Search results for "dynamic"
showing 10 items of 12329 documents
Proactive avoidance behaviour and pace-of-life syndrome in Atlantic salmon
2019
Individuals in a fish population differ in key life-history traits such as growth rate and body size. This raises the question of whether such traits cluster along a fast-slow growth continuum according to a pace-of-life syndrome (POLS). Fish species like salmonids may develop a bimodal size distribution, providing an opportunity to study the relationships between individual growth and behavioural responsiveness. Here we test whether proactive characteristics (bold behaviour coupled with low post-stress cortisol production) are related to fast growth and developmental rate in Atlantic salmon, Salmo salar . Boldness was tested in a highly controlled two-tank hypoxia test were oxygen levels …
Force Field for Water over Pt(111): Development, Assessment, and Comparison
2018
Metal/water interfaces are key in many natural and industrial processes, such as corrosion, atmospheric, or environmental chemistry. Even today, the only practical approach to simulate large interfaces between a metal and water is to perform force-field simulations. In this work, we propose a novel force field, GAL17, to describe the interaction of water and a Pt(111) surface. GAL17 builds on three terms: (i) a standard Lennard-Jones potential for the bonding interaction between the surface and water, (ii) a Gaussian term to improve the surface corrugation, and (iii) two terms describing the angular dependence of the interaction energy. The 12 parameters of this force field are fitted again…
Angular Trapping of Anisometric Nano-Objects in a Fluid
2012
We demonstrate the ability to trap, levitate, and orient single anisometric nanoscale objects with high angular precision in a fluid. An electrostatic fluidic trap confines a spherical object at a spatial location defined by the minimum of the electrostatic system free energy. For an anisometric object and a potential well lacking angular symmetry, the system free energy can further strongly depend on the object's orientation in the trap. Engineering the morphology of the trap thus enables precise spatial and angular confinement of a single levitating nano-object, and the process can be massively parallelized. Since the physics of the trap depends strongly on the surface charge of the objec…
Efficient Linear-Scaling Density Functional Theory for Molecular Systems
2013
Despite recent progress in linear scaling (LS) density function theory (DFT), the computational cost of the existing LS methods remains too high for a widespread adoption at present. In this work, we exploit nonorthogonal localized molecular orbitals to develop a series of LS methods for molecular systems with a low computational overhead. High efficiency of the proposed methods is achieved with a new robust two-stage variational procedure or by replacing the optimization altogether with an accurate nonself-consistent approach. We demonstrate that, even for challenging condensed-phase systems, the implemented LS methods are capable of extending the range of accurate DFT simulations to molec…
Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds
2016
We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used P…
Predicting habitat suitability for Ixodes ricinus and Ixodes persulcatus ticks in Finland
2022
AbstractBackgroundTicks are responsible for transmitting several notable pathogens worldwide. Finland lies in a zone where two human-biting tick species co-occur:IxodesricinusandIxodespersulcatus. Tick densities have increased in boreal regions worldwide during past decades, and tick-borne pathogens have been identified as one of the major threats to public health in the face of climate change.MethodsWe used species distribution modelling techniques to predict the distributions ofI.ricinusandI.persulcatus,using aggregated historical data from 2014 to 2020 and new tick occurrence data from 2021. By aiming to fill the gaps in tick occurrence data, we created a new sampling strategy across Fin…
Modeling mass transfer in fracture flows with the time domain-random walk method
2019
The time domain-random walk method was developed further for simulating mass transfer in fracture flows together with matrix diffusion in surrounding porous media. Specifically, a time domain-random walk scheme was developed for numerically approximating solutions of the advection-diffusion equation when the diffusion coefficient exhibits significant spatial variation or even discontinuities. The proposed scheme relies on second-order accurate, central-difference approximations of the advective and diffusive fluxes. The scheme was verified by comparing simulated results against analytical solutions in flow configurations involving a rectangular channel connected on one side with a porous ma…
Study of J/ψ Production in Jets
2017
The production of $J/\psi$ mesons in jets is studied in the forward region of proton-proton collisions using data collected with the LHCb detector at a center-of-mass energy of 13 TeV. The fraction of the jet transverse momentum carried by the $J/\psi$ meson, $z \equiv p_{\rm T}(J/\psi)/p_{\rm T}({\rm jet})$, is measured using jets with $p_{\rm T}({\rm jet}) > 20$ GeV in the pseudorapidity range $2.5 < \eta({\rm jet}) < 4.0$. The observed $z$ distribution for $J/\psi$ mesons produced in $b$-hadron decays is consistent with expectations. However, the results for prompt $J/\psi$ production do not agree with predictions based on fixed-order non-relativistic QCD. This is the first measurement o…
Stability of the human microbiome. Health and disease imprinted in the time variability of the human microbiota.
2019
Animal microbiota plays an essential role in keeping the physiological status of the host healthy. This microbiota consists of hundreds of different species that inhabit the host, and whose composition varies on a daily basis due to multiple factors as diets, medicine intakes, lifestyle or diseases. It is a highly dynamical system that shows variability even when the host is in a healthy condition, but visible changes happen when the system is perturbed. Thus, the main objective of this thesis aimed to study the temporal variability of human microbiota, and link it to the health status of the host. For this, we proposed a formal definition of stability in microbial systems based on the use …
Physico-chemical investigation of the state of cyanamide confined in AOT and lecithin reversed micelles
2004
Sodium bis(2-ethylhexyl)sulfosuccinate (AOT) and lecithin reversed micelles containing cyanamide have been investigated by small-angle X-ray scattering, FT-IR, and 1H NMR spectroscopy at various cyanamide-to-surfactant molar ratio (X) and at fixed surfactant concentration (0.1 mol kg-1). Experimental data are consistent with a model of cyanamide molecules confined in reversed micelles, quite uniformly distributed among them and mainly located among surfactant headgroups. SAXS data analysis leads also to hypothesize a unidimensional growth of the reversed micelles with increasing the X value. Moreover, the cyanamide state and the cyanamide/cyanamide interactions in reversed micelles have bee…