Glycine zinc sulfate penta-hydrate: redetermination at 10 K from time-of-flight neutron Laue diffraction

Single crystals of glycine zinc sulfate penta-hydrate [systematic name: hexa-aqua-zinc tetra-aquadiglycinezinc bis-(sulfate)], [Zn(H2O)6][Zn(C2H5NO2)2(H2O)4](SO4)2, have been grown by isothermal evaporation from aqueous solution at room temperature and characterized by single-crystal neutron diffraction. The unit cell contains two unique ZnO6 octa-hedra on sites of symmetry -1 and two SO4 tetra-hedra with site symmetry 1; the octa-hedra comprise one [tetra-aqua-diglycine zinc](2+) ion (centred on one Zn atom) and one [hexa-aqua-zinc](2+) ion (centred on the other Zn atom); the glycine zwitterion, NH3(+)CH2COO(-), adopts a monodentate coordination to the first Zn atom. All other atoms sit on general positions of site symmetry 1. Glycine forms centrosymmetric closed cyclic dimers due to N-H⋯O hydrogen bonds between the amine and carboxyl-ate groups of adjacent zwitterions and exhibits torsion angles varying from ideal planarity by no more than 1.2°, the smallest values for any known glycine zwitterion not otherwise constrained by a mirror plane. This work confirms the H-atom locations estimated in three earlier single-crystal X-ray diffraction studies with the addition of independently refined fractional coordinates and Uij parameters, which provide accurate inter-nuclear X-H (X = N, O) bond lengths and consequently a more accurate and precise depiction of the hydrogen-bond framework

Ab initio simulations of α- and β-ammonium carbamate (NH₄·NH₂CO₂), and the thermal expansivity of deuterated α-ammonium carbamate from 4.2 to 180 K by neutron powder diffraction

Experimental and computational studies of ammonium carbamate have been carried out, with the objective of studying the elastic anisotropy of the framework manifested in (i) the thermal expansion and (ii) the compressibility; furthermore, the relative thermodynamic stability of the two known polymorphs has been evaluated computationally. Using high-resolution neutron powder diffraction data, the crystal structure of α-ammonium carbamate (ND4·ND2CO2) has been refined [space group Pbca, Z = 8, with a = 17.05189 (15), b = 6.43531 (7), c = 6.68093 (7) Å and V = 733.126 (9) Å^{3} at 4.2 K] and the thermal expansivity of α-ammonium carbamate has been measured over the temperature range 4.2-180 K. The expansivity shows a high degree of anisotropy, with the b axis most expandable. The ab initio computational studies were carried out on the α- and β-polymorphs of ammonium carbamate using density functional theory. Fitting equations of state to the P(V) points of the simulations (run athermally) gave the following values: V0 = 744 (2) Å^{3} and bulk modulus K0 = 16.5 (4) GPa for the α-polymorph, and V0 = 713.6 (5) Å^{3} and K0 = 24.4 (4) GPa for the β-polymorph. The simulations show good agreement with the thermoelastic behaviour of α-ammonium carbamate. Both phases show a high-degree of anisotropy; in particular, α-ammonium carbamate shows unusual compressive behaviour, being determined to have negative linear compressibility (NLC) along its a axis above 5 GPa. The thermodynamically stable phase at ambient pressure is the α-polymorph, with a calculated enthalpy difference with respect to the β-polymorph of 0.399 kJ mol^{-1}; a transition to the β-polymorph could occur at ∼0.4 GPa

Limited value of pulse wave analysis in assessing arterial wave reflection and stiffness in the pulmonary artery

We explored the use of the augmentation index (AI) based on pulse wave analysis (PWA) in the pulmonary circulation as a measure of wave reflection and arterial stiffness in individuals with and without pulmonary arterial hypertension (PAH) and chronic thromboembolic pulmonary hypertension (CTEPH). Right heart catheterization was performed using a pressure and Doppler flow sensor–tipped catheter to obtain simultaneous pressure and flow velocity measurements in the pulmonary artery in 10 controls, 11 PAH patients, and 11 CTEPH patients. PWA was applied to the measured pressure, while wave intensity analysis (WIA) and wave separation analysis (WSA) were performed using both the pressure and velocity to determine the magnitudes and timings of reflected waves. Type C (AI 12%) waveform dominated in PAH patients, while there was a mixture of types A, B, and C among CTEPH patients. AI was greater and the inflection time shorter in CTEPH compared to PAH patients. There was a poor correlation between AI and arterial wave speed as well as measures of wave reflection derived from WIA and WSA. The infection point did not match the timing of the backward compression wave in ~50% of the cases. In patients with type C waveforms, the inflection time correlated well to the timing of the late systolic forward decompression wave caused by ventricular relaxation. In conclusion quantifying pulmonary arterial wave reflection and stiffness using AI based on PWA may be inaccurate and should therefore be discouraged

Einstein, von Frisch and the honeybee: a historical letter comes to light

AbstractThe work of the Nobel Laureate Karl von Frisch, the founder of this journal, was seminal in many ways. He established the honeybee as a key animal model for experimental behavioural studies on sensory perception, learning and memory, and first correctly interpreted its famous dance communication. Here, we report on a previously unknown letter by the Physicist and Nobel Laureate Albert Einstein that was written in October 1949. It briefly addresses the work of von Frisch and also queries how understanding animal perception and navigation may lead to innovations in physics. We discuss records proving that Einstein and von Frisch met in April 1949 when von Frisch visited the USA to present a lecture on bees at Princeton University. In the historical context of Einstein’s theories and thought experiments, we discuss some more recent discoveries of animal sensory capabilities alien to us humans and potentially valuable for bio-inspired design improvements. We also address the orientation of animals like migratory birds mentioned by Einstein 70 years ago, which pushes the boundaries of our understanding nature, both its biology and physics.</jats:p

Steps in the bacterial flagellar motor

The bacterial flagellar motor is a highly efficient rotary machine used by many bacteria to propel themselves. It has recently been shown that at low speeds its rotation proceeds in steps [Sowa et al. (2005) Nature 437, 916--919]. Here we propose a simple physical model that accounts for this stepping behavior as a random walk in a tilted corrugated potential that combines torque and contact forces. We argue that the absolute angular position of the rotor is crucial for understanding step properties, and show this hypothesis to be consistent with the available data, in particular the observation that backward steps are smaller on average than forward steps. Our model also predicts a sublinear torque-speed relationship at low torque, and a peak in rotor diffusion as a function of torque

Probabilistic Analysis of Facility Location on Random Shortest Path Metrics

The facility location problem is an NP-hard optimization problem. Therefore, approximation algorithms are often used to solve large instances. Such algorithms often perform much better than worst-case analysis suggests. Therefore, probabilistic analysis is a widely used tool to analyze such algorithms. Most research on probabilistic analysis of NP-hard optimization problems involving metric spaces, such as the facility location problem, has been focused on Euclidean instances, and also instances with independent (random) edge lengths, which are non-metric, have been researched. We would like to extend this knowledge to other, more general, metrics. We investigate the facility location problem using random shortest path metrics. We analyze some probabilistic properties for a simple greedy heuristic which gives a solution to the facility location problem: opening the $\kappa$ cheapest facilities (with $\kappa$ only depending on the facility opening costs). If the facility opening costs are such that $\kappa$ is not too large, then we show that this heuristic is asymptotically optimal. On the other hand, for large values of $\kappa$, the analysis becomes more difficult, and we provide a closed-form expression as upper bound for the expected approximation ratio. In the special case where all facility opening costs are equal this closed-form expression reduces to $O(\sqrt[4]{\ln(n)})$ or $O(1)$ or even $1+o(1)$ if the opening costs are sufficiently small.Comment: A preliminary version accepted to CiE 201

The autonomic brain: Multi-dimensional generative hierarchical modelling of the autonomic connectome.

The autonomic nervous system governs the body's multifaceted internal adaptation to diverse changes in the external environment, a role more complex than is accessible to the methods-and data scales-hitherto used to illuminate its operation. Here we apply generative graphical modelling to large-scale multimodal neuroimaging data encompassing normal and abnormal states to derive a comprehensive hierarchical representation of the autonomic brain. We demonstrate that whereas conventional structural and functional maps identify regions jointly modulated by parasympathetic and sympathetic systems, only graphical analysis discriminates between them, revealing the cardinal roles of the autonomic system to be mediated by high-level distributed interactions. We provide a novel representation of the autonomic system-a multidimensional, generative network-that renders its richness tractable within future models of its function in health and disease

The autonomic brain: multi-dimensional generative hierarchical modelling of the autonomic connectome

The autonomic nervous system governs the body's multifaceted internal adaptation to diverse changes in the external environment, a role more complex than is accessible to the methods — and data scales — hitherto used to illuminate its operation. Here we apply generative graphical modelling to large-scale multimodal neuroimaging data encompassing normal and abnormal states to derive a comprehensive hierarchical representation of the autonomic brain. We demonstrate that whereas conventional structural and functional maps identify regions jointly modulated by parasympathetic and sympathetic systems, only graphical analysis discriminates between them, revealing the cardinal roles of the autonomic system to be mediated by high-level distributed interactions. We provide a novel representation of the autonomic system — a multidimensional, generative network — that renders its richness tractable within future models of its function in health and disease

Controlled interfacial assembly of 2D curved colloidal crystals and jammed shells

Assembly of colloidal particles on fluid interfaces is a promising technique for synthesizing two-dimensional micro-crystalline materials useful in fields as diverse as biomedicine1, materials science2, mineral flotation3 and food processing4. Current approaches rely on bulk emulsification methods, require further chemical and thermal treatments, and are restrictive with respect to the materials employed5-9. The development of methods that exploit the great potential of interfacial assembly for producing tailored materials have been hampered by the lack of understanding of the assembly process. Here we report a microfluidic method that allows direct visualization and understanding of the dynamics of colloidal crystal growth on curved interfaces. The crystals are periodically ejected to form stable jammed shells, which we refer to as colloidal armour. We propose that the energetic barriers to interfacial crystal growth and organization can be overcome by targeted delivery of colloidal particles through hydrodynamic flows. Our method allows an unprecedented degree of control over armour composition, size and stability.Comment: 18 pages, 5 figure