Search results for " Dynamics"

showing 10 items of 4108 documents

Liquid structure of a water-in-salt electrolyte with a remarkably asymmetric anion

2021

Water-in-salt systems, i.e., super-concentrated aqueous electrolytes, such as lithium bis(trifluoromethanesulfonyl)imide (21 mol/kgwater), have been recently discovered to exhibit unexpectedly large electrochemical windows and high lithium transference numbers, thus paving the way to safe and sustainable charge storage devices. The peculiar transport features in these electrolytes are influenced by their intrinsically nanoseparated morphology, stemming from the anion hydrophobic nature and manifesting as nanosegregation between anions and water domains. The underlying mechanism behind this structure-dynamics correlation is, however, still a matter of strong debate. Here, we enhance the apol…

AnionsDYNAMICSLI+MOLECULAR-FORCE FIELDLOCAL-STRUCTUREWaterLithiumMolecular Dynamics Simulationmolecular-force field; particle meshewald; local-structure; ionic liquids; dynamics; viscosity; conductivity dependence; LI+PARTICLE MESH EWALElectrolytesIONIC LIQUIDSDEPENDENCECONDUCTIVITYVISCOSITY
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Micro magnetofluidics: droplet manipulation of double emulsions based on paramagnetic ionic liquids

2013

The ability to control and manipulate discrete fluid droplets by magnetic fields offers new opportunities in microfluidics. A surfactant-free and easy to realize technique for the continuous generation of double emulsion droplets, composed of an organic solvent and a paramagnetic ionic liquid, is applied. The inner phase of the emulsion droplet consists of imidazolium-based ionic liquids with either iron, manganese, nickel or dysprosium containing anions which provide paramagnetic behaviour. The double emulsion droplets are dispersed in a continuous phase of FC-40. All substances - the organic phase, the paramagnetic ionic liquid and the continuous phase -are immiscible. The magnetic proper…

AnionsIronMicrofluidicsMicrofluidicsBiomedical EngineeringMixing (process engineering)Analytical chemistryIonic LiquidsBioengineeringBiochemistryPhysics::Fluid DynamicsMagneticsParamagnetismchemistry.chemical_compoundNickelPhase (matter)DysprosiumPhysics::Atomic and Molecular ClustersCoalescence (physics)ManganeseChemistryImidazolesGeneral ChemistryMagnetic fieldCondensed Matter::Soft Condensed MatterChemical engineeringMagnetIonic liquidEmulsionshuman activitiesLab on a Chip
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Borate-driven gatelike scaffolding using mesoporous materials functionalised with saccharides.

2009

We report the development of an MCM-41 mesoporous support that is functionalised with saccharides at the pore outlets and contains the dye [Ru(bipy)(3)](2+) in the pores (solid S1; bipy = 2,2'-bipyridyl). For this hybrid system, the inhibition of mass transport of the dye from the pore voids to the bulk solution in the presence of borate is demonstrated in water at neutral pH. The formation of the corresponding boroester derivative is related to the selective reaction of borate with the appended saccharides. This control is selective and only anion borate, among several anions and cations, can act as a molecular tap and inhibit the delivery of the entrapped guest. Additionally, the S1-borat…

AnionsModels MolecularNanostructureOrganic ChemistryInorganic chemistrychemistry.chemical_elementSpectrometry X-Ray EmissionGeneral ChemistryMesoporous silicaSilicon DioxideCatalysisNanostructuresHydrolysisMolecular dynamicsNanoporechemistryPolysaccharidesPolymer chemistryBoratesHybrid materialMesoporous materialBoronChemistry (Weinheim an der Bergstrasse, Germany)
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Dimensionless Analysis Of Slurry Photocatalytic Reactors Using Two-Flux And Six-Flux Radiation Absorption-Scattering Models

2007

Photocatalytic oxidation (PCO) over titanium dioxide (TiO2) is a "green" sustainable process for the treatment and purification of water and wastewater. However,the application of PCO for wastewater treatment on an industrial scale is currently hindered by a lack of simple mathematical models that can be readily applied to reactor design. Current models are either too simplistic or too rigorous to be useful in photocatalytic reactor design, scale-up, and optimization. In this paper a simple mathematical model is presented for slurry, annular, photocatalytic reactors that still retains the essential elements of a rigorous approach while providing simple solutions. The model extends the appli…

AnnularPhotonPlug flowChemistryScatteringSettore ING-IND/25 - Impianti ChimiciFluxLaminar flowGeneral ChemistryMechanicsCatalysisPhotocatalysiRadiation scatteringFluid dynamicsTitanium dioxideThin filmPhysics::Chemical PhysicsAbsorption (electromagnetic radiation)Photocatalytic reactorDimensionless quantity
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Exact non-Markovian dynamics of Gaussian quantum channels: Finite-time and asymptotic regimes

2018

We investigate the Markovian and non-Markovian dynamics of Gaussian quantum channels, exploiting a recently introduced necessary and sufficient criterion and the ensuing measure of non-Markovianity based on the violation of the divisibility property of the dynamical map. We compare the paradigmatic instances of Quantum Brownian motion (QBM) and Pure Damping (PD) channels, and for the former we find that the exact dynamical evolution is always non-Markovian in the finite-time as well as in the asymptotic regimes, for any nonvanishing value of the non-Markovianity parameter. If one resorts to the rotating wave approximated (RWA) form of the QBM, that neglects the anomalous diffusion contribut…

Anomalous diffusionGaussianFOS: Physical sciencesMarkov process01 natural sciencesMeasure (mathematics)010305 fluids & plasmassymbols.namesakeQuantum stateAtomic and Molecular Physics0103 physical sciencesStatistical physics010306 general physicsQuantumMathematical PhysicsBrownian motionPhysicsQuantum PhysicsMathematical Physics (math-ph)Atomic and Molecular Physics and OpticsSystem dynamicsCondensed Matter - Other Condensed Mattersymbolsand OpticsQuantum Physics (quant-ph)Physics - OpticsOther Condensed Matter (cond-mat.other)Optics (physics.optics)Physical Review A
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Fragmentation of anthracene C14H10, acridine C13H9N and phenazine C12H8N2 ions in collisions with atoms

2014

International audience; We report experimental total, absolute, fragmentation cross sections for anthracene C14H10, acridine C13H9N, and phenazine C12H8N2 ions colliding with He at center-of-mass energies close to 100 eV. In addition, we report results for the same ions colliding with Ne, Ar, and Xe at higher energies. The total fragmentation cross sections for these three ions are the same within error bars for a given target. The measured fragment mass distributions reveal significant contributions from both delayed (≫10−12 s) statistical fragmentation processes as well as non-statistical, prompt (∼10−15 s), single atom knockout processes. The latter dominate and are often followed by sec…

AnthraceneInternal energyPhenazine[PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus]General Physics and Astronomy01 natural sciencesIonchemistry.chemical_compoundMolecular dynamicschemistryFragmentation (mass spectrometry)0103 physical sciencesAtomAcridine[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]Physical and Theoretical ChemistryAtomic physics010306 general physics010303 astronomy & astrophysics
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Characterization of the interaction of the antifungal and cytotoxic cyclic glycolipopeptide hassallidin with sterol-containing lipid membranes.

2019

Hassallidins are cyclic glycolipopeptides produced by cyanobacteria and other prokaryotes. The hassallidin structure consists of a peptide ring of eight amino acids where a fatty acid chain, additional amino acids, and sugar moieties are attached. Hassallidins show antifungal activity against several opportunistic human pathogenic fungi, but does not harbor antibacterial effects. However, they have not been studied on mammalian cells, and the mechanism of action is unknown. We purified hassallidin D from cultured cyanobacterium Anabaena sp. UHCC 0258 and characterized its effect on mammalian and fungal cells. Ultrastructural analysis showed that hassallidin D disrupts cell membranes, causin…

Antifungal AgentskolesteroliPeptideLipopeptide01 natural sciencesBiochemistrychemistry.chemical_compoundSTRUCTURE ELUCIDATIONCandida albicansMARINE CYANOBACTERIAmammalian cellsmembrane1183 Plant biology microbiology virologychemistry.chemical_classification0303 health sciencesCell DeathMembraneGlycopeptidesLipopeptideHERBICOLIN-ADEHYDROPEPTIDE LACTONEAmino acidSterolsCholesterolMembraneBiochemistrysolunsalpaajatMitochondrial Membranesmedicine.symptomBacterial outer membraneBiophysicsmechanismAntineoplastic Agentssaponin digitoninMolecular dynamicsCyanobacteriaITURIN-A03 medical and health sciencesLipopeptidesMembrane LipidsNATURAL-PRODUCTSCell Line TumormedicineHumansPropidium iodidesyanobakteerit030304 developmental biologyantimikrobiset yhdisteet010405 organic chemistryMAJOR COMPONENTCell BiologyluonnonaineetAnabaenaSterol0104 chemical sciencesMechanism of actionchemistrylipopeptidepeptiditMOLECULAR-DYNAMICS1182 Biochemistry cell and molecular biologyDrug Screening Assays AntitumorGlycolipidsBiochimica et biophysica acta. Biomembranes
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Recent advances in computational design of potent aromatase inhibitors: open-eye on endocrine-resistant breast cancers.

2019

Introduction: The vast majority of breast cancers (BC) are estrogen receptor positive (ER+). The most effective treatments to fight this BC type rely on estrogen deprivation therapy, by inhibiting the aromatase enzyme, which performs estrogen biosynthesis, or on blocking the estrogens signaling path via modulating/degrading the estrogen's specific nuclear receptor (estrogen receptor-?, ER?). While being effective at early disease stage, patients treated with aromatase inhibitors (AIs) may acquire resistance and often relapse after prolonged therapies. Areas covered: In this compendium, after an overview of the historical development of the AIs currently in clinical use, and of the computati…

Antineoplastic Agents Hormonalmedicine.drug_classCYP450sEstrogen receptorallostery; aromatase inhibitors; Breast cancer; CYP450s; ligand-based and structure-based drug design; molecular dynamics; virtual screeningBreast NeoplasmsMolecular Dynamics SimulationBioinformatics03 medical and health sciencesBreast cancer0302 clinical medicineBreast cancerDrug DiscoverymedicineEndocrine systemHumansAromataseSurvival rate030304 developmental biologyCause of deathNeoplasm Staging0303 health sciencesallosterybiologybusiness.industryAromatase Inhibitorsvirtual screeningmedicine.diseaseligand-based and structure-based drug designmolecular dynamicsSurvival RateNuclear receptorEstrogenDrug Resistance Neoplasm030220 oncology & carcinogenesisDrug Designbiology.proteinFemalebusinessExpert opinion on drug discovery
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Ant Abundance along a Productivity Gradient: Addressing Two Conflicting Hypotheses

2015

The number of individuals within a population or community and their body size can be associated with changes in resource supply. While these relationships may provide a key to better understand the role of abiotic vs. biotic constraints in animal communities, little is known about the way size and abundance of organisms change along resource gradients. Here, we studied this interplay in ants, addressing two hypotheses with opposite predictions regarding variation in population densities along resource gradients- the 'productivity hypothesis' and the 'productivity-based thinning hypothesis'. The hypotheses were tested in two functional groups of ground-dwelling ants that are directly primar…

Antslcsh:RfungiPopulation Dynamicslcsh:Medicinefood and beveragesAnimalslcsh:QFeeding Behaviorlcsh:ScienceResearch ArticlePLoS ONE
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COMPUTATIONAL FLUID DYNAMICS OF TYPE B AORTIC DISSECTION

2014

Type B aortic dissection (AoD) is a disease connected to high blood load on the aortic wall and to a reduced aortic wall resistance. Nowadays, prognosis on type B AoD results to be particularly difficult with an high incidence of patients treated with medical therapy which manifest complication connected with dissection and which should have been treated with surgical repair immediately. This work aims to study those haemodynamical and morphological proprieties of dissected aorta, which can influence the progression or stability of type B AoD. Computational fluid-dynamic analyses were performed on twenty-five patients with type B AoD, whose nine presented an aneurysm evolution and sixteen p…

Aortic Dissection Computational Fluid Dynamics Entry Tear Height False Lumen FlowAortic Dissection Computational Fluid Dynamics Entry Tear Height False Lumen Flow
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