864 research outputs found
Silicon chemistry in the mesosphere and lower thermosphere
Silicon is one of the most abundant elements in cosmic dust, and meteoric ablation injects a significant amount of Si into the atmosphere above 80âkm. In this study, a new model for silicon chemistry in the mesosphere/lower thermosphere is described, based on recent laboratory kinetic studies of Si, SiO, SiO2, and Si+. Electronic structure calculations and statistical rate theory are used to show that the likely fate of SiO2 is a two-step hydration to silicic acid (Si(OH)4), which then polymerizes with metal oxides and hydroxides to form meteoric smoke particles. This chemistry is then incorporated into a whole atmosphere chemistry-climate model. The vertical profiles of Si+ and the Si+/Fe+ ratio are shown to be in good agreement with rocket-borne mass spectrometric measurements between 90 and 110âkm. Si+ has consistently been observed to be the major meteoric ion around 110âkm; this implies that the relative injection rate of Si from meteoric ablation, compared to metals such as Fe and Mg, is significantly larger than expected based on their relative chondritic abundances. Finally, the global abundances of SiO and Si(OH)4 show clear evidence of the seasonal meteoric input function, which is much less pronounced in the case of other meteoric species
Ab initio study of alanine polypeptide chains twisting
We have investigated the potential energy surfaces for alanine chains
consisting of three and six amino acids. For these molecules we have calculated
potential energy surfaces as a function of the Ramachandran angles Phi and Psi,
which are widely used for the characterization of the polypeptide chains. These
particular degrees of freedom are essential for the characterization of
proteins folding process. Calculations have been carried out within ab initio
theoretical framework based on the density functional theory and accounting for
all the electrons in the system. We have determined stable conformations and
calculated the energy barriers for transitions between them. Using a
thermodynamic approach, we have estimated the times of characteristic
transitions between these conformations. The results of our calculations have
been compared with those obtained by other theoretical methods and with the
available experimental data extracted from the Protein Data Base. This
comparison demonstrates a reasonable correspondence of the most prominent
minima on the calculated potential energy surfaces to the experimentally
measured angles Phi and Psi for alanine chains appearing in native proteins. We
have also investigated the influence of the secondary structure of polypeptide
chains on the formation of the potential energy landscape. This analysis has
been performed for the sheet and the helix conformations of chains of six amino
acids.Comment: 24 pages, 10 figure
Rotational cooling of heteronuclear molecular ions with ^1-Sigma, ^2-Sigma, ^3-Sigma and ^2-Pi electronic ground states
The translational motion of molecular ions can be effectively cooled
sympathetically to translational temperatures below 100 mK in ion traps through
Coulomb interactions with laser-cooled atomic ions. The ro-vibrational degrees
of freedom, however, are expected to be largely unaffected during translational
cooling. We have previously proposed schemes for cooling of the internal
degrees of freedom of such translationally cold but internally hot
heteronuclear diatomic ions in the simplest case of ^1-Sigma electronic ground
state molecules. Here we present a significant simplification of these schemes
and make a generalization to the most frequently encountered electronic ground
states of heteronuclear molecular ions: ^1-Sigma, ^2-Sigma, ^3-Sigma and ^2-Pi.
The schemes are relying on one or two laser driven transitions with the
possible inclusion of a tailored incoherent far infrared radiation field.Comment: 16 pages, 13 figure
Impurity effects on the melting of Ni clusters
We demonstrate that the addition of a single carbon impurity leads to
significant changes in the thermodynamic properties of Ni clusters consisting
of more than a hundred atoms. The magnitude of the change induced is dependent
upon the parameters of the Ni-C interaction. Hence, thermodynamic properties of
Ni clusters can be effectively tuned by the addition of an impurity of a
particular type. We also show that the presence of a carbon impurity
considerably changes the mobility and diffusion of atoms in the Ni cluster at
temperatures close to its melting point. The calculated diffusion coefficients
of the carbon impurity in the Ni cluster can be used for a reliable estimate of
the growth rate of carbon nanotubes.Comment: 27 pages, 13 figure
When Reintroductions are Augmentations: The Genetic Legacy of Fishers (Martes Pennanti) in Montana
Fishers (Martes pennanti) were purportedly extirpated from Montana by 1930 and extant populations are assumed to be descended from translocated fishers. To determine the lineage of fisher populations, we sequenced 2 regions of the mitochondrial DNA genome from 207 tissue samples from British Columbia, Minnesota, Wisconsin, and Montana. In northwestern Montana, fishers share haplotypes with samples from the upper Midwest and British Columbia; in west-central Montana, we detected haplotypes found in British Columbia samples, but also detected a control region and cytochrome-b haplotype not found in source populations. Based on the unique haplotypes found in west-central Montana, we propose that individuals with these haplotypes are descended from a relic population. Fishers in northwestern Montana are likely descended from fishers from the Midwest and British Columbia
Rearrangement of cluster structure during fission processes
Results of molecular dynamics simulations of fission reactions and are presented. Dependence
of the fission barriers on isomer structure of the parent cluster is analyzed.
It is demonstrated that the energy necessary for removing homothetic groups of
atoms from the parent cluster is largely independent of the isomer form of the
parent cluster. Importance of rearrangement of the cluster structure during the
fission process is elucidated. This rearrangement may include transition to
another isomer state of the parent cluster before actual separation of the
daughter fragments begins and/or forming a "neck" between the separating
fragments
Geospatial information infrastructures
Manual of Digital Earth / Editors: Huadong Guo, Michael F. Goodchild, Alessandro Annoni .- Springer, 2020 .- ISBN: 978-981-32-9915-3Geospatial information infrastructures (GIIs) provide the technological, semantic,organizationalandlegalstructurethatallowforthediscovery,sharing,and use of geospatial information (GI). In this chapter, we introduce the overall concept and surrounding notions such as geographic information systems (GIS) and spatial datainfrastructures(SDI).WeoutlinethehistoryofGIIsintermsoftheorganizational andtechnologicaldevelopmentsaswellasthecurrentstate-of-art,andreïŹectonsome of the central challenges and possible future trajectories. We focus on the tension betweenincreasedneedsforstandardizationandtheever-acceleratingtechnological changes. We conclude that GIIs evolved as a strong underpinning contribution to implementation of the Digital Earth vision. In the future, these infrastructures are challengedtobecomeïŹexibleandrobustenoughtoabsorbandembracetechnological transformationsandtheaccompanyingsocietalandorganizationalimplications.With this contribution, we present the reader a comprehensive overview of the ïŹeld and a solid basis for reïŹections about future developments
Associations between tooth wear and dental sleep disorders : A narrative overview
Objectives Tooth wear is a common finding in adult patients with dental sleep disorders. The aim of this paper was to review the literature on the possible associations between tooth wear and the following dental sleep disorders: sleep-related oro-facial pain, oral moistening disorders, gastroesophageal reflux disease (GERD), obstructive sleep apnoea syndrome (OSAS) and sleep bruxism. Methods A PubMed search was performed on 1 June 2018 using MeSH terms in the following query: Tooth Wear AND (Facial Pain OR Temporomandibular Joint Disorders OR Xerostomia OR Sialorrhea OR Gastroesophageal Reflux OR Sleep Apnea Syndrome OR Sleep Bruxism). Results The query yielded 706 reports on tooth wear and the mentioned dental sleep disorders. Several associations between tooth wear and the dental sleep disorders were suggested in the literature. It could be concluded that: (a) tooth wear is associated with dental pain and/or hypersensitivity; (b) oral dryness is associated with tooth wear, oro-facial pain and sleep bruxism; (c) GERD is associated with tooth wear, oro-facial pain, oral dryness, OSAS and sleep bruxism; (d) OSAS is associated with oral dryness, GERD and sleep bruxism; and (e) sleep bruxism is associated with tooth wear. Conclusions Tooth wear is associated with the dental sleep disorders oro-facial pain, oral dryness, GERD and sleep bruxism. The dental sleep disorders are interlinked with each other, which leads to indirect associations as well, and makes the consequences of each single condition difficult to disentangle. Knowledge of these associations is clinically relevant, but more research is needed to confirm their validity.Peer reviewe
Extended Hartree-Fock method based on pair density functional theory
A practical electronic structure method in which a two-body functional is the
fundamental variable is constructed. The basic formalism of our method is
equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it
Density Matrices and Density Functionals}, Ed. R. Erdahl and V. H. Smith Jr.,
D. Reidel, (1987)]. The implementation of the method consists of solving
Hartree-Fock equations and using the resulting orbitals to calculate two-body
corrections to account for correlation. The correction terms are constructed so
that the energy of the system in the absence of external potentials can be made
to correspond to approximate expressions for the energy of the homogeneous
electron gas. In this work the approximate expressions we use are based on the
high-density limit of the homogeneous electron gas. Self-interaction is
excluded from the two-body functional itself. It is shown that our pair density
based functional does not suffer from the divergence present in many density
functionals when homogeneous scaling is applied. Calculations based on our pair
density functional lead to quantitative results for the correlation energies of
atomic test cases.Comment: to appear in Physical Review
Diagnosing and managing sleep apnea in patients with chronic cerebrovascular disease: a randomized trial of a home-based strategy
Background
Obstructive sleep apnea is common and associated with poor outcomes after stroke or transient ischemic attack (TIA). We sought to determine whether the intervention strategy improved sleep apnea detection, obstructive sleep apnea (OSA) treatment, and hypertension control among patients with chronic cerebrovascular disease and hypertension.
Methods
In this randomized controlled strategy trial intervention, patients received unattended polysomnography at baseline, and patients with OSA (apnea-hypopnea index â„5 events/h) received auto-titrating continuous positive airway pressure (CPAP) for up to 1 year. Control patients received usual care and unattended polysomnography at the end of the study, to identify undiagnosed OSA. Both groups received 24-h blood pressure assessments at baseline and end of the study. âExcellentâ CPAP adherence was defined as cumulative use of â„4 h/night for â„70% of the nights.
Results
Among 225 randomized patients (115 control; 110 intervention), 61.9% (120/194) had sleep apnea. The strategy successfully diagnosed sleep apnea with 97.1% (102/105) valid studies; 90.6% (48/53, 95% CI 82.7â98.4%) of sleep apnea was undiagnosed among control patients. The intervention improved long-term excellent CPAP use: 38.6% (22/57) intervention versus 0% (0/2) control (p < 0.0001). The intervention did not improve hypertension control in this population with well-controlled baseline blood pressure: intervention, 132.7 mmHg (±standard deviation, 14.1) versus control, 133.8 mmHg (±14.0) (adjusted difference, â1.1 mmHg, 95% CI (â4.2, 2.0)), p = 0.48).
Conclusions
Patients with cerebrovascular disease and hypertension have a high prevalence of OSA. The use of portable polysomnography, and auto-titrating CPAP in the patientsâ homes, improved both the diagnosis and the treatment for sleep apnea compared with usual care but did not lower blood pressure
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