Search results for "THERMODYNAMICS"
showing 10 items of 2774 documents
Colossal barocaloric effects in the complex hydride Li$_{2}$B$_{12}$H$_{12}$
2021
Traditional refrigeration technologies based on compression cycles of greenhouse gases pose serious threats to the environment and cannot be downscaled to electronic device dimensions. Solid-state cooling exploits the thermal response of caloric materials to external fields and represents a promising alternative to current refrigeration methods. However, most of the caloric materials known to date present relatively small adiabatic temperature changes ($|\Delta T| \sim 1$ K) and/or limiting irreversibility issues resulting from significant phase-transition hysteresis. Here, we predict the existence of colossal barocaloric effects (isothermal entropy changes of $|\Delta S| \sim 100$ JK$^{-1}…
Specific Heat and Transport Functions of Water
2020
Numerous water characteristics are essentially ascribed to its peculiarity to form stronghydrogen bonds that become progressively more stable on decreasing the temperature. However, thestructural and dynamical implications of the molecular rearrangement are still subject of debate andintense studies. In this work, we observe that the thermodynamic characteristics of liquid water arestrictly connected to its dynamic characteristics. In particular, we compare the thermal behaviourof the isobaric specific heat of water, measured in different confinement conditions at atmosphericpressure (and evaluated by means of theoretical studies) with its configurational contribution obtainedfrom the value…
Simulations of non-spherical particles suspended in a shear flow
2000
The lattice-Boltzmann method was used to investigate the effects of the shape and concentration of the particles on the rheological properties of non-Brownian suspensions for non-zero Reynolds numbers. Several case studies were analyzed and the methods used were found to give accurate predictions for these systems. The viscosity of suspensions of both spherical and non-spherical particles was determined as functions of shear rate and concentration of particles. It was shown that, for high shear rates, shear thickening appears. This phenomenon is particularly pronounced for particles of irregular shape.
Dual-affinity avidin molecules
2005
A recently reported dual-chain avidin was modified further to contain two distinct, independent types of ligand-binding sites within a single polypeptide chain. Chicken avidin is normally a tetrameric glycoprotein that binds water-soluble d-biotin with extreme affinity (Kd ≈ 10−15M). Avidin is utilized in various applications and techniques in the life sciences and in the nanosciences. In a recent study, we described a novel avidin monomer-fusion chimera that joins two circularly permuted monomers into a single polypeptide chain. Two of these dual-chain avidins were observed to associate spontaneously to form a dimer equivalent to the wt tetramer. In the present study, we successfully used …
Deformation of melt-bearing systems—insight from in situ grain-scale analogue experiments
2005
Abstract The deformation behaviour of partially molten rocks was investigated using in situ analogue experiments with norcamphor+ethanol, as well as partially molten KNO 3 +LiNO 3 . Three general deformation regimes could be distinguished during bulk pure shear deformation. In regime I, above ca. 8–10 vol.% liquid (melt) fraction ( ϕ bulk ), deformation is by compaction, distributed granular flow, and grain boundary sliding (GBS). At ϕ bulk ϕ bulk (regime III), grains form a coherent framework that deforms by grain boundary migration accommodated dislocation creep, associated with efficient segregation of remaining liquid. The transition liquid fraction between regimes I and II ( ϕ LT ) dep…
Thermometric study of the dissociation equilibria of the maleinimidodioxime
1982
The values of the dissociation constants of the maleinimidodioxime are potentiometrically determined at various ionic strengths, and extrapolated to zero ionic strength (pK1T=10.41;pk2T=11.60). From these values and from the thermometric titration curves the enthalpies of neutralization (ΔHN1=−21.76,ΔHN2=−23.77 kJ/mol) and the thermodynamic parameters of dissociation of this substance at 25.0 °C are determined (ΔG1θ=59.41,ΔG2θ=66.23,ΔH1θ=34.06,ΔH2θ=32.05 kJ/mol;ΔS1θ=−85.06,ΔS2θ=−114.64 J/(K mol)).
Hydration entropy of BaZrO3 from first principles phonon calculations
2015
The impact of phonons on the hydration and defect thermodynamics of undoped and acceptor (Sc, In, Y and Gd) doped BaZrO3 is addressed by means of first principles supercell calculations. In contrast to previous, similar investigations, we evaluate contributions from all phonon modes, and also pressure/volume effects on the phonon properties. The calculations are performed at the GGA-level with the PBE and RPBE functionals, both of which predict for BaZrO3 a stable cubic perovskite structure. For all dopants, the vibrational formation entropy of the doubly positively charged oxygen vacancy is significantly lower than that of the protonic defect , which therefore also is the dominant contribu…
Modeling caspase-1 inhibition: Implications for catalytic mechanism and drug design.
2019
Abstract The metabolic product of caspase-1, IL-1β, is an important mediator in inflammation and pyroptosis cell death process. Alzheimer's disease, septic shock and rheumatoid arthritis are IL-1β mediated diseases, making the caspase-1 an interesting target of pharmacological value. Many inhibitors have been developed until now, most of them are peptidomimetic with improved potency. In the present study, all-atom molecular dynamics simulations and the MM/GBSA method were employed to reproduce and interpret the results obtained by in vitro experiments for a series of inhibitors. The analysis shows that the tautomeric state of the catalytic His237 impact significantly the performance of the …
Experimental Characterization of a Double Receiver Dynamic Wireless Charging System
2020
The aim of this work is the characterization of a dynamic wireless charging system low power prototype and the validation of a simplified mathematical model of the employed double D coils. The difference between a single receiver and a dual receiver system is also shown, highlighting how the last one can significantly reduce the costs of the charging infrastructure.
Characterization of a cryogenic ion guide at IGISOL
2012
A small volume cryogenic ion guide has been characterized at the IGISOL facility, Jyvaskyla, as a prototype to verify whether there are any major obstacles to the use of high-density cryogenic helium gas for the stopping and extraction of high-energy ions from a large volume cryogenic ion catcher. The expected temperature scaling of the mass flow through the ion guide has been confirmed, showing that for the same helium density, the differential pumping requirements are less stringent for cryogenic operation. At 90 K a clear reduction in the mass-analyzed impurities is achieved, although lower temperatures are required to freeze out oxygen and nitrogen. This is supported by the reduction in…