Atomistic molecular dynamics simulations of model C(36) fullerite

We report atomistic molecular dynamics investigations of a model C(36) fullerite in which the fullerene molecules are modeled as rigid cages over which the carbon atoms occupy fixed interaction sites, distributed in space according to the experimentally known atomic positions in the molecule. Carbon sites belonging to different molecules are assumed to interact via a 12-6 Lennard-Jones-type potential; the parameters of the latter are employed in the framework of a molecular dynamics fitting procedure, through which the ambient condition physical quantities characterizing the hcp structure of solid C(36) are eventually reproduced. We discuss applications of the adopted modelization to the C(36) phases in a temperature range spanning from 300 to 1500 K, and compare the obtained results to the available data for C(36) and other fullerenes, and to the predictions of the well known Girifalco central potential modelization of interactions in fullerenes, as applied to the C(36) case.     

Virial coefficients and demixing of athermal nonadditive mixtures

We compute the fourth virial coefficient of a binary nonadditive, hard-sphere mixture over a wide range of deviations from diameter additivity and size ratios. Hinging on this knowledge, we build up a y expansion (Barboy, B.; Gelbart, W. N. J. Chem. Phys. 1979, 71, 3053) in order to trace the fluid-fluid coexistence lines, which we then compare with the available Gibbs-ensemble Monte Carlo data and with the estimates obtained through two refined integral-equation theories of the fluid state. We find that in a regime of moderately negative nonadditivity and largely asymmetric diameters, relevant to the modeling of sterically and electrostatically stabilized colloidal mixtures, the fluid-fluid critical point is unstable with respect to crystallization.     

Glass transition line in C60: a mode-coupling/molecular-dynamics study

We report a study of the mode-coupling theory (MCT) glass transition line for the Girifalco model of C60 fullerene. The equilibrium static structure factor of the model, the only required input for the MCT calculations, is provided by molecular dynamics simulations. The glass transition line develops inside the metastable liquid-solid coexistence region and extends down in temperature, terminating on the liquid side of the metastable portion of the liquid-vapor binodal. The vitrification locus does not show re-entrant behavior. A comparison with previous computer simulation estimates of the location of the glass line suggests that the theory accurately reproduces the shape of the arrest line in the density-temperature plane. The theoretical HNC and MHNC structure factors (and consequently the corresponding MCT glass line) compare well with the numerical counterpart. Our results confirm the conclusion drawn in previous works about the existence of a glassy phase for the fullerene model at issue.     

Multiscale Spectral Analysis on Lysozyme Aqueous Solutions in the Presence of PolyEthyleneGlycol

Infrared spectroscopy measurements were performed on Lysozyme aqueous solutions also in the presence of PolyEthylene Glycol (PEG 400) as a function of an increasing temperature from T = 27 °C to 90 °C, and, successively in sequence, by decreasing temperatures from T = 90 °C to 27 °C. Data were analyzed by evaluating the spectral difference with respect to the initial spectrum collected at 27 °C. This procedure allows to quantitatively evaluate the thermal restraint related to the thermal scan from T = 27 °C to 90 °C, as well as to introduce a spectral resilience concerning the entire increasing and decreasing thermal paths which allow to highlight the bioprotectant effectiveness of low molecular weight PEG. In particular, the main purpose of the present work is to highlight the effects of a thermal treatment on a mixture of Lysozyme/water and of Lysozyme/water/PEG 400 during an increasing temperature scan, and then after a successive decreasing temperature scan, in order to highlight the bioprotectant role of PEG 400. On that score, an evaluation of the spectral distances of the registered spectra as a function of increasing and decreasing temperatures has been performed and analyzed.     

Reference interaction site model and molecular dynamics study of structure and thermodynamics of methanol

Thermodynamic and structural properties of various models of liquid methanol are investigated in the framework provided by the reference interaction site model (RISM) theory of molecular fluids. The theoretical predictions are systematically compared with molecular dynamics simulations both at ambient conditions and along a few supercritical isotherms. RISM results for the liquid-vapor phase separation are also obtained and assessed against available Gibbs ensemble Monte Carlo data. At ambient conditions, the theoretical correlations weakly depend on the specific details of the molecular models and reproduce the simulation results with different degrees of accuracy, depending on the pair of interaction sites considered. The position and the strength of the hydrogen bond are quite satisfactorily predicted. RISM results for the internal energy are almost quantitative whereas the pressure is generally overestimated. As for the liquid-vapor phase coexistence, RISM predictions for the vapor branch and for the critical temperature are quite accurate; on the other side, the liquid branch densities, and consequently the critical density, are underestimated. We discuss our results in terms of intrinsic limitations, and suitable improvements, of the RISM approach in describing the physical properties of polar fluids, and in the perspective of a more general investigation of mixtures of methanol with nonpolar fluids of specific interest in the physics of associating fluids.     

Multiscaling wavelet analysis of infrared and Raman data on polyethylene glycol 1000 aqueous solutions

Infrared and Raman scattering spectra of aqueous solutions of poly(ethylene glycol) with nominal weight 1000 Da have been collected and analyzed as a function of the water content both in terms of a two-state physical model and in terms of an innovative multiscale wavelet cross-correlation approach. Both the analysis procedures allow to highlight the spectral shape changes occurring when water is added to pure polymer, showing the effectiveness of the wavelet analysis. It is shown that, provided that the pure polymer spectral contribution is subtracted from the aqueous solutions spectra, the shape of the intramolecular O–H stretching band can be reproduced by a superposition of the spectrum of bulk water and of the spectrum of hydration water, i.e., the spectrum relative to the water molecules bonded to the polymer chain. The weight of the bonded-water spectrum changes with concentration furnishing a polymer hydration number value which well agrees with hydration number data, reported in literature, obtained with other techniques. On the other hand, the intramolecular infrared O–H stretching band and the low-frequency Raman spectra, for all the investigated polymeric aqueous solutions, when analyzed through a multiscale wavelet cross-correlation approach reveal that significant spectral changes are registered in the 0.00–0.46 water weight fraction range. Such complementary experimental and analytic findings suggest the picture that when the water content increases, the water molecules saturate the two lone pairs of each oxygen atom of the polymer furnishing a hydration number which agrees with previous determinations and hence supporting the validity of the wavelet approach.     

Phase and glass transitions in short-range central potential model systems: the case of C60

Extensive molecular dynamics simulations show that a short-range central potential, suited to model C60, undergoes a high temperature transition to a glassy phase characterized by the positional disorder of the constituent particles. Crystallization, melting, and sublimation, which also take place during the simulation runs, are illustrated in detail. It turns out that vitrification and the mentioned phase transitions occur when the packing fraction of the system-defined in terms of an effective hard-core diameter-equals that of hard spheres at their own glass and melting transition, respectively. A close analogy also emerges between our findings and recent mode coupling theory calculations of structural arrest lines in a similar model of protein solutions. We argue that the conclusions of the present study might hold for a wide class of potentials currently employed to mimic interactions in complex fluids (some of which are of biological interest), suggesting how to achieve at least qualitative predictions of vitrification and crystallization in those systems.     

The antioxidant power of horseradish,Armoracia rusticana,underlies antimicrobial and antiradical effects,exerted in vitro

Abstract

Armoracia rusticana (AR) was tested for antimicrobial and antioxidants power. The compound demonstrated to inhibit fish pathogens such as Vibrio anguillarum, V. harvey, V. alginolyticus, Aeromonas hydrophila, A. salmonicida, Photobacterium damselae subspecie piscicida, Tenacibaculum marinum and Pseudomonas anguilliseptica,. The total phenolic content and the reducing power resulted higher in the water extract of AR, respect to the hydroalcoolic. In vitro test demonstrated that AR significantly protect cells against death, induced by oxidative stress.     

NF-kappaB activation is associated with homocysteine-induced injury in Neuro2a cells

Background  

Perinatal exposure to hyperhomocysteinemia might disturb neurogenesis during brain development and growth. Also, high levels of homocysteine trigger neurodegeneration in several experimental models. However, the putative mechanisms of homocysteine-induced toxicity in the developing nervous system have poorly been elucidated. This study was aimed to investigate homocysteine effects in undifferentiated neuroblastoma cells, Neuro2a.     

Thermodynamic stability of fluid-fluid phase separation in binary athermal mixtures: the role of nonadditivity

We studied the thermodynamic stability of fluid-fluid phase separation in binary nonadditive mixtures of hard-spheres for moderate size ratios. We are interested in elucidating the role played by small amounts of nonadditivity in determining the stability of fluid-fluid phase separation with respect to the fluid-solid phase transition. The demixing curves are built in the framework of the modified-hypernetted chain and of the Rogers-Young integral equation theories through the calculation of the Gibbs free energy. We also evaluated fluid-fluid phase equilibria within a first-order thermodynamic perturbation theory applied to an effective one-component potential obtained by integrating out the degrees of freedom of the small spheres. A qualitative agreement emerges between the two different approaches. We also addressed the determination of the freezing line by applying the first-order thermodynamic perturbation theory to the effective interaction between large spheres. Our results suggest that for intermediate size ratios a modest amount of nonadditivity, smaller than earlier thought, can be sufficient to drive the fluid-fluid critical point into the thermodinamically stable region of the phase diagram. These findings could be significant for rare-gas mixtures in extreme pressure and temperature conditions, where nonadditivity is expected to be rather small.