Search results for "Dynamics"
showing 10 items of 9782 documents
Elucidating the ligand shell structure and dynamics of Au683MBA32 gold nanocluster using molecular dynamics simulations
2017
Synthesising novel gold nanoparticles and -clusters can be often easier than characterising them, and after experimental analysis many options for the possible molecular formula of the cluster may remain as equally valid options. These options may be investigated by quantum computational means, such as density functional theory, but since DFT includes the electronic interactions, this might take time and excessive effort if the amount of options is large. In this thesis a new way of easing the computational task is introduced by a novel method, that combines a guessing algorithm and molecular dynamics simulations. The algorithm produces possible structures by utilising existing structures o…
Virtual screening : development of a novel structure-based method
2013
Complex dynamics, hidden attractors and continuous approximation of a fractional-order hyperchaotic PWC system
2018
In this paper, a continuous approximation to studying a class of PWC systems of fractionalorder is presented. Some known results of set-valued analysis and differential inclusions are utilized. The example of a hyperchaotic PWC system of fractional order is analyzed. It is found that without equilibria, the system has hidden attractors.
Pairwise and higher-order measures of brain-heart interactions in children with temporal lobe epilepsy
2022
Abstract Objective. While it is well-known that epilepsy has a clear impact on the activity of both the central nervous system (CNS) and the autonomic nervous system (ANS), its role on the complex interplay between CNS and ANS has not been fully elucidated yet. In this work, pairwise and higher-order predictability measures based on the concepts of Granger Causality (GC) and partial information decomposition (PID) were applied on time series of electroencephalographic (EEG) brain wave amplitude and heart rate variability (HRV) in order to investigate directed brain-heart interactions associated with the occurrence of focal epilepsy. Approach. HRV and the envelopes of δ and α EEG activity re…
The electric properties of ionic solutions: a molecular dynamics (preliminary) study
2011
Dynamics of supercooled confined water measured by deep inelastic neutron scattering
2017
In this paper, we present the results of deep inelastic neutron scattering (DINS) measurements on supercooled water confined within the pores (average pore diameter ~ 20 Ã ) of a disordered hydrophilic silica matrix obtained through hydrolysis and polycondensation of the alkoxide precursor Tetra-Methyl-Ortho-Silicate via the sol-gel method. Experiments were performed at two temperatures (250 K and 210 K, i.e., before and after the putative liquidâliquid transition of supercooled confined water) on a âwetâ sample with hydration h ~ 40% w/w, which is high enough to have water-filled pores but low enough to avoid water crystallization. A virtually âdryâ sample at h ~ 7% was also inve…
Experimental evidence for a liquid-liquid crossover in deeply cooled confined water.
2014
International audience; In this work we investigate, by means of elastic neutron scattering, the pressure dependence of mean square displacements (MSD) of hydrogen atoms of deeply cooled water confined in the pores of a three-dimensional disordered SiO 2 xerogel; experiments have been performed at 250 and 210 K from atmospheric pressure to 1200 bar. The " pressure anomaly " of supercooled water (i.e., a mean square displacement increase with increasing pressure) is observed in our sample at both temperatures; however, contrary to previous simulation results and to the experimental trend observed in bulk water, the pressure effect is smaller at lower (210 K) than at higher (250 K) temperatur…
The boson peak of deeply cooled confined water reveals the existence of a low-temperature liquid-liquid crossover.
2014
International audience; The Boson peak of deeply cooled water confined in the pores of a silica xerogel is studied by inelastic neutron scattering at different hydration levels to separate the contributions from matrix, water on the pore surfaces and "internal" water. Our results reveal that at high hydration level, where the contribution from internal water is dominant, the temperature dependence of the Boson peak intensity shows an inflection point at about 225 K. The complementary use of differential scanning calorimetry to describe the thermodynamics of the system allows identifying the inflection point as the signature of a water liquid-liquid crossover.
Recent changes in chironomid communities and hypolimnetic oxygen conditions relate to organic carbon in subarctic ecotonal lakes
2018
A key question in aquatic elemental cycling is related to the influence of bottom water oxygen conditions in regulating the burial and release of carbon under climate warming. In this study, we used head capsules of Chironomidae larvae to assess community and diversity change between the past (estimated as Pre-Industrial Period) and present and to reconstruct changes in hypolimnetic oxygen conditions from 30 subarctic ecotonal lakes (northeastern Lapland) using the top-bottom paleolimnological approach applying surface sediment (topmost 0-2 cm) and reference (4-5 cm) samples. Subsequently, we tested the findings against dissolved organic carbon (DOC) concentration of the sites. We found tha…
Possible Contribution of T-pattern Detection and Analysis to the Study of the Behavioral Correlates of Afferent Inhibition.
2020
A pivotal tenet in modern behavioral sciences is that the study of behavior, in its most intimate structure, necessarily deals with time and, for this reason, behavioral dynamics are not intuitively perceivable and/or detectable (Eibl-Eibesfeldt, 1970). In reality, the possibility to describe a given behavior in terms of its structural/temporal features makes available new and detailed information otherwise unavailable. The aim of the present paper is to discuss the possible application of T-pattern detection and analysis, i.e., a multivariate approach specifically developed to describe the temporal structure of behavior, to the study of an important and still scantly investigated issue, na…