Hybrid expansions for local structural relaxations

A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the ideal crystal positions, and the effect of ordering is described by interatomic-distance dependent pair potentials, while more subtle configurational aspects associated with correlations of three- and more sites are described purely within the cluster expansion formalism. Implementation of such a hybrid expansion in the context of the cluster variation method or Monte Carlo method gives improved ability to model phase stability in alloys from first-principles.Comment: 8 pages, 1 figur

FUSE observations of G226-29: First detection of the H_2 quasi-molecular satellite at 1150A

We present new FUV observations of the pulsating DA white dwarf G226-29 obtained with the Far Ultraviolet Spectroscopic Explorer (FUSE). This ZZ Ceti star is the brightest one of its class and the coolest white dwarf observed by FUSE. We report the first detection of the broad quasi-molecular collision-induced satellite of Ly-beta at 1150 A, an absorption feature that is due to transitions which take place during close collisions of hydrogen atoms. The physical interpretation of this feature is based on recent progress of the line broadening theory of the far wing of Ly-beta. This predicted feature had never been observed before, even in laboratory spectra.Comment: Accepted for publication in ApJ Letters; 6 pages, 3 figure

Biogas production by co-ensiling catch crops and straw, effect of substrate blend and microbial communities

The combination of catch crop (CC) and barley straw(S) for biogas production was investigated in order to evaluate the ensiling process in batch assay and in continuous process. Based on two new agriculture strategies designed to produce energy and improve nutrient cycling in organic farming are being evaluated, one of them consisting on the harvest of straw and catch crop in different periods whereas the other strategy consists on harvesting them at the same time. Catch crops is promoted to reduce nutrient leaching during rainy season and straw that is not used for animal feeding or bedding is generally left in the field. Mixtures of CC and S provides several advantages: 1) Provides adequate TS for silage, 2) Absorbs the silage effluent, 3) Produces high LAB activity, and 4) Provides an optimal C/N for anaerobic digestion (AD). The effect of feeding compositions (straw or manurea ddition) on the microbial community structures were also investigated

Evaluation of radar reflectivity factor simulations of ice crystal populations from in situ observations for the retrieval of condensed water content in tropical mesoscale convective systems

This study presents the evaluation of a technique to estimate cloud condensed water content (CWC) in tropical convection from airborne cloud radar reflectivity factors at 94 GHz and in situ measurements of particle size distributions (PSDs) and aspect ratios of ice crystal populations. The approach is to calculate from each 5 s mean PSD and flight-level reflectivity the variability of all possible solutions of m(D) relationships fulfilling the condition that the simulated radar reflectivity factor (T-matrix method) matches the measured radar reflectivity factor. For the reflectivity simulations, ice crystals were approximated as oblate spheroids, without using a priori assumptions on the mass–size relationship of ice crystals. The CWC calculations demonstrate that individual CWC values are in the range ±32 % of the retrieved average CWC value over all CWC solutions for the chosen 5 s time intervals. In addition, during the airborne field campaign performed out of Darwin in 2014, as part of the international High Altitude Ice Crystals/High Ice Water Content (HAIC/HIWC) projects, CWCs were measured independently with the new IKP-2 (isokinetic evaporator probe) instrument along with simultaneous particle imagery and radar reflectivity. Retrieved CWCs from the T-matrix radar reflectivity simulations are on average 16 % higher than the direct CWCIKP measurements. The differences between the CWCIKP and averaged retrieved CWCs are found to be primarily a function of the total number concentration of ice crystals. Consequently, a correction term is applied (as a function of total number concentration) that significantly improves the retrieved CWC. After correction, the retrieved CWCs have a median relative error with respect to measured values of only −1 %. Uncertainties in the measurements of total concentration of hydrometeors are investigated in order to calculate their contribution to the relative error of calculated CWC with respect to measured CWCIKP. It is shown that an overestimation of the concentration by about +50 % increases the relative errors of retrieved CWCs by only +29 %, while possible shattering, which impacts only the concentration of small hydrometeors, increases the relative error by about +4 %. Moreover, all cloud events with encountered graupel particles were studied and compared to events without observed graupel particles. Overall, graupel particles seem to have the largest impact on high crystal number-concentration conditions and show relative errors in retrieved CWCs that are higher than for events without graupel particles

Thermo-statistical description of gas mixtures from space partitions

The new mathematical framework based on the free energy of pure classical fluids presented in [R. D. Rohrmann, Physica A 347, 221 (2005)] is extended to multi-component systems to determine thermodynamic and structural properties of chemically complex fluids. Presently, the theory focuses on $D$-dimensional mixtures in the low-density limit (packing factor $\eta < 0.01$). The formalism combines the free-energy minimization technique with space partitions that assign an available volume $v$ to each particle. $v$ is related to the closeness of the nearest neighbor and provides an useful tool to evaluate the perturbations experimented by particles in a fluid. The theory shows a close relationship between statistical geometry and statistical mechanics. New, unconventional thermodynamic variables and mathematical identities are derived as a result of the space division. Thermodynamic potentials $\mu_{il}$, conjugate variable of the populations $N_{il}$ of particles class $i$ with the nearest neighbors of class $l$ are defined and their relationships with the usual chemical potentials $\mu_i$ are established. Systems of hard spheres are treated as illustrative examples and their thermodynamics functions are derived analytically. The low-density expressions obtained agree nicely with those of scaled-particle theory and Percus-Yevick approximation. Several pair distribution functions are introduced and evaluated. Analytical expressions are also presented for hard spheres with attractive forces due to K\^ac-tails and square-well potentials. Finally, we derive general chemical equilibrium conditions.Comment: 14 pages, 8 figures. Accepted for publication in Physical Review

Lattice-gas model for alkali-metal fullerides: face-centered-cubic structure

A lattice-gas model is suggested for describing the ordering phenomena in alkali-metal fullerides of face-centered-cubic structure assuming the electric charge of alkali ions residing in either octahedral or tetrahedral interstitial sites is completely screened by the first-neighbor C_60 molecules. This approximation allows us to derive an effective ion-ion interaction. The van der Waals interaction between the ion and C_60 molecule is characterized by introducing an additional energy at the tetrahedral sites. This model is investigated by using a three-sublattice mean-field approximation and a simple cluster-variation method. The analysis shows a large variety of phase diagrams when changing the site energy parameter.Comment: 10 twocolumn pages (REVTEX) including 12 PS figure

Phenomenology of the Equivalence Principle with Light Scalars

Light scalar particles with couplings of sub-gravitational strength, which can generically be called 'dilatons', can produce violations of the equivalence principle. However, in order to understand experimental sensitivities one must know the coupling of these scalars to atomic systems. We report here on a study of the required couplings. We give a general Lagrangian with five independent dilaton parameters and calculate the "dilaton charge" of atomic systems for each of these. Two combinations are particularly important. One is due to the variations in the nuclear binding energy, with a sensitivity scaling with the atomic number as $A^{-1/3}$. The other is due to electromagnetism. We compare limits on the dilaton parameters from existing experiments.Comment: 5 page

Understanding Selectivity of Mesoporous Silica-Grafted Diglycolamide-Type Ligands in the Solid-Phase Extraction of Rare Earths

Rare earth elements (REEs) and their compounds are essential for rapidly developing modern technologies. These materials are especially critical in the area of green/sustainable energy; however, only very high-purity fractions are appropriate for these applications. Yet, achieving efficient REE separation and purification in an economically and environmentally effective way remains a challenge. Moreover, current extraction technologies often generate large amounts of undesirable wastes. In that perspective, the development of selective, reusable, and extremely efficient sorbents is needed. Among numerous ligands used in the liquid-liquid extraction (LLE) process, the diglycolamide-based (DGA) ligands play a leading role. Although these ligands display notable extraction performance in the liquid phase, their extractive chemistry is not widely studied when such ligands are tethered to a solid support. A detailed understanding of the relationship between chemical structure and function (i.e., extraction selectivity) at the molecular level is still missing although it is a key factor for the development of advanced sorbents with tailored selectivity. Herein, a series of functionalized mesoporous silica (KIT-6) solid phases were investigated as sorbents for the selective extraction of REEs. To better understand the extraction behavior of these sorbents, different spectroscopic techniques (solid-state NMR, X-ray photoelectron spectroscopy, XPS, and Fourier transform infrared spectroscopy, FT-IR) were implemented. The obtained spectroscopic results provide useful insights into the chemical environment and reactivity of the chelating ligand anchored on the KIT-6 support. Furthermore, it can be suggested that depending on the extracted metal and/or structure of the ligand and its attachment to KIT-6, different functional groups (i.e., C= O, N-H, or silanols) act as the main adsorption centers and preferentially capture targeted elements, which in turn may be associated with the different selectivity of the synthesized sorbents. Thus, by determining how metals interact with different supports, we aim to better understand the solid-phase extraction process of hybrid (organo)silica sorbents and design better extraction materials

Arithmetic Spacetime Geometry from String Theory

An arithmetic framework to string compactification is described. The approach is exemplified by formulating a strategy that allows to construct geometric compactifications from exactly solvable theories at $c=3$. It is shown that the conformal field theoretic characters can be derived from the geometry of spacetime, and that the geometry is uniquely determined by the two-dimensional field theory on the world sheet. The modular forms that appear in these constructions admit complex multiplication, and allow an interpretation as generalized McKay-Thompson series associated to the Mathieu and Conway groups. This leads to a string motivated notion of arithmetic moonshine.Comment: 36 page