Search results for "THERMODYNAMICS"
showing 10 items of 2774 documents
QSAR Modeling ANTI-HIV-1 Activities by Optimization of Correlation Weights of Local Graph Invariants
2004
Results of using descriptors calculated with the correlation weights (CWs) of local graph invariants for modeling of anti-HIV-1 potencies of two groups of reverse transcriptase (RT) inhibitors are reported. Presence of different chemical elements in molecular structure of the inhibitors and the presence of Morgan extended connectivity values of zeroth-, first- and second order have been examined as local graph invariants in the labeled hydrogen-filled graphs. By Monte Carlo method optimization procedure, values of the CWs which produce as large values as possible of correlation coefficient between the numerical data on the anti-HIV-1 potencies and values of the descriptors on the training s…
Correlation spectroscopy in molten and supercooled antimony trichloride.
1990
Correlation spectroscopy measurements performed on molten and supercooled antimony trichloride with the homodyne technique show correlation functions that have a nonexponential behavior. Two well-defined distributions of correlation times can be observed in different temporal regions. This behavior is discussed in terms of a structural relaxation of clusters dynamically formed by intermolecular and interchain bonds. The Arrhenius plot of these correlation times shows a linear behavior with the same activation energy for both. In contrast, the activation energy of shear viscosity has a different value, showing that the processes determining the temperature behavior of \ensuremath{\tau} and $…
Thermodynamic and19F NMR studies of antimony trifluoride in water
1993
Densities, specific heat capacities per unit volume and enthalpies of dilution at 25°C and osmotic coefficients at 37°C were measured for antimony trifluoride in water as functions of concentration. From the first three properties the apparent and partial molar volumes, heat capacities and relative enthalpies were derived. As well, pH measurements in water at 25°C and19F NMR spectra in water and methanol at 33°C were also carried out. All the thermodynamic properties together with the chemical shifts abruptly change in the very dilute concentration region (<0.1m) and, then, tend to a constant value. These trends have been rationalized through a simple model based on an equilibrium of dissoc…
Multiple normalized solutions for a Sobolev critical Schrödinger-Poisson-Slater equation
2021
We look for solutions to the Schr\"{o}dinger-Poisson-Slater equation $$- \Delta u + \lambda u - \gamma (|x|^{-1} * |u|^2) u - a |u|^{p-2}u = 0 \quad \text{in} \quad \mathbb{R}^3, $$ which satisfy \begin{equation*} \int_{\mathbb{R}^3}|u|^2 \, dx = c \end{equation*} for some prescribed $c>0$. Here $ u \in H^1(\mathbb{R}^3)$, $\gamma \in \mathbb{R},$ $ a \in \mathbb{R}$ and $p \in (\frac{10}{3}, 6]$. When $\gamma >0$ and $a > 0$, both in the Sobolev subcritical case $p \in (\frac{10}{3}, 6)$ and in the Sobolev critical case $p=6$, we show that there exists a $c_1>0$ such that, for any $c \in (0,c_1)$, the equation admits two solutions $u_c^+$ and $u_c^-$ which can be characterized respectively…
Proton coupled electron transfer of ubiquinone Q2 incorporated in a self-assembled monolayer.
2011
We present a complete study of the reduction of ubiquinone Q(2) (UQ(2)) in simpler aqueous medium, over a pH range of 2.5 to 12.5. The short isoprenic chain ubiquinones (UQ(2)) were incorporated in a self-assembled monolayer. Under these conditions, the global 2e(-) electrochemical reaction can be described on the basis of a nine-member square scheme. The thermodynamic constants of the system were determined. The global 2e(-) process is controlled by the uptake of the second electron. The elementary electrochemical rate constants obtained by fitting of the experimental rate constant were k(s4) = 1.5 s(-1) for QH˙(+)(2)↔ QH(2), k(s5) = 1.5 s(-1) for QH˙↔ QH(-) and k(s6) = 1 s(-1) for Q˙(-)↔ …
H and 19F NMR Investigation on Mixed Hydrocarbon−Fluorocarbon Micelles
2003
1H and 1 9 F NMR measurements on aqueous solutions of sodium perfluorooctanoate (SPFO) and sodium dodecanoate (SD) mixtures are reported. The surfactant concentration ranged from ∼0.3 to 10 times the critical micelle concentration (cmc ≅ 0.03 mol L - 1 ). The cmc of the SD/SPFO/water mixed system obtained from NMR data was in good agreement with that previously obtained by conductivity measurements. Below the cmc, the experimental chemical shift (δ) was independent of the total concentration for both surfactants. Above the cmc, however, the 6 values for 1 9 F varied linearly with concentration, whereas the values for the hydrogenated surfactant deviated from linearity. These observations in…
Thermodynamic Interaction Parameters for the System Water/NMMO Hydrate
2008
Vapor pressures of water were measured for aqueous solutions of N-methyl-morpholine N-oxide (NMMO) at 80, 90 and 100 degrees C. The Flory-Huggins interaction parameters, chi, calculated from these data as a function of phi, the volume fraction of NMMO, are negative at all concentrations; at low phi, they decrease by more than a factor of 2 as T is raised, whereas they remain almost unchanged as phi approaches unity. Accordingly, the heat of mixing is pronouncedly endothermal at low NMMO concentrations but close to athermal at low water content. The composition dependence of chi can be equally well described by the Redlich-Kister equation and by an approach subdividing the mixing process int…
Volumes, heat capacities and solubilities of amyl compounds in decyltrimethylammonium bromide aqueous solutions
1989
Apparent molar heat capacities and volumes of amylamine (PentNH2) 0.02m, capronitrile (PentCN) 0.02m and nitropentane (PentNO2) 0.009m in decyltrimethylammonium bromide (DeTAB) micellar solutions, in water and in octane were measured at 25°C. By assuming that their concentration approaches the standard infinite dilution state, heat capacities and volumes were rationalized by means of previously reported equations following which the distribution constant between the aqueous and the micellar phase and heat capacity and volume of the additives in both phases are simultaneously derived. The present results are compared to those we have previously obtained for pentanol (PentOH). The thermodynam…
A novel thermodynamic approach for the complexation study of toxic metal cations by a landfill leachate
2018
Landfill leachates can contaminate nearby aquifers. The hazards deriving from this contamination also depend on the chemical speciation of various contaminants. A novel approach is proposed here to face this problem from a chemical thermodynamics point of view. The complexing ability of the soluble fraction of a landfill leachate (collected from Bellolampo, Palermo, Italy) towards Pb2+, Cd2+ and Cu2+ has been investigated at T = 298.15 K in NaClaq at I = 0.1 mol dm−3. The soluble fraction of the landfill leachate was first characterized by different analytical techniques. Then, its acid–base properties were studied by ISE-H+ potentiometric titrations and modelled by the so-called diprotic-l…
Enthalpic and entropic contributions of water molecules to the functional T → R transition of human hemoglobin in solution
1992
Generalized solvent-mediated forces contribute to free energy at the functional T → R transition of human hemoglobin A (HbA). Their contribution is here sorted out quantitatively in both its enthalpic and entropic parts, along with the average number of water molecules involved. The latter (about 75 waters in average) must be considered together with HbA as one statistically defined functional unit for oxygen transport. Their configurations are expected to undergo frequent structural rearrangements. Lifetimes of statistically relevant configurations do not need to (although, of course, they may) exceed by more than a factor 5 the normal H-bond lifetimes of the pure solvent. Compared to the …