An asymptotically consistent approximant method with application to soft- and hard-sphere fluids.

A modified Padé approximant is used to construct an equation of state, which has the same large-density asymptotic behavior as the model fluid being described, while still retaining the low-density behavior of the virial equation of state (virial series). Within this framework, all sequences of rational functions that are analytic in the physical domain converge to the correct behavior at the same rate, eliminating the ambiguity of choosing the correct form of Padé approximant. The method is applied to fluids composed of "soft" spherical particles with separation distance r interacting through an inverse-power pair potential, φ = ε(σ∕r)(n), where ε and σ are model parameters and n is the "hardness" of the spheres. For n < 9, the approximants provide a significant improvement over the 8-term virial series, when compared against molecular simulation data. For n ≥ 9, both the approximants and the 8-term virial series give an accurate description of the fluid behavior, when compared with simulation data. When taking the limit as n → ∞, an equation of state for hard spheres is obtained, which is closer to simulation data than the 10-term virial series for hard spheres, and is comparable in accuracy to other recently proposed equations of state. By applying a least square fit to the approximants, we obtain a general and accurate soft-sphere equation of state as a function of n, valid over the full range of density in the fluid phase.

Argonne intense pulsed neutron source used to solve the molecular structure of a novel organometallic complex.

The single-crystal structure of Mn(CO)(3)(C(7)H(11)) is the first to be solved by direct methods based on time-of-flight neutron diffraction data obtained at the Argonne Intense Pulsed Neutron Source. The molecule contains an unusual three-center, two-electron manganese-hydrogen-carbon interaction.

Organic superconductors--new benchmarks.

Recent advances in the design and synthesis of organic synthetic metals have yielded materials that have the highest superconducting transition temperatures (T(c) approximately 13 kelvin) reported for these systems. These materials have crystal structures consisting of alternating layers of organic donor molecules and inorganic anions. Organic superconductors have various electronic and magnetic properties and crystal structures that are similar to those of the inorganic copper oxide superconductors (which have high T(c) values); these similarities include highly anisotropic conductivities, critical fields, and short coherence lengths. The largest number of organic superconductors, including those with the highest T(c) values, are charge-transfer salts derived from the electron donor molecule BEDT-TTF or ET [bis(ethylenedithio)-tetrathiafulvalene]. The synthesis and crystal structures of these salts are discussed; their electrical, magnetic, and band electronic structure properties and their many similarities to the copper oxide superconductors are treated as well.

Molecular structure of an unusual organoactinide hydride complex determined solely by neutron diffraction.

The structure of an unusual organometallic complex, {Th[(CH(3))(5)C(5)](2) H(micro-H)}(2) . C(6)H(5)CH(3), has been determined from neutron diffraction data, using only the direct-methods program MULTAN. Besides providing accurate metrical information on the first organometallic actinide hydride complex, these results have general and far-reaching implications concerning the complexity and size of crystal structures that can be elucidated solely on the basis of neutron diffraction data.

Time filtering of event based neutron scattering data: A pathway to study the dynamic structural responses of materials.

Time-resolved diffraction has become a vital tool for probing dynamic responses to an applied stimulus. Such experiments traditionally use hardware solutions to histogram measured data into their respective bin. We will show that a major advantage of event-based data acquisition, which time-stamps measured diffraction data with 100 ns accuracy, is much preferred over hardware histogramming of the data by enabling postprocessing for advanced custom binning using a software solution. This approach is made even more powerful by coupling measured diffraction data with metadata about the applied stimuli and material response. In this work, we present a time-filter approach that leverages the power of event-based diffraction collection to reduce stroboscopic data measured over many hours into equally weighted segments that represent subsets of the response to a single cycle of the applied stimulus. We demonstrate this approach by observing ferroelectric/ferroelastic domain wall motion during electric field cycling of BaTiO3. The developed approach can readily be expanded to investigate other dynamic phenomena using complex sample environments.

One Dimensional(1D)-to-2D Crossover of Spin Correlations in the 3D Magnet ZnMn2O4.

We report on the intriguing evolution of the dynamical spin correlations of the frustrated spinel ZnMn2O4. Inelastic neutron scattering and magnetization studies reveal that the dynamical correlations at high temperatures are 1D. At lower temperature, these dynamical correlations become 2D. Surprisingly, the dynamical correlations condense into a quasi 2D Ising-like ordered state, making this a rare observation of two dimensional order on the spinel lattice. Remarkably, 3D ordering is not observed down to temperatures as low as 300 mK. This unprecedented dimensional crossover stems from frustrated exchange couplings due to the huge Jahn-Teller distortions around Mn(3+) ions on the spinel lattice.

Rural America. Unique opportunities for health care delivery and health services research.

A general deterioration is occurring in the quality of life of rural Americans, and it is affecting the quality of health and mental health service delivery. About 24% of the U.S. population lives in nonmetropolitan areas where the citizens are older, less well educated, have lower incomes, and are more homogeneous in terms of race and ethnicity. Medicare and private insurance discriminate against rural services in their reimbursement policies, and there is a shortage of health personnel in rural areas. However, there has been renewed congressional action to meet rural needs. Both the House and Senate have established rural caucuses, and an Office of Rural Health Policy has been established in the federal executive branch. Legislative successes were achieved between 1985 and 1988. Rural initiatives will provide psychology with unique opportunities in the next several years.

Gamma-ray and neutron diffraction studies of CoF2: magnetostriction, electron density and magnetic moments.

Accurate structure factors up to sin theta/lambda = 1.6 A(-1) have been measured with 316.5 keV gamma-rays from CoF(2), both at room temperature and in the antiferromagnetic state at 10 K. The same crystal was used to collect extended time-of-flight neutron diffraction data in the two magnetic states, which allowed an accurate determination of the fluorine positional parameter. For room temperature, the standard structural parameters are reported. At 10 K, a complete charge-density study has been carried out. The total number of 3d electrons on Co is found to be 6.95 (3). The experimental populations of the d orbitals agree with expectation from crystal field theory. The fluorine valence region exhibits a strong dipolar deformation. Electronic properties at the bond critical points and integrated atomic properties are derived from the static model electron density, revealing the Co-F interactions as purely ionic. On magnetic ordering, a shift of the fluorine ions of 1.5 (4) x 10(-3) A is found which confirms a prediction from theory of optical birefringence. The effect of magnetostriction on the distortion of the ligand coordination octahedra is compared for the late members of the 3d transition-metal difluorides. From neutron powder diffraction, an ordered magnetic moment of 2.60 (4) mu(B) per cobalt ion is found. Despite the strong deviation from the ideal spin value of 3 mu(B), there is still an appreciable orbital contribution to the local magnetic moment.

Treatment of periodontal defects with an absorbable membrane (polyglactin 910) with and without osseous grafting: case reports.

The purpose of these reports is to illustrate the possible use of polyglactin 910 as an absorbable membrane for periodontal healing. Eleven surgical sites in 10 patients are reported. Vicryl mesh was used on all sites, and osseous allograft material was used in 8 of these sites. Radiographic evaluation and sounding with anesthesia indicate improvement in the treated areas. Few adverse effects were seen at the treated sites. Therefore, polyglactin offers promise as a material for use in periodontal therapy, especially in deep infrabony pockets. Further controlled studies comparing polyglactin 910 and other resorbable materials as barrier membranes are needed to establish their safety and efficacy.

Guided tissue regeneration (GTR) of nonsubmerged implants in immediate extraction sites.

The learning objective of this article is the placement of nonsubmerged implants immediately after extraction, with membrane barriers, according to the principles of guided tissue regeneration (GTR). Fixtures were immobilized by engaging bone beyond the apex and were exposed to the oral cavity during healing. The implants and cell-occlusive barriers were placed in 6 patients; all barriers were removed by week 10. Three patients received freeze-dried bone allografts. A systemic antibiotic, an oral antimicrobial rinse, and reinforced plaque removal were employed. Radiographic and attachment level measurements at 3 and 6 months indicated that osseous regeneration had taken place and was still ongoing. All fixtures were restored after each implant reached 6-month maturity.

Double product and end-organ damage in African and Caucasian men: the SABPA study.

BACKGROUND: Increasing urbanisation in sub-Saharan African countries is causing a rapid increase in cardiovascular disease. Evidence suggests that Africans have higher blood pressures and a higher prevalence of hypertension-related cardiovascular morbidity and mortality, compared to Caucasians. We investigated double product (systolic blood pressure × heart rate), a substantial measure of cardiac workload, as a possible cardiovascular risk factor in African and Caucasian men. MATERIAL AND METHODS: The study consisted of 101 urbanised African and 101 Caucasian male school teachers. We measured 24h ambulatory blood pressure and the carotid cross-sectional wall area, and determined left ventricular hypertrophy electrocardiographically by means of the Cornell product. Urinary albumin and creatinine were analysed to obtain the albumin-to-creatinine ratio. RESULTS: Africans had higher 24h, daytime and nighttime systolic- and diastolic blood pressure, heart rate and resultant double product compared to the Caucasians. In addition, markers of end-organ damage, albumin-to-creatinine ratio and left ventricular hypertrophy were higher in the Africans while cross-sectional wall area did not differ. In Africans after single partial and multiple regression analysis, 24h systolic blood pressure, but not double product or heart rate, correlated positively with markers of end-organ damage (cross-sectional wall area: ß=0.398, P=0.005; left ventricular hypertrophy: ß=0.455, P<0.001; albumin-to-creatinine ratio: ß=0.280, P=0.012). No associations were evident in Caucasian men. CONCLUSIONS: Double product may not be a good marker of increased cardiovascular risk when compared to systolic blood pressure in African and Caucasian men.

Magnetic and orbital ordering in the spinel MnV2O4.

Neutron inelastic scattering and diffraction techniques have been used to study the MnV2O4 spinel system. Our measurements show the existence of two transitions to long-range ordered ferrimagnetic states, the first collinear and the second noncollinear. The lower temperature transition, characterized by development of antiferromagnetic components in the basal plane, is accompanied by a tetragonal distortion and the appearance of a gap in the magnetic excitation spectrum. The low-temperature noncollinear magnetic structure has been definitively resolved. Taken together, the crystal and magnetic structures indicate a staggered ordering of the V d orbitals. The anisotropy gap is a consequence of unquenched V orbital angular momentum.

Neutron and X-ray structural studies of short hydrogen bonds in photoactive yellow protein (PYP).

Photoactive yellow protein (PYP) from Halorhodospira halophila is a soluble 14 kDa blue-light photoreceptor. It absorbs light via its para-coumaric acid chromophore (pCA), which is covalently attached to Cys69 and is believed to be involved in the negative phototactic response of the organism to blue light. The complete structure (including H atoms) of PYP has been determined in D(2)O-soaked crystals through the application of joint X-ray (1.1 A) and neutron (2.5 A) structure refinement in combination with cross-validated maximum-likelihood simulated annealing. The resulting XN structure reveals that the phenolate O atom of pCA accepts deuterons from Glu46 O(epsilon2) and Tyr42 O(eta) in two unusually short hydrogen bonds. This arrangement is stabilized by the donation of a deuteron from Thr50 O(gamma1) to Tyr42 O(eta). However, the deuteron position between pCA and Tyr42 is only partially occupied. Thus, this atom may also interact with Thr50, possibly being disordered or fluctuating between the two bonds.

DNA homology and immunological cross-reactivity between Aeromonas hydrophila cytotonic toxin and cholera toxin.

DNA colony hybridization with three 18- to 20-base-long synthetic oligonucleotide probes for cholera toxin (CT) was used to screen 12 clinical isolates of Aeromonas hydrophila. Under stringent hybridizing (overnight at 40 degrees C) and washing (1 h at 50 degrees C) conditions, nine strains reacted with the 32P-labeled CT probes. Concentrated (10x) cell-free supernatants or lysates from eight cultures, heated at 56 degrees C for 20 min, produced cytotonic effects in Y-1 mouse adrenal cells and Chinese hamster ovary (CHO) cells and caused a 1.5- to 22-fold increase in production of cyclic AMP in CHO cells. Preincubation with anti-CT reduced the CHO cell titer of cell lysates by 10-fold. In the GM1 ganglioside enzyme-linked immunosorbent assay, heated supernatants and lysates gave readings equivalent to 3.5 to 100 ng of CT. Three proteins with molecular weights of 89,900, 37,000, and 11,000 reacted with anti-CT on immunoblots of cell lysates from sodium dodecyl sulfate-polyacrylamide gels. These results suggest that there is DNA homology and immunological cross-reactivity between CT and the A. hydrophila cytotonic toxin.

Use of the neisserial lipoprotein (Lip) for subtyping Neisseria gonorrhoeae.

The pathogenic Neisseria species N. meningitidis and N. gonorrhoeae possess an outer membrane lipoprotein, designated Lip, which is present in all strains tested. The predicted protein sequence of Lip consists of a consensus AAEAP amino acid repeat. The objective of this study was to determine the feasibility of using the Lip repeat number and sequence for subtyping of Neisseria gonorrhoeae. The lip genes of each isolate were amplified by PCR and sequenced to determine the repeat number and sequence. Among the 46 strains we examined, eight different Lip repeat numbers were identified, with lengths of 11 (1 strain), 12 (14 strains), 13 (2 strains), 14 (10 strains), 15 (5 strains), 16 (10 strains), 17 (3 strains), and 20 (1 strain) repeats. Analysis indicated differences in the sequences within the repeats that resulted in amino acid alterations in repeat classes that contained multiple strains. Among the 46 isolates examined, we were able to identify 17 unique Lip subtyping patterns.

Survival of Candida albicans in tropical marine and fresh waters.

A survey of Candida albicans indicated that the organism was present at all sites sampled in a rain forest stream and in near-shore coastal waters of Puerto Rico. In the rain forest watershed no relationship existed between densities of fecal coliforms and densities of C. albicans. At two pristine sites in the rain forest watershed both C. albicans and Escherichia coli survived in diffusion chambers for extended periods of time. In near-shore coastal waters C. albicans and E. coli survival times in diffusion chambers were enhanced by effluent from a rum distillery. The rum distillery effluent had a greater effect on E. coli than on C. albicans survival in the diffusion chambers. These studies show that neither E. coli nor C. albicans organisms are good indicators of recent fecal contamination in tropical waters. It further demonstrates that pristine freshwater environments and marine waters receiving organic loading in the tropics can support densities of C. albicans which may be a health hazard.

Box length search algorithm for molecular simulation of systems containing periodic structures.

We have developed a box length search algorithm to efficiently find the appropriate box dimensions for constant-volume molecular simulation of periodic structures. The algorithm works by finding the box lengths that equalize the pressure in each direction while maintaining constant total volume. Maintaining the volume at a fixed value ensures that quantitative comparisons can be made between simulation and experimental, theoretical or other simulation results for systems that are incompressible or nearly incompressible. We test the algorithm on a system of phase-separated block copolymers that has a preferred box length in one dimension. We also describe and test a Monte Carlo algorithm that allows the box lengths to change while maintaining constant volume. We find that the box length search algorithm converges at least two orders of magnitude more quickly than the variable box length Monte Carlo method. Although the box length search algorithm is not ergodic, it successfully finds the box length that minimizes the free energy of the system. We verify this by examining the free energy as determined by the Monte Carlo simulation.

Na2Fe(CN)5(NO).2D2O at 11 and 293 K by X-ray, and at 15 K by neutron diffraction.

The crystal structure of Na(2)Fe(CN)(5)(NO).2D(2)O, disodium pentacyanonitrosylferrate(III) bis(dideuterium oxide), has been determined by X-ray diffraction at 11 and 293 K, and by neutron diffraction at 15 K. The accurate and extensive data sets lead to more precise determinations than are available from earlier work. The agreement in atomic positional and displacement parameters between the determinations at low temperature is very good.

Structural and EPR study of the dependence on deuteration of the Jahn-Teller distortion in ammonium hexaaquacopper(II) sulfate, (NH4).

The variation of the EPR spectra with degree of deuteration of the partially deuterated Tutton salt ammonium hexaaquacopper(II) sulfate, (NH4)2[Cu(H2O)6](SO4)2, has been measured at 293 K. The measurements indicate that the structure changes quite abruptly from that of the pure hydrogenous salt to that of the fully deuterated salt at approximately 50% deuteration. The structure of a crystal in which approximately 42% of the hydrogen atoms were replaced by deuterium was elucidated at 15 K by single-crystal time-of-flight neutron diffraction. The hexaaquacopper(II) complex exhibits an orthorhombically distorted, tetragonally elongated octahedral coordination geometry (Cu-O bond distances of 2.281(1), 2.007(1), and 1.975(1) A). The structure is very similar to that reported for the undeuterated salt at 9.6 K, and markedly different from that of the fully deuterated compound at 15 K, which has similar Cu-O bond lengths but with the directions of the long and intermediate bonds interchanged. There is no evidence for disorder or partial switching of the Cu-O bond directions. This is consistent with the temperature dependence of the EPR spectrum of the approximately 42% deuterated compound, which indicates a thermal equilibrium between the two structural forms close to room temperature similar to that reported for the undeuterated compound, but complete reversion to the low-temperature phase on cooling to 5 K. The possible influence of deuteration upon the hydrogen-bonding distances and the bearing of this upon the structural modifications of the compound are discussed.