Voronoi Decomposition of Cardiovascular Dependency Structures in Different Ambient Conditions: An Entropy Study
Ontology highlight
ABSTRACT:
SUBMITTER: Bajic D
PROVIDER: S-EPMC7514447 | biostudies-literature | 2019 Nov
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:Many different phase structures have been discovered for silver iodides. The β and γ phases were found to be the most common ones at ambient conditions, while the rock-salt phase was found to be stable under pressures between 400 MPa and 11.3 GPa. Recently, the α phase was demonstrated to be stable under ambient conditions when the particle sizes were reduced to below 10 nm. However, no other phase has been reported to be stable for silver iodides under ambient conditions. Rock-salt and helix structures have been found to be stable under ambient conditions in this study. The structures have been characterized by elemental mapping, Raman scattering, and high-resolution transmission electron microscopy. The stabilities of these structures were also confirmed by molecular dynamics and density functional theory.
| S-EPMC8291502 | biostudies-literature
Project description:Data generated from a system of interest typically consists of measurements on many covariate features and possibly multiple response features across all subjects in a designated ensemble. Such data is naturally represented by one response-matrix against one covariate-matrix. A matrix lattice is an advantageous platform for simultaneously accommodating heterogeneous data types: continuous, discrete and categorical, and exploring hidden dependency among/between features and subjects. After each feature being individually renormalized with respect to its own histogram, the categorical version of mutual conditional entropy is evaluated for all pairs of response and covariate features according to the combinatorial information theory. Then, by applying Data Could Geometry (DCG) algorithmic computations on such a mutual conditional entropy matrix, multiple synergistic feature-groups are partitioned. Distinct synergistic feature-groups embrace distinct structures of dependency. The explicit details of dependency among members of synergistic features are seen through mutliscale compositions of blocks computed by a computing paradigm called Data Mechanics. We then propose a categorical pattern matching approach to establish a directed associative linkage: from the patterned response dependency to serial structured covariate dependency. The graphic display of such a directed associative linkage is termed an information flow and the degrees of association are evaluated via tree-to-tree mutual conditional entropy. This new universal way of discovering system knowledge is illustrated through five data sets. In each case, the emergent visible heterogeneity is an organization of discovered knowledge.
| S-EPMC6006982 | biostudies-literature
Project description:We study the problem of decomposing a volume with a smooth boundary into a collection of Voronoi cells. Unlike the dual problem of conforming Delaunay meshing, a principled solution to this problem for generic smooth surfaces remained elusive. VoroCrust leverages ideas from weighted ?-shapes and the power crust algorithm to produce unweighted Voronoi cells conforming to the surface, yielding the first provably-correct algorithm for this problem. Given a ?-sparse ?-sample, we work with the balls of radius ? times the local feature size centered at each sample. The corners of the union of these balls on both sides of the surface are the Voronoi sites and the interface of their cells is a watertight surface reconstruction embedded in the dual shape of the union of balls. With the surface protected, the enclosed volume can be further decomposed by generating more sites inside it. Compared to clipping-based algorithms, VoroCrust cells are full Voronoi cells, with convexity and fatness guarantees. Compared to the power crust algorithm, VoroCrust cells are not filtered, are unweighted, and offer greater flexibility in meshing the enclosed volume by either structured or randomly genenerated samples.
| S-EPMC6344055 | biostudies-literature
Project description:Acid dissociation, and thus liberation of excess protons in small water droplets, impacts on diverse fields such as interstellar, atmospheric or environmental chemistry. At cryogenic temperatures below 1?K, it is now well established that as few as four water molecules suffice to dissociate the generic strong acid HCl, yet temperature-driven recombination sets in simply upon heating that cluster. Here, the fundamental question is posed of how many more water molecules are required to stabilize a hydrated excess proton at room temperature. Ab initio path integral simulations disclose that not five, but six water molecules are needed at 300?K to allow for HCl dissociation independently from nuclear quantum effects. In order to provide the molecular underpinnings of these observations, the classical and quantum free energy profiles were decomposed along the dissociation coordinate in terms of the corresponding internal energy and entropy profiles. What decides in the end about acid dissociation, and thus ion pair formation, in a specific microsolvated water cluster at room temperature is found to be a fierce competition between classical configurational entropy and internal energy, where the former stabilizes the undissociated state whereas the latter favors dissociation. It is expected that these are generic findings with broad implications on acid-base chemistry depending on temperature in small water assemblies.
| S-EPMC7540491 | biostudies-literature
Project description:A central question for causal inference is to decide whether a set of correlations fits a given causal structure. In general, this decision problem is computationally infeasible and hence several approaches have emerged that look for certificates of compatibility. Here, we review several such approaches based on entropy. We bring together the key aspects of these entropic techniques with unified terminology, filling several gaps and establishing new connections, all illustrated with examples. We consider cases where unobserved causes are classical, quantum and post-quantum, and discuss what entropic analyses tell us about the difference. This difference has applications to quantum cryptography, where it can be crucial to eliminate the possibility of classical causes. We discuss the achievements and limitations of the entropic approach in comparison to other techniques and point out the main open problems.
| S-EPMC5719630 | biostudies-literature
Project description:Phospholipids are essential building blocks of biological membranes. Despite a vast amount of very accurate experimental data, the atomistic resolution structures sampled by the glycerol backbone and choline headgroup in phoshatidylcholine bilayers are not known. Atomistic resolution molecular dynamics simulations have the potential to resolve the structures, and to give an arrestingly intuitive interpretation of the experimental data, but only if the simulations reproduce the data within experimental accuracy. In the present work, we simulated phosphatidylcholine (PC) lipid bilayers with 13 different atomistic models, and compared simulations with NMR experiments in terms of the highly structurally sensitive C-H bond vector order parameters. Focusing on the glycerol backbone and choline headgroups, we showed that the order parameter comparison can be used to judge the atomistic resolution structural accuracy of the models. Accurate models, in turn, allow molecular dynamics simulations to be used as an interpretation tool that translates these NMR data into a dynamic three-dimensional representation of biomolecules in biologically relevant conditions. In addition to lipid bilayers in fully hydrated conditions, we reviewed previous experimental data for dehydrated bilayers and cholesterol-containing bilayers, and interpreted them with simulations. Although none of the existing models reached experimental accuracy, by critically comparing them we were able to distill relevant chemical information: (1) increase of choline order parameters indicates the P-N vector tilting more parallel to the membrane, and (2) cholesterol induces only minor changes to the PC (glycerol backbone) structure. This work has been done as a fully open collaboration, using nmrlipids.blogspot.fi as a communication platform; all the scientific contributions were made publicly on this blog. During the open research process, the repository holding our simulation trajectories and files ( https://zenodo.org/collection/user-nmrlipids ) has become the most extensive publicly available collection of molecular dynamics simulation trajectories of lipid bilayers.
| S-EPMC4677354 | biostudies-literature
Project description:PurposeConsidering that time spent outdoors is protective for myopia, we investigated how ambient light levels reaching the eye varies across 9 outdoor and 4 indoor locations in 5 different environmental conditions.MethodsIlluminance (lux) was recorded using a lux meter under conditions of weather (sunny/cloudy), time of a day (7:00,10:00,13:00, and 16:00 hours), seasons (summer/winter), and sun protection (hat and cap) in outdoor and indoor locations. Nine outdoor locations were "open playground", "under a translucent artificial-shade", "under a porch facing east", "under a porch facing south", "under a big tree", "between three buildings", "within 4 buildings", and "canopy". As a ninth outdoor location, "Under a glass bowl" in the outdoor location was used as a simulation for "glass classroom model" and measurement was taken at the floor level only to determine in overall the illuminance conditions with glass covered on all sides. The 4 indoor locations included "room with multiple large windows", "room with combination light source", "room with multiple artificial lights", and "room with single artificial light".ResultsThe overall median illuminance level (median; Q1-Q3) recorded in 9 outdoor locations was 8 times higher than that of all indoor locations (1175;197-5400 lux vs. 179;50-333 lux). Highest illuminance in outdoor locations was recorded in "open playground" (9300;4100-16825 lux), followed by "under a translucent artificial shade (8180;4200-13300 lux) and the lowest in "within 4 buildings" (11;6-20 lux). Illuminance under 'Canopy', 'between three buildings' and 'within four buildings' was similar to that of indoor locations (<1000 lux). Time of the day, weather, season, sensor position and using sun protection did not alter illuminance to change from high to low level (>1000 to <1000 lux). Among indoor locations, illuminance in "room with multiple large windows" crossed 1000 lux at a specific time points on both sunny and cloudy days.ConclusionsIlluminance levels in outdoors and indoors varied with location type, but not with other conditions. Given the variation in illuminance in different locations, and the impact it may have on myopia control, appropriate detailed recommendations seems necessary while suggesting time outdoors as an anti-myopia strategy to ensure desired outcomes.
| S-EPMC8263252 | biostudies-literature
Project description:Fossilization processes and especially the role of bacterial activity during the preservation of organic material has not yet been well understood. Here, we report the results of controlled taphonomic experiments with crayfish in freshwater and sediment. 16S rRNA amplicon analyzes showed that the development of the bacterial community composition over time was correlated with different stages of decay and preservation. Three dominating genera, Aeromonas, Clostridium and Acetobacteroides were identified as the main drivers in the decomposition of crayfish in freshwater. Using micro-computed tomography (µ-CT), scanning electron microscopy (SEM) and confocal Raman spectroscopy (CRS), calcite clusters were detected after 3-4 days inside crayfish carcasses during their decomposition in freshwater at 24 °C. The precipitation of calcite clusters during the decomposition process was increased in the presence of the bacterial genus Proteocatella. Consequently, Proteocatella might be one of the bacterial genera responsible for fossilization.
| S-EPMC9883499 | biostudies-literature
Project description:Ammonia represents a promising liquid fuel for hydrogen storage, but its large-scale application is limited by the need for precious metal ruthenium (Ru) as catalyst. Here we report on highly efficient ammonia decomposition using novel high-entropy alloy (HEA) catalysts made of earth abundant elements. Quinary CoMoFeNiCu nanoparticles are synthesized in a single solid-solution phase with robust control over the Co/Mo atomic ratio, including those ratios considered to be immiscible according to the Co-Mo bimetallic phase diagram. These HEA nanoparticles demonstrate substantially enhanced catalytic activity and stability for ammonia decomposition, with improvement factors achieving >20 versus Ru catalysts. Catalytic activity of HEA nanoparticles is robustly tunable by varying the Co/Mo ratio, allowing for the optimization of surface property to maximize the reactivity under different reaction conditions. Our work highlights the great potential of HEAs for catalyzing chemical transformation and energy conversion reactions.
| S-EPMC6728353 | biostudies-literature
Project description:Despite its fundamental importance, physical mechanisms that govern friction are poorly understood. While a state of ultra-low friction, termed structural lubricity, is expected for any clean, atomically flat interface consisting of two different materials with incommensurate structures, some associated predictions could only be quantitatively confirmed under ultra-high vacuum (UHV) conditions so far. Here, we report structurally lubric sliding under ambient conditions at mesoscopic (?4,000-130,000?nm(2)) interfaces formed by gold islands on graphite. Ab initio calculations reveal that the gold-graphite interface is expected to remain largely free from contaminant molecules, leading to structurally lubric sliding. The experiments reported here demonstrate the potential for practical lubrication schemes for micro- and nano-electromechanical systems, which would mainly rely on an atomic-scale structural mismatch between the slider and substrate components, via the utilization of material systems featuring clean, atomically flat interfaces under ambient conditions.
| S-EPMC4931278 | biostudies-literature