A potential benefit of swimming together in coordinated schools is to allow fish to extract energy from vortices shed by their neighbours, thus reducing the costs of locomotion. This hypothesis has ...been very hard to test in real fish schools, and it has proven very difficult to replicate the complex hydrodynamics at relevant Reynolds numbers using computational simulations. A complementary approach, and the one we adopt here, is to develop and analyse the performance of biomimetic autonomous robotic models that capture the salient kinematics of fish-like swimming, and also interact via hydrodynamic forces. We developed bio-inspired robotic fish which perform sub-carangiform locomotion, and measured the speed and power consumption of robots when swimming in isolation and when swimming side-by-side in pairs. We found that swimming side-by-side confers a substantial increase in both the speed and efficiency of locomotion of both fish regardless of the relative phase relationship of their body undulations. However, we also find that each individual can slightly increase their own power efficiency if they change relative tailbeat phase by approximately 0.25
with respect to, and at the energetic expense of, their neighbour. This suggests the possibility of a competitive game-theoretic dynamic between individuals in swimming groups. Our results also demonstrate the potential applicability of our platform, and provide a natural connection between the biology and robotics of collective motion.
Bighorn sheep (Ovis canadensis) can live in extremely harsh environments and subsist on submaintenance diets for much of the year. Under these conditions, energy stored as body fat serves as an ...essential reserve for supplementing dietary intake to meet metabolic demands of survival and reproduction. We developed equations to predict ingesta-free body fat in bighorn sheep using ultrasonography and condition scores in vivo and carcass measurements postmortem. We then used in vivo equations to investigate the relationships between body fat, pregnancy, overwinter survival, and population growth in free-ranging bighorn sheep in California and Nevada. Among 11 subpopulations that included alpine winter residents and migrants, mean ingesta-free body fat of lactating adult females during autumn ranged between 8.8% and 15.0%; mean body fat for nonlactating females ranged from 16.4% to 20.9%. In adult females, ingesta-free body fat > 7.7% during January (early in the second trimester) corresponded with a > 90% probability of pregnancy and ingesta-free body fat > 13.5% during autumn yielded a probability of overwinter survival > 90%. Mean ingesta-free body fat of lactating females in autumn was positively associated with finite rate of population increase (λ) over the subsequent year in bighorn sheep subpopulations that wintered in alpine landscapes. Bighorn sheep with ingesta-free body fat of 26% in autumn and living in alpine environments possess energy reserves sufficient to meet resting metabolism for 83 days on fat reserves alone. We demonstrated that nutritional condition can be a pervasive mechanism underlying demography in bighorn sheep and characterizes the nutritional value of their occupied ranges. Mountain sheep are capital survivors in addition to being capital breeders, and because they inhabit landscapes with extreme seasonal forage scarcity, they also can be fat reserve obligates. Quantifying nutritional condition is essential for understanding the quality of habitats, how it underpins demography, and the proximity of a population to a nutritional threshold.
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•Review of spin-crossover chemistry and photochemistry relevant to Fe(II) complexes.•Comparison of popular techniques in modern electronic structure theory.•Survey of computational ...work on Fe(II) spin-state energetics and photochemistry.
Effective strategies for designing Fe(II) coordination complexes with specifically tailored spin-state energetics can lead to advances in many areas of inorganic and materials chemistry. These include, but are not limited to, rational development of novel spin crossover complexes, efficient chromophores for photosensitization of dye-sensitized solar cells, and multifunctional materials. As the spin-state ordering of transition metal complexes is strongly rooted in their electronic structures, computational chemistry has naturally played an important role in assisting experimental work in this area. Unfortunately, despite many advances, accurate determination of the spin-state energetics of Fe(II) complexes still poses a remarkable challenge for virtually all applicable forms of electronic structure theory due to being controlled by a delicate balancing between correlation and exchange effects. This review focuses on some of the more notable successes and failures of modern electronic structure theory in properly describing these systems in the absence of solid-state effects. The strengths and weaknesses of using traditional wavefunction based methods and density functional theory are considered, and illustrative examples are provided to demonstrate that the modern computational chemist should make use of experimental data whenever possible and expect to utilize a combination of methods to obtain the best results. The review closes by briefly surveying some of the many interesting combined computational and experimental studies of Fe(II) chemistry that have lead to greater fundamental insight and practical understanding of this challenging class of systems.
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•Exchange-correlation energy contributes maximum toward the forward reaction.•CIs forms least stable complex with CO2.•SO2 exhibit five-membered heteroozonide adduct with CIs.•OH⋯O ...bonds possess higher charge transfer and electron density values.
Using high-level quantum chemical methods like CBS-QB3, CCSD(T), PBEPBE, the bonding and energy of the criegee intermediate (CI) CH2OO complexes, with atmospherically abundant gas molecules like H2O, CO, CO2, SO2, NO2, HCOOH, CH3OH and CH3CH3CO are studied. The interaction of CIs with these molecules results in hydrogen-bonded reaction complexes due to the zwitterionic character of CIs. Our findings indicate that CIs interact strongly with HCOOH, CH3OH, H2O and are weakly bonded to CO and CO2. The bonded complex of CIs with SO2 results in heteroozonide adduct. Energy decomposition analysis (EDA) reveals that the weakest interaction of CI with CO differs by 14 kcal/mol from that of the strongest criegee-HCOOH complex. EDA results augment well with the nature of bonding and charge transfer mechanism. Notably, exchange–correlation (XC) energy contributes maximum towards the interaction. Our IR analysis results suggest that CH2 and OO stretching frequencies of CIs are red-shifted with large charge transfers where distinct CH2 symmetric modes increase the rate in hydrogen-bonded criegee reaction complexes. The electronic transitions in UV absorption spectra show that the excitation wavelengths of CIs complexes with the atmospheric molecules is red-shifted.
•Deposition of Fe on MoS2 at ∼1000 K produces multiple Fe cluster shapes.•Fe clusters include fcc(111) triangular pyramids, and bcc(110) tents & mesas.•These clusters are shown to have comparable ...energies for small sizes.•Small clusters are fluxional sampling these distinct structures with similar energies.
Nucleation and growth of supported 3D metal clusters or crystallites during deposition on MoS2, or on other weakly-adhering layered materials, can potentially produce diverse growth shapes, and even crystal structures differing from the bulk metal. For Fe deposition on MoS2, SEM and AFM observations reveal three distinct crystallite shapes. By comparison with atomistic structure models incorporating realistic Fe-MoS2 interface structures, we conclude that these are: triangular fcc(111) pyramids with sloped {100} side facets; bcc(110) A-frame tents with sloped {100} side facets; and bcc(110) mesas with vertical {100} and {110} side facets. The following picture is proposed for the competitive formation of clusters and crystallites with different structures: (i) small nanoclusters formed at the onset of deposition exhibit facile fluxional dynamics allowing sampling of different crystal structures and shapes; (ii) sufficient fluxionality implies a Boltzmann distribution of sampled structures, and thus coexistence of different structures follows from the demonstrated similar energies for those structures; (iii) growing clusters reach a threshold size above which the characteristic time scale for restructuring exceeds that for cluster growth. Thereafter, clusters are locked-in to a specific crystal structure and shape as revealed by imaging of larger crystallites. Despite a penalty for fcc(111) over bcc(111) pyramids based on bulk energetics, favorable surface and interface energies makes them preferable for smaller sizes.
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Dislocations in molecular crystals Olson, Isabel A; Shtukenberg, Alexander G; Kahr, Bart ...
Reports on progress in physics,
09/2018, Letnik:
81, Številka:
9
Journal Article
Recenzirano
Dislocations in molecular crystals remain terra incognita. Owing to the complexity of molecular structure, dislocations in molecular crystals can be difficult to understand using only the ...foundational concepts devised over decades for hard materials. Herein, we review the generation, structure, and physicochemical consequences of dislocations in molecular crystals. Unlike metals, ceramics, and semiconductors, molecular crystals are often characterized by flexible building units of low symmetry, thereby limiting analysis, complicating modeling, and prompting new approaches to elucidate their role in crystallography from growth to mechanics. Such considerations affect applications ranging from plastic electronics and mechanical actuators to the tableting of pharmaceuticals.
One of the key challenges for nuclear physics today is to understand from first principles the effective interaction between hadrons with different quark content. First successes have been achieved ...using techniques that solve the dynamics of quarks and gluons on discrete space-time lattices
. Experimentally, the dynamics of the strong interaction have been studied by scattering hadrons off each other. Such scattering experiments are difficult or impossible for unstable hadrons
and so high-quality measurements exist only for hadrons containing up and down quarks
. Here we demonstrate that measuring correlations in the momentum space between hadron pairs
produced in ultrarelativistic proton-proton collisions at the CERN Large Hadron Collider (LHC) provides a precise method with which to obtain the missing information on the interaction dynamics between any pair of unstable hadrons. Specifically, we discuss the case of the interaction of baryons containing strange quarks (hyperons). We demonstrate how, using precision measurements of proton-omega baryon correlations, the effect of the strong interaction for this hadron-hadron pair can be studied with precision similar to, and compared with, predictions from lattice calculations
. The large number of hyperons identified in proton-proton collisions at the LHC, together with accurate modelling
of the small (approximately one femtometre) inter-particle distance and exact predictions for the correlation functions, enables a detailed determination of the short-range part of the nucleon-hyperon interaction.
Climate warming may lower environmental resource levels, growth, and fitness of many ectotherms. In a classic experiment, Brett and colleagues documented that growth rates of salmon depended ...strikingly on both temperature and food levels. Here we develop a simple bioenergetic model that explores how fixed temperatures and food jointly alter the thermal sensitivity of net energy gain. The model incorporates differing thermal sensitivities of energy intake and metabolism. In qualitative agreement with Brett’s results, it predicts that decreased food intake reduces growth rates, lowers optimal temperatures for growth, and lowers the highest temperatures sustaining growth (upper thermal limit). Consequently, ectotherms facing reduced food intake in warm environments should restrict activity to times when low body temperatures are biophysically feasible, but—in a warming world—that will force ectotherms to shorten activity times and thus further reduce food intake. This “metabolic meltdown” is a consequence of declining energy intake coupled with accelerating metabolic costs at high temperatures and with warming-imposed restrictions on activity. Next, we extend the model to explore how increasing mean environmental temperatures alter the thermal sensitivity of growth: when food intake is reduced, optimal temperatures and upper thermal limits for growth are lowered. We discuss our model’s key assumptions and caveats as well as its relationship to a recent model for phytoplankton. Both models illustrate that the deleterious impacts of climate warming on ectotherms will be amplified if food intake is also reduced, either because warming reduces standing food resources or because it restricts foraging time.
The transition from hand-held to hafted tool technology marked a significant shift in conceptualizing the construction and function of tools. Among other benefits, hafting is thought to have given ...users a significant biomechanical and physiological advantage in undertaking basic subsistence tasks compared with hand-held tools. It is assumed that addition of a handle improved the (bio)mechanical properties of a tool and upper limb by offering greater amounts of leverage, force and precision. This controlled laboratory study compares upper limb kinematics, electromyography and physiological performance during two subsistence tasks (chopping, scraping) using hafted and hand-held tools. Results show that hafted tool use elicits greater ranges of motion, greater muscle activity and greater net energy expenditure (EE) compared with hand-held equivalents. Importantly, however, these strategies resulted in reduced relative EE compared with the hand-held condition in both tasks. More specifically, the hafted axe prompted use of two well-known biomechanical strategies that help produce larger velocities at the distal end of the limb without requiring heavy muscular effort, thus improving the tool's functional efficiency and relative energy use. The energetic and biomechanical benefits of hafting arguably contributed to both the invention and spread of this technology.
Massive galaxy clusters are filled with a hot, turbulent and magnetized intra-cluster medium. Still forming under the action of gravitational instability, they grow in mass by accretion of supersonic ...flows. These flows partially dissipate into heat through a complex network of large-scale shocks, while residual transonic (near-sonic) flows create giant turbulent eddies and cascades. Turbulence heats the intra-cluster medium and also amplifies magnetic energy by way of dynamo action. However, the pattern regulating the transformation of gravitational energy into kinetic, thermal, turbulent and magnetic energies remains unknown. Here we report that the energy components of the intra-cluster medium are ordered according to a permanent hierarchy, in which the ratio of thermal to turbulent to magnetic energy densities remains virtually unaltered throughout the cluster's history, despite evolution of each individual component and the drive towards equipartition of the turbulent dynamo. This result revolves around the approximately constant efficiency of turbulence generation from the gravitational energy that is freed during mass accretion, revealed by our computational model of cosmological structure formation. The permanent character of this hierarchy reflects yet another type of self-similarity in cosmology, while its structure, consistent with current data, encodes information about the efficiency of turbulent heating and dynamo action.
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