxation process, but practically not for $(\ell,m) = (2,1)$, $(3,2)$, $(4,1)$ and $(4,3)$. Our results are consistent with the $\alpha$-relaxation scaling laws predicted by mode coupling theory from which we deduce the glass transition temperature $T_c^{MD} \cong 217K$. From a first principle solution of the mode coupling equations we find $T_c^{MCT} \cong 267K$. Furthermore mode coupling theory reproduces the absence of a two-step relaxation process for $(\ell,m)=(2,1)$, $(3,2)$, $(4,1)$ and $(4,3)$, but underestimates the critical nonergodicity parameters by about 50 per cent for all other $(\ell,m)$. It is suggested that this underestimation originates from the anisotropic crystal field which is not accounted for by mode coupling theory. Our results also imply that phonons have no essential influence on the long time relaxation

Cerebral MRI on fetuses submitted to repeated cocaine administration during the gestation: an ovine model

The aim of this study was to determine the role of Magnetic Resonance Imaging (MRI) in investigating fetal cerebral lesions induced by long term exposure to cocaine during sheep pregnancy. Cerebral Magnetic Resonance Imaging was performed on two groups of fetuses at 125 days of gestation (normal gestation: 145 days). The control group consisted of eight fetuses of four pregnant ewes. The study group consisted of eight fetuses of four pregnant ewes receiving daily 140 mg/kg injection of cocaine from day 60 until delivery. The following MR sequences were applied: T1-weighted FLASH, and T2-weighted Fast-Spin-Echo. Cerebral images were evaluated semi quantitatively using the following criteria: Heterogenicity, contrast between grey and white matter, contours irregularity, hyposignal, lateral ventricle sizes. The brightness distribution and homogenicity of the images were analysed by means of edge pair distributions using a new computerized method originally designed for ultrasound images analysis developed by Ultrasight inc (USA). (1) Flash T1: Heterogenic areas and irregular contours were more frequent in cocaine exposed fetuses. The contrast between grey and white matter was more important in the cocaine group. Hyposignal was found only in the cocaine group. Enlarged lateral ventricle occurred more frequently in the cocaine group. (2) Spin echo T2: The contrast between grey and white matter was higher and the contours of the brain more irregular in the cocaine group. Heterogenicity and hyposignal were also more frequent in this group but the difference with the control group was not significant. The computerized analysis of the contrast density on the cerebral images showed that 88% of the areas exceeding the reference level concerned the cocaine group, while only 14% of the areas exceeding the reference level concerned the control group. Long term exposure to cocaine induces cerebral tissue modifications, in favor of an advanced maturation and the development of hypoxic lesions. The histology of the brains confirmed in the cocaine group, the existence of hypoxic lesions with gliosis, perivascular edema and hemorrhages, and neuronal death