Search results for "Thermodynamics"

2021

The purpose of the study was to examine the effects of progressively increased training intensity or volume on the nocturnal heart rate (HR) and heart rate variability (HRV), countermovement jump, perceived recovery, and heart rate-running speed index (HR-RS index). Another aim was to analyze how observed patterns during the training period in these monitoring variables were associated with the changes in endurance performance. Thirty recreationally trained participants performed a 10-week control period of regular training and a 10-week training period of either increased training intensity (INT, n = 13) or volume (VOL, n = 17). Changes in endurance performance were assessed by an incremen…

CH vs. HC—Promiscuous Metal Sponges in Antimicrobial Peptides and Metallophores

2023

Histidine and cysteine residues, with their imidazole and thiol moieties that deprotonate at approximately physiological pH values, are primary binding sites for Zn(II), Ni(II) and Fe(II) ions and are thus ubiquitous both in peptidic metallophores and in antimicrobial peptides that may use nutritional immunity as a way to limit pathogenicity during infection. We focus on metal complex solution equilibria of model sequences encompassing Cys–His and His–Cys motifs, showing that the position of histidine and cysteine residues in the sequence has a crucial impact on its coordination properties. CH and HC motifs occur as many as 411 times in the antimicrobial peptide database, while …

Blends of Semiflexible Polymers: Interplay of Nematic Order and Phase Separation

2021

Mixtures of semiflexible polymers with a mismatch in either their persistence lengths or their contour lengths are studied by Density Functional Theory and Molecular Dynamics simulation. Considering lyotropic solutions under good solvent conditions, the mole fraction and pressure is systematically varied for several cases of bending stiffness κ (the normalized persistence length) and chain length N. For binary mixtures with different chain length (i.e., NA=16, NB=32 or 64) but the same stiffness, isotropic-nematic phase coexistence is studied. For mixtures with the same chain length (N=32) and large stiffness disparity (κB/κA=4.9 to 8), both isotropic-nematic and nematic-nematic unmixing oc…

Benson group additivity values of phosphines and phosphine oxides: Fast and accurate computational thermochemistry of organophosphorus species

2018

Composite quantum chemical methods W1X-1 and CBS-QB3 are used to calculate the gas phase standard enthalpy of formation, entropy, and heat capacity of 38 phosphines and phosphine oxides for which reliable experimental thermochemical information is limited or simply nonexistent. For alkyl phosphines and phosphine oxides, the W1X-1, and CBS-QB3 results are mutually consistent and in excellent agreement with available G3X values and empirical data. In the case of aryl-substituted species, different computational methods show more variation, with G3X enthalpies being furthest from experimental values. The calculated thermochemical data are subsequently used to determine Benson group additivity …

Volume preserving mean curvature flows near strictly stable sets in flat torus

2021

In this paper we establish a new stability result for the smooth volume preserving mean curvature flow in flat torus $\mathbb T^n$ in low dimensions $n=3,4$. The result says roughly that if the initial set is near to a strictly stable set in $\mathbb T^n$ in $H^3$-sense, then the corresponding flow has infinite lifetime and converges exponentially fast to a translate of the strictly stable (critical) set in $W^{2,5}$-sense.

Merging Features from Green's Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equil…

2016

We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double counting of interactions, is tested against exact results in Hubbard-type systems, with respect to interaction strength, perturbation speed and inhomogeneity, and system dimensionality and size. In many regimes, we find significant improvement over adiabatic time dependent density functional theory or second Born nonequilibrium Green's function approximations. We briefly discuss the reasons for the residual discrepancies, and directions for future work.

On the high-pressure phase stability and elastic properties ofβ-titanium alloys

2017

We have studied the compressibility and stability of different β-titanium alloys at high pressure, including binary Ti–Mo, Ti–24Nb–4Zr–8Sn (Ti2448) and Ti–36Nb–2Ta–0.3O (gum metal). We observed stability of the β phase in these alloys to 40 GPa, well into the ω phase region in the P–T diagram of pure titanium. Gum metal was pressurised above 70 GPa and forms a phase with a crystal structure similar to the η phase of pure Ti. The bulk moduli determined for the different alloys range from 97  ±  3 GPa (Ti2448) to 124  ±  6 GPa (Ti–16.8Mo–0.13O).

Sequestration of biogenic amines by alginic and fulvic acids.

2006

The interaction of natural (alginic and fulvic acids) and synthetic (polyacrylic acid 2.0 kDa) polyelectrolytes with some protonated polyamines [diamines: ethylendiamine, 1,4-diaminobutane (or putrescine), 1,5-diaminopentane (or cadaverine); triamines: N-(3-aminopropyl)-1,4diaminobutane (or spermidine), diethylenetriamine; tetramine: N.N'-bis(3-aminopropyl)-1,4-diaminobutane (or spermine); pentamine: tetraethylene-pentamine; hexamine: pentaethylenehexamine] was studied at T=25 degrees C by potentiometry and calorimetry. Measurements were performed without supporting electrolyte, in order to avoid interference, and results were reported at I=0 mol L(-1). For all the systems, the formation of…

The use of in-line quantitative analysis to follow polymer processing

2009

In this work it is presented three applications of real time analysis during extrusion process using an optical device developed by our research group, which applies the concepts of light extinction. Monitoring of polymer blends morphology takes place to infer data concerned to dispersed phase size and concentration. The detector also enables information about melting temperature of polymer during extrusion and the level of viscous heating, and the exfoliation step during processing of a polymer-clay nanocomposite.

New high-pressure phase and equation of state of Ce2Zr2O8

2012

In this paper we report a new high-pressure rhombohedral phase of Ce2Zr2O8 observed from high-pressure angle-dispersive x-ray diffraction and Raman spectroscopy studies up to nearly 12 GPa. The ambient-pressure cubic phase of Ce2Zr2O8 transforms to a rhombohedral structure beyond 5 GPa with a feeble distortion in the lattice. Pressure evolution of unit-cell volume showed a change in compressibility above 5 GPa. The unit-cell parameters of the high-pressure rhombohedral phase at 12.1 GPa are ah = 14.6791(3) {\AA}, ch = 17.9421(5) {\AA}, V = 3348.1(1) {\AA}3. The structure relation between the parent cubic (P2_13) and rhombohedral (P3_2) phases were obtained by group-subgroup relations. All t…