Configurational entropy of hard spheres

We numerically calculate the configurational entropy S_conf of a binary mixture of hard spheres, by using a perturbed Hamiltonian method trapping the system inside a given state, which requires less assumptions than the previous methods [R.J. Speedy, Mol. Phys. 95, 169 (1998)]. We find that S_conf is a decreasing function of packing fraction f and extrapolates to zero at the Kauzmann packing fraction f_K = 0.62, suggesting the possibility of an ideal glass-transition for hard spheres system. Finally, the Adam-Gibbs relation is found to hold.Comment: 10 pages, 6 figure

The Valence Bond Glass phase

We show that a new glassy phase can emerge in presence of strong magnetic frustration and quantum fluctuations. It is a Valence Bond Glass. We study its properties solving the Hubbard-Heisenberg model on a Bethe lattice within the large $N$ limit introduced by Affleck and Marston. We work out the phase diagram that contains Fermi liquid, dimer and valence bond glass phases. This new glassy phase has no electronic or spin gap (although a pseudo-gap is observed), it is characterized by long-range critical valence bond correlations and is not related to any magnetic ordering. As a consequence it is quite different from both valence bond crystals and spin glasses

Exact solution of the Bose-Hubbard model on the Bethe lattice

The exact solution of a quantum Bethe lattice model in the thermodynamic limit amounts to solve a functional self-consistent equation. In this paper we obtain this equation for the Bose-Hubbard model on the Bethe lattice, under two equivalent forms. The first one, based on a coherent state path integral, leads in the large connectivity limit to the mean field treatment of Fisher et al. [Phys. Rev. B {\bf 40}, 546 (1989)] at the leading order, and to the bosonic Dynamical Mean Field Theory as a first correction, as recently derived by Byczuk and Vollhardt [Phys. Rev. B {\bf 77}, 235106 (2008)]. We obtain an alternative form of the equation using the occupation number representation, which can be easily solved with an arbitrary numerical precision, for any finite connectivity. We thus compute the transition line between the superfluid and Mott insulator phases of the model, along with thermodynamic observables and the space and imaginary time dependence of correlation functions. The finite connectivity of the Bethe lattice induces a richer physical content with respect to its infinitely connected counterpart: a notion of distance between sites of the lattice is preserved, and the bosons are still weakly mobile in the Mott insulator phase. The Bethe lattice construction can be viewed as an approximation to the finite dimensional version of the model. We show indeed a quantitatively reasonable agreement between our predictions and the results of Quantum Monte Carlo simulations in two and three dimensions.Comment: 27 pages, 16 figures, minor correction

N-Acylethanolamine Acid Amidase (NAAA): Structure, Function, and Inhibition

N-Acylethanolamine acid amidase (NAAA) is an N-terminal cysteine hydrolase primarily found in the endosomal-lysosomal compartment of innate and adaptive immune cells. NAAA catalyzes the hydrolytic deactivation of palmitoylethanolamide (PEA), a lipid-derived peroxisome proliferator-activated receptor-α (PPAR-α) agonist that exerts profound anti-inflammatory effects in animal models. Emerging evidence points to NAAA-regulated PEA signaling at PPAR-α as a critical control point for the induction and the resolution of inflammation and to NAAA itself as a target for anti-inflammatory medicines. The present Perspective discusses three key aspects of this hypothesis: the role of NAAA in controlling the signaling activity of PEA; the structural bases for NAAA function and inhibition by covalent and noncovalent agents; and finally, the potential value of NAAA-targeting drugs in the treatment of human inflammatory disorders

Field-tuned order by disorder in frustrated Ising magnets with antiferromagnetic interactions

We demonstrate the appearance of thermal order by disorder in Ising pyrochlores with staggered antiferromagnetic order frustrated by an applied magnetic field. We use a mean-field cluster variational method, a low-temperature expansion, and Monte Carlo simulations to characterize the order-by-disorder transition. By direct evaluation of the density of states, we quantitatively show how a symmetry-broken state is selected by thermal excitations. We discuss the relevance of our results to experiments in 2D and 3D samples and evaluate how anomalous finite-size effects could be exploited to detect this phenomenon experimentally in two-dimensional artificial systems, or in antiferromagnetic all-in-all-out pyrochlores like Nd2Hf2O7 or Nd2Zr2O7, for the first time.Publisher PDFPeer reviewe

Field-tuned order by disorder in frustrated ising magnets with antiferromagnetic interactions

We demonstrate the appearance of thermal order by disorder in Ising pyrochlores with staggered antiferromagnetic order frustrated by an applied magnetic field. We use a mean-field cluster variational method, a low-temperature expansion, and Monte Carlo simulations to characterize the order-by-disorder transition. By direct evaluation of the density of states, we quantitatively show how a symmetry-broken state is selected by thermal excitations. We discuss the relevance of our results to experiments in 2D and 3D samples and evaluate how anomalous finite-size effects could be exploited to detect this phenomenon experimentally in two-dimensional artificial systems, or in antiferromagnetic all-in-all-out pyrochlores like Nd2Hf2O7 or Nd2Zr2O7, for the first time.Facultad de Ciencias ExactasInstituto de Física de Líquidos y Sistemas Biológico

Order in glassy systems

A directly measurable correlation length may be defined for systems having a two-step relaxation, based on the geometric properties of density profile that remains after averaging out the fast motion. We argue that the length diverges if and when the slow timescale diverges, whatever the microscopic mechanism at the origin of the slowing down. Measuring the length amounts to determining explicitly the complexity from the observed particle configurations. One may compute in the same way the Renyi complexities K_q, their relative behavior for different q characterizes the mechanism underlying the transition. In particular, the 'Random First Order' scenario predicts that in the glass phase K_q=0 for q>x, and K_q>0 for q<x, with x the Parisi parameter. The hypothesis of a nonequilibrium effective temperature may also be directly tested directly from configurations.Comment: Typos corrected, clarifications adde

Modular Type III Porous Liquids Based on Porous Organic Cage Microparticles

The dispersion of particulate porous solids in size-excluded liquids has emerged as a method to create Type III porous liquids, mostly using insoluble microporous materials such as metal–organic frameworks and zeolites. Here, the first examples of Type III porous liquids based on porous organic cages (POCs) are presented. By exploiting the solution processability of the POCs, racemic and quasiracemic cage microparticles are formed by chiral recognition. Dispersion of these porous microparticles in a range of size-excluded liquids, including oils and ionic liquids, forms stable POC-based Type III porous liquids. The flexible pairing between the solid POC particles and a carrier liquid allows the formation of a range of compositions, pore sizes, and other physicochemical properties to suit different applications and operating conditions. For example, it is shown that porous liquids with relatively low viscosities or high thermal stability can be produced. A 12.5 wt% Type III porous liquid comprising racemic POC microparticles and an ionic liquid, [BPy][NTf2], shows a CO2 working capacity (104.30 µmol gL−1) that is significantly higher than the neat ionic liquid (37.27 µmol gL−1) between 25 and 100 °C. This liquid is colloidally stable and can be recycled at least ten times without loss of CO2 capacity

Competitive aminal formation during the synthesis of a highly soluble, isopropyl-decorated imine porous organic cage

The synthesis of a new porous organic cage decorated with isopropyl moieties (CC21) was achieved from the reaction of triformylbenzene and an isopropyl functionalised diamine. Unlike structurally analogous porous organic cages, its synthesis proved challenging due to competitive aminal formation, rationalised using control experiments and computational modelling. The use of an additional amine was found to increase conversion to the desired cage