Ames National Laboratory

An extremely large magnetic entropy change has been discovered in $\mathrm{Gd}{}_{5}(\mathrm{Si}{}_{2}\mathrm{Ge}{}_{2})$ when subjected to a change in the magnetic field. It exceeds the reversible (with respect to an alternating magnetic field) magnetocaloric effect in any known magnetic material by at least a factor of 2, and it is due to a first order $[\mathrm{ferromagnetic}(\mathrm{I})\ensuremath{\leftrightarrow}\mathrm{ferromagnetic}(\mathrm{II})]$ phase transition at 276 K and its unique magnetic field dependence.

The recent literature concerning the magnetocaloric effect (MCE) has been reviewed. The MCE properties have been compiled and correlations have been made comparing the behaviours of the different families of magnetic materials which exhibit large or unusual MCE values. These families include: the lanthanide (R) Laves phases (RM2, where M = Al, Co and Ni), Gd5(Si1−xGex)4, Mn(As1−xSbx), MnFe(P1−xAsx), La(Fe13−xSix) and their hydrides and the manganites (R1−xMxMnO3, where R = lanthanide and M = Ca, Sr and Ba). The potential for use of these materials in magnetic refrigeration is discussed, including a comparison with Gd as a near room temperature active magnetic regenerator material.

We discuss the validity of standard retrieval methods that assign bulk electromagnetic properties, such as the electric permittivity epsilon and the magnetic permeability mu, from calculations of the scattering (S) parameters for finite-thickness samples. S-parameter retrieval methods have recently become the principal means of characterizing artificially structured metamaterials, which, by nature, are inherently inhomogeneous. While the unit cell of a metamaterial can be made considerably smaller than the free space wavelength, there remains a significant variation of the phase across the unit cell at operational frequencies in nearly all metamaterial structures reported to date. In this respect, metamaterials do not rigorously satisfy an effective medium limit and are closer conceptually to photonic crystals. Nevertheless, we show here that a modification of the standard S-parameter retrieval procedure yields physically reasonable values for the retrieved electromagnetic parameters, even when there is significant inhomogeneity within the unit cell of the structure. We thus distinguish a metamaterial regime, as opposed to the effective medium or photonic crystal regimes, in which a refractive index can be rigorously established but where the wave impedance can only be approximately defined. We present numerical simulations on typical metamaterial structures to illustrate the modified retrieval algorithm and the impact on the retrieved material parameters. We find that no changes to the standard retrieval procedures are necessary when the inhomogeneous unit cell is symmetric along the propagation axis; however, when the unit cell does not possess this symmetry, a modified procedure--in which a periodic structure is assumed--is required to obtain meaningful electromagnetic material parameters.

We analyze the reflection and transmission coefficients calculated from transfer matrix simulations on finite lengths of electromagnetic metamaterials, to determine the effective permittivity (\ensuremath{\varepsilon}) and permeability (\ensuremath{\mu}). We perform this analysis on structures composed of periodic arrangements of wires, split ring resonators (SRRs), and both wires and SRRs. We find the recovered frequency-dependent \ensuremath{\varepsilon} and \ensuremath{\mu} are entirely consistent with analytic expressions predicted by effective medium arguments. Of particular relevance are that a wire medium exhibits a frequency region in which the real part of \ensuremath{\varepsilon} is negative, and SRRs produce a frequency region in which the real part of \ensuremath{\mu} is negative. In the combination structure, at frequencies where both the recovered real parts of \ensuremath{\varepsilon} and \ensuremath{\mu} are simultaneously negative, the real part of the index of refraction is also found to be unambiguously negative.

Using a plane-wave expansion method, we have solved Maxwell's equations for the propagation of electromagnetic waves in a periodic lattice of dielectric spheres (dielectric constant ${\mathrm{\ensuremath{\epsilon}}}_{\mathit{a}}$) in a uniform dielectric background (${\mathrm{\ensuremath{\epsilon}}}_{\mathit{b}}$). Contrary to experiment, we find that fcc dielectric structures do not have a ``photonic band gap'' that extends throughout the Brillouin zone. However, we have determined that dielectric spheres arranged in the diamond structure do possess a full photonic band gap. This gap exists for refractive-index contrasts as low as 2.

Sum rules are derived for the circular dichroic response of a core line (CMXD). They relate the intensity of the CMXD signal to the ground-state expectation value of the magnetic field operators (orbital, spin, and magnetic dipole) of the valence electrons. The results obtained are discussed and tested for transition metals and rare earths.

Abstract Recent advancements in morphology control and surface functionalization of mesoporous silica nanoparticles (MSNs) have enhanced the biocompatibility of these materials with high surface areas and pore volumes. Several recent reports have demonstrated that the MSNs can be efficiently internalized by animal and plant cells. The functionalization of MSNs with organic moieties or other nanostructures brings controlled release and molecular recognition capabilities to these mesoporous materials for drug/gene delivery and sensing applications, respectively. Herein, we review recent research progress on the design of functional MSN materials with various mechanisms of controlled release, along with the ability to achieve zero release in the absence of stimuli, and the introduction of new characteristics to enable the use of nonselective molecules as screens for the construction of highly selective sensor systems.

An array of single nonmagnetic metallic split rings can be used to implement a magnetic resonance, which arises from an inductor-capacitor circuit (LC) resonance, at 100-terahertz frequency. The excitation of the LC resonance in the normal-incidence geometry used in our experiments occurs through the coupling of the electric field of the incident light to the capacitance. The measured optical spectra of the nanofabricated gold structures come very close to the theoretical expectations. Additional numerical simulations show that our structures exhibit a frequency range with negative permeability for a beam configuration in which the magnetic field couples to the LC resonance. Together with an electric response that has negative permittivity, this can lead to materials with a negative index of refraction.

The zero-temperature equation of state of metals, in the absence of phase transitions, is shown to be accurately predicted from zero-pressure data. Upon appropriate scaling of experimental pressure-volume data a simple universal relation is found. These results provide further experimental confirmation of the recent observation that the total-binding-energy---versus---separation relations for metals obey a universal scaling relation. Important to our results is a parameter $\ensuremath{\eta}$, which is a measure of the anharmonicity of a crystal. This parameter is shown to be essential in predicting the equation of state. A simple formula is given which predicts the zero-temperature derivative of the bulk modulus with respect to pressure.

A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods such as the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as it is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite such as GAMESS is maintained and developed is considered. Future developments are briefly summarized.

▪ Abstract In the last decade of the twentieth century there has been a significant increase in research on a more than 100-year old phenomenon—the magnetocaloric effect (MCE). As a result, many new materials with large MCEs (and many with lesser values) have been discovered, and a much better understanding of this magneto-thermal property has resulted. In this review we briefly discuss the principles of magnetic cooling (and heating); the measurement of the magnetocaloric properties by direct and indirect techniques; the special problems that can arise; and the MCE properties of the 4f lanthanide metals, their intra-lanthanide alloys and their compounds [including the giant MCE Gd 5 (Si x Ge 1−x ) 4 phases]; the 3d transition metals, their alloys and compounds; and mixed lanthanide-3d transition metal materials (including the La manganites).

BACKGROUND: Despite an increase in the number of therapies available to treat patients with immune thrombocytopenia (ITP), there are minimal data from randomized trials to assist physicians with the management of patients. OBJECTIVE: These evidence-based guidelines of the American Society of Hematology (ASH) are intended to support patients, clinicians, and other health care professionals in their decisions about the management of ITP. METHODS: In 2015, ASH formed a multidisciplinary guideline panel that included 8 adult clinical experts, 5 pediatric clinical experts, 2 methodologists with expertise in ITP, and 2 patient representatives. The panel was balanced to minimize potential bias from conflicts of interest. The panel reviewed the ASH 2011 guideline recommendations and prioritized questions. The panel used the Grading of Recommendations Assessment, Development and Evaluation (GRADE) approach, including evidence-to-decision frameworks, to appraise evidence (up to May 2017) and formulate recommendations. RESULTS: The panel agreed on 21 recommendations covering management of ITP in adults and children with newly diagnosed, persistent, and chronic disease refractory to first-line therapy who have non-life-threatening bleeding. Management approaches included: observation, corticosteroids, IV immunoglobulin, anti-D immunoglobulin, rituximab, splenectomy, and thrombopoietin receptor agonists. CONCLUSIONS: There was a lack of evidence to support strong recommendations for various management approaches. In general, strategies that avoided medication side effects were favored. A large focus was placed on shared decision-making, especially with regard to second-line therapy. Future research should apply standard corticosteroid-dosing regimens, report patient-reported outcomes, and include cost-analysis evaluations.

Boron in MgB2 forms stacks of honeycomb layers with magnesium as a space filler. Band structure calculations indicate that Mg is substantially ionized, and the bands at the Fermi level derive mainly from B orbitals. Strong bonding with an ionic component and considerable metallic density of states yield a sizable electron-phonon coupling. Together with high phonon frequencies, which we estimate via zone-center frozen phonon calculations to be between 300 and 700 cm(-1), this produces a high critical temperature, consistent with recent experiments. Thus MgB2 can be viewed as an analog of the long sought, but still hypothetical, superconducting metallic hydrogen.

We report the realization of a microstructure which leads to very strong high-temperature flux pinning in ${\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{7}$ crystals. Aligned discontinuous columns of damaged material, about 50 \AA{} in diameter and more than 15 \ensuremath{\mu}m long, are produced by 580-MeV Sn-ion irradiation. The enhancement of flux pinning is largest when the applied magnetic field is aligned with these tracks. At high temperatures and fields the pinning is much greater than that produced by random point defects, and causes a considerable enlargement of the irreversibility region in the H-T plane.

The Bayesian analysis of neural networks is difficult because a simple prior over weights implies a complex prior over functions. We investigate the use of a Gaussian process prior over functions, which permits the predictive Bayesian analysis for fixed values of hyperparameters to be carried out exactly using matrix operations. Two methods, using optimization and averaging (via Hybrid Monte Carlo) over hyperparameters have been tested on a number of challenging problems and have produced excellent results.

We present a method for reliably determining the lowest energy structure of an atomic cluster in an arbitrary model potential. The method is based on a genetic algorithm, which operates on a population of candidate structures to produce new candidates with lower energies. Our method dramatically outperforms simulated annealing, which we demonstrate by applying the genetic algorithm to a tight-binding model potential for carbon. With this potential, the algorithm efficiently finds fullerene cluster structures up to ${\mathrm{C}}_{60}$ starting from random atomic coordinates.

A generalized solid-state nudged elastic band (G-SSNEB) method is presented for determining reaction pathways of solid-solid transformations involving both atomic and unit-cell degrees of freedom. We combine atomic and cell degrees of freedom into a unified description of the crystal structure so that calculated reaction paths are insensitive to the choice of periodic cell. For the rock-salt to wurtzite transition in CdSe, we demonstrate that the method is robust for mechanisms dominated either by atomic motion or by unit-cell deformation; notably, the lowest-energy transition mechanism found by our G-SSNEB changes with cell size from a concerted transformation of the cell coordinates in small cells to a nucleation event in large cells. The method is efficient and can be applied to systems in which the force and stress tensor are calculated using density functional theory.

Theoretical chemists have always strived to perform quantum mechanics (QM) calculations on larger and larger molecules and molecular systems, as well as condensed phase species, that are frequently much larger than the current state-of-the-art would suggest is possible. The desire to study species (with acceptable accuracy) that are larger than appears to be feasible has naturally led to the development of novel methods, including semiempirical approaches, reduced scaling methods, and fragmentation methods. The focus of the present review is on fragmentation methods, in which a large molecule or molecular system is made more computationally tractable by explicitly considering only one part (fragment) of the whole in any particular calculation. If one can divide a species of interest into fragments, employ some level of ab initio QM to calculate the wave function, energy, and properties of each fragment, and then combine the results from the fragment calculations to predict the same properties for the whole, the possibility exists that the accuracy of the outcome can approach that which would be obtained from a full (nonfragmented) calculation. It is this goal that drives the development of fragmentation methods.

Field-induced strains of 6% are reported in ferromagnetic Ni–Mn–Ga martensites at room temperature. The strains are the result of twin boundary motion driven largely by the Zeeman energy difference across the twin boundary. The strain measured parallel to the applied magnetic field is negative in the sample/field geometry used here. The strain saturates in fields of order 400 kA/m and is blocked by a compressive stress of order 2 MPa applied orthogonal to the magnetic field. The strain versus field curves exhibit appreciable hysteresis associated with the motion of the twin boundaries. A simple model accounts quantitatively for the dependence of strain on magnetic field and external stress using as input parameters only measured quantities.

Mesoporous silica nanoparticles (MSNs) are introduced as chemically and thermally stable nanomaterials with well-defined and controllable morphology and porosity. It is shown that these particles possess external and internal surfaces that can be selectively functionalized with multiple organic and inorganic groups. On the basis of these characteristics, the biocompatibility of silica, and their efficient uptake by mammalian cells, MSNs are proposed as the basis of nanodevices for the controlled release of drugs and genes into living cells.