Constraints on Sub-GeV Dark-Matter-Electron Scattering from the DarkSide-50 Experiment.

We present new constraints on sub-GeV dark-matter particles scattering off electrons based on 6780.0 kg d of data collected with the DarkSide-50 dual-phase argon time projection chamber. This analysis uses electroluminescence signals due to ionized electrons extracted from the liquid argon target. The detector has a very high trigger probability for these signals, allowing for an analysis threshold of three extracted electrons, or approximately 0.05 keVee. We calculate the expected recoil spectra for dark matter-electron scattering in argon and, under the assumption of momentum-independent scattering, improve upon existing limits from XENON10 for dark-matter particles with masses between 30 and 100 MeV/c^{2}.

Low-Mass Dark Matter Search with the DarkSide-50 Experiment.

We present the results of a search for dark matter weakly interacting massive particles (WIMPs) in the mass range below 20 GeV/c^{2} using a target of low-radioactivity argon with a 6786.0 kg d exposure. The data were obtained using the DarkSide-50 apparatus at Laboratori Nazionali del Gran Sasso. The analysis is based on the ionization signal, for which the DarkSide-50 time projection chamber is fully efficient at 0.1 keVee. The observed rate in the detector at 0.5 keVee is about 1.5 event/keVee/kg/d and is almost entirely accounted for by known background sources. We obtain a 90% C.L. exclusion limit above 1.8 GeV/c^{2} for the spin-independent cross section of dark matter WIMPs on nucleons, extending the exclusion region for dark matter below previous limits in the range 1.8-6 GeV/c^{2}.

Distributions of single-molecule properties as tools for the study of dynamical heterogeneities in nanoconfined water.

The explicit trend of the distribution functions of single-molecule rotational relaxation constants and atomic mean-square displacement are used to study the dynamical heterogeneities in nanoconfined water. The trend of the single-molecule properties distributions is related to the dynamic heterogeneities, and to the dynamic crossovers found in water clusters of different shapes and sizes and confined in a variety of zeolites. This was true in all the cases that were considered, in spite of the various shapes and sizes of the clusters. It is confirmed that the high temperature dynamical crossover occurring in the temperature range 200-230 K can be interpreted at a molecular level as the formation of almost translationally rigid clusters, characterized by some rotational freedom, hydrogen bond exchange and translational jumps as cage-to-cage processes. We also suggest a mechanism for the low temperature dynamical crossover (LTDC), falling in the temperature range 150-185 K, through which the adsorbed water clusters are made of nearly rigid sub-clusters, slightly mismatched, and thus permitting a relatively free librational motion at their borders. It appears that the condition required for LTDC to occur is the presence of highly heterogeneous environments for the adsorbed molecules, with some dangling hydrogen bonds or weaker than water-water hydrogen bonds. Under these conditions some dynamics are permitted at very low temperature, although most rotational motion is frozen. Therefore, it is unlikely, though not entirely excluded, that LTDC will be found in supercooled bulk water where no heterogeneous interface is present.

Computer simulations of dynamic crossover phenomena in nanoconfined water.

In order to study dynamic crossover phenomena in nanoconfined water we performed a series of molecular dynamics (MD) computer simulations of water clusters adsorbed in zeolites, which are microporous crystalline aluminosilicates containing channels and cavities of nanometric dimensions. We used a sophisticated empirical potential for water, including the full flexibility of the molecule and the correct response to the electric field generated by the cations and by the charged atoms of the aluminosilicate framework. In addition, the full flexibility of the aluminosilicate framework was included in the calculations. Previously reported and new simulations of water confined in a number of different types of zeolites in the temperature range 100-300 K and at various coverage are discussed in connection with the experimental data. Dynamic crossover phenomena are found in all the considered cases, in spite of the different shape and size of the clusters, even when the confinement hinders the formation of tetrahedral hydrogen bonds for water molecules. Hypotheses about the possible dynamic crossover mechanisms are proposed.

The central cell model: a mesoscopic hopping model for the study of the displacement autocorrelation function.

On the mesoscale, the molecular motion in a microporous material can be represented as a sequence of hops between different pore locations and from one pore to the other. On the same scale, the memory effects in the motion of a tagged particle are embedded in the displacement autocorrelation function (DACF), the discrete counterpart of the velocity autocorrelation function (VACF). In this paper, a mesoscopic hopping model, based on a lattice-gas automata dynamics, is presented for the coarse-grained modeling of the DACF in a microporous material under conditions of thermodynamic equilibrium. In our model, that we will refer to as central cell model, the motion of one tagged particle is mimicked through probabilistic hops from one location to the other in a small lattice of cells where all the other particles are indistinguishable; the cells closest to the one containing the tagged particle are simulated explicitly in the canonical ensemble, whereas the border cells are treated as mean-field cells in the grand-canonical ensemble. In the present paper, numerical simulation of the central cell model are shown to provide the same results as a traditional lattice-gas simulation. Along with this a mean-field theory of self-diffusion which incorporates time correlations is discussed.

A molecular dynamics study and molecular level explanation of pressure dependence of ionic conductivity of potassium chloride in water.

Experimental ionic conductivity of different alkali ions in water shows markedly different dependences on pressure. Existing theories such as that of Hubbard-Onsager are unable to explain these dependences on pressure of the ionic conductivity for all ions. We report molecular dynamics investigation of potassium chloride solution at low dilution in water at several pressures between 1 bar and 2 kbar. Two different potential models have been employed. One of the models successfully reproduces the experimentally observed trend in ionic conductivity of K(+) ions in water over the 0.001-2 kbar range. We also propose a theoretical explanation, albeit at a qualitative level, to account for the dependence of ionic conductivity on pressure in terms of the previously studied Levitation Effect. It also provides a microscopic picture in terms of the pore network in liquid water.

The behaviour of water confined in zeolites: molecular dynamics simulations versus experiment.

In order to study the behaviour of water adsorbed in zeolites, which are microporous crystalline aluminosilicates, whose channels and cavities of nanometric dimensions can host many different molecules, we developed a sophisticated empirical potential for water, including the full flexibility of the molecule and the correct response to the electric field generated by the cations and by the charged atoms of the aluminosilicate framework. The reproduction of experimental data by our potential model is similar or even better than that obtained from the first principles methods. The results of molecular dynamics simulations of water confined in a variety of zeolites (worm-like clusters in silicalite, spherical nanoclusters in zeolite A and ice-like nanotubes in AlPO(4)-5 and SSZ-24) at different temperatures and coverage (loading) are discussed in connection with the experimental data, whose overall good reproduction encourages the attempt of an atomic-scale description of structural and dynamical phenomena occurring in confined water, in particular in the supercooled regime. The results are also compared with simulations and experimental data on bulk water.

A lattice-gas cellular automaton to model diffusion in restricted geometries.

Topological constraints play a fundamental role in problems involving the transfer of heat, matter, or information in a discrete network. Flows in microporous media are the most common cases in which the thermodynamic and transport properties of adsorbate are strongly influenced by its interactions with the confining medium. Combining two local Monte Carlo operations and a Lattice-Gas Cellular Automaton, we constructed an equilibrium synchronous network of cells highly sensitive to the state of their neighborhood and able to capture the effects of confinement by means of few flexible local parameters and a parallel, local evolution rule. Results of an application of the model to the specific problem of geometrical restricted long-range diffusion are used to interpret the behaviors of particles in tight confinement.

Understanding diffusion in confined systems: methane in a ZK4 molecular sieve. A molecular dynamics simulation study.

The equilibrium probability distribution of N methane molecules adsorbed in the interior of n alpha cages of the ZK4 zeolite, the all-silica analogue of zeolite A, is modeled by a modified hypergeometric distribution where the effects of mutual exclusion between particles are extracted from long molecular dynamics simulations. The trajectories are then analyzed in terms of time-correlation functions for the fluctuations in the occupation number of the alpha cages. The analysis digs out the correlations induced by the spatial distribution of the adsorbed molecules coupled with a migration mechanism where a molecule can pass from one alpha cage to another, one-by-one. These correlations lead to cooperative motion, which manifests itself as a nonexponential decay of the correlators. Our results suggest ways of developing improved lattice approaches that may be useful for studying diffusion in much larger systems and for a much longer observation time.

Statics and dynamics of ethane molecules in AlPO(4)-5: a molecular dynamics simulation study.

From an experimental perspective, there has been disagreement among researchers on whether ethane would display single-file or normal diffusive behavior in the channels of AlPO(4)-5. Pulsed field gradient nuclear magnetic resonance measurements implied single-file diffusion, while quasielastic neutron scattering showed normal diffusion. In this paper we present the results of extensive classical molecular dynamics simulations of the diffusion of ethane molecules adsorbed in AlPO(4)-5. Our aim is to provide microscopic details of the static and dynamic properties of the adsorbed molecules in order to verify whether the conditions for the single-file regime can be achieved in a nondefective AlPO(4)-5 crystal structure.

d-amphetamine and active behavior--induced changes of regional brain ascorbic acid levels in the rat.

In male Wistar rats, shuttle-box avoidance test (5 daily sessions of 50 min) significantly decreased (P less than 0.001) by 30% ascorbic acid (AsAc) level in hypothalamus (HYP), while it left it unmodified in striatum (ST) and in the remaining brain (RB), as opposed to untested rats; AsAc level in HYP showed a significant (P less than 0.001) trend to recovery 24 hours after the end of the test. No correlation was found between the rate of conditioned avoidance responses (CAR) and AsAc levels in the above brain regions. d-Amphetamine (d-A), given s.c. at the dose of 1.0 mg/kg/day for 5 consecutive days, significantly increased AsAc levels by 26% in HYP (P less than 0.005), by 14% in ST (P less than 0.05), and by 33% in RB (P less than 0.001), as opposed to untreated rats; return of AsAc toward baseline levels was negligible 24 hours after d-A withdrawal. The above d-A treatment schedule significantly increased (P 0.05) the rate of CAR in the shuttle-box test. AsAc levels resulted also significantly higher (P less than 0.001) in HYP (+81%) and in RB (+46%) at the end of the test; the AsAc level increase was negligible in ST. Twenty-four hours later, AsAc levels were still significantly higher in RB, but returned toward baseline level in HYP. Again, no correlation was found between CAR rate and regional brain AsAc levels. These results demonstrate that d-A is able to increase regional brain AsAc levels both in control and in tested rats. Since it is well known that systemic administration of AsAc antagonizes some d-A behavioral effects, it is suggested, as a working hypothesis, that the d-A CNS stimulating effect may cause a recruitment of endogenous AsAc, whose task could be a negative neuromodulatory action on the overall effect of d-A on neuronal activity.