Search results for " thermodynamic"

Thermodynamics of interaction between risedronic acid and metal cations: investigations in solution and in the solid state

2019

Risedronic acid (see Figure 1) belongs to the class of biphosphonates (BP), widely used in the medical field to treat bone disorders. Bisphosphonates (BPs, e.g., alendronate, risedronate, and ibandronate) help to maintain bone mass, to inhibit osteoclast-mediated bone resorption, and to reduce the risk of both vertebral and non-vertebral fractures. The clinical efficacy of BPs is mainly based on two key properties: their capacity to strongly bind hydroxyapatite crystals of bone, and their inhibitory effects on osteoclast precursors and mature osteoclasts. Interaction of risedronate with metal cations is poorly investigated. Qualitatively, it is indicated that adsorption of risedronate is in…

Extended Thermodynamics of Turbolent Superfluids:Nonlinear Costitutive Theory

2008

In this paper we extend to nonlinear regimes a thermodynamical model of inhomogeneous superfluid turbulence previously formulated. The theory chooses as fundamental fields the density, the velocity, the energy density, the heat flux and the averaged vortex line length per unit volume. The relations which constrain the constitutive quantities are deduced from the entropy principle, using the Liu method of Lagrange multipliers. Using a Legendre transformation, in the paper it is shown that the constitutive theory is determined by the choice of only two scalar functions of the intrinsic Lagrange multipliers.

Theory of the growth mode for a thin metallic film on an insulating substrate

2002

We have developed a novel theory predicting the growth mode of a thin metallic film on an insulating substrate. This combines ab initio electronic structure calculations for several ordered metal/insulator interfaces (varying both coverage and substrate lattice constant), with a thermodynamic approach based on microscopic calculations. We illustrate this approach for Ag film deposited on MgO(0 0 1) substrate. Ab initio calculations predict high mobility of adsorbed silver atoms on the perfect magnesia surface even at low temperatures. Our theoretical analysis clearly demonstrates that the growth of metallic islands is predominant at the initial stage of silver deposition, which agrees with …

Modeling the acid-base properties of molybdate(VI) in different ionic media, ionic strengths and temperatures, by EDH, SIT and Pitzer equations

2017

This paper reports the results of a study on the determination of the protonation constants of MoO42 −, in NaClaq, NaNO3aq, KClaq, at different ionic strengths (0 < I/mol dm− 3 ≤ 5.0 in NaClaq, 0 < I/mol dm− 3 ≤ 3.0 in NaNO3aq and KClaq) and temperatures (278.15 ≤ T/K ≤ 318.15 in NaClaq, only 298.15 K in NaNO3aq and KClaq), by potentiometric (ISE-H+ glass electrode) and spectrophotometric (UV/Vis) titrations. After a critical analysis of results and literature findings, the proposed speciation model takes into account the formation of two monomeric and four heptameric species, namely: MoO4H−, MoO4H2, (MoO4)7H86 −, (MoO4)7H95 −, (MoO4)7H104 − and (MoO4)7H113 −. Due to the complexity of…

Solubilization of oils in aqueous solution of star-like block copolymer with thermo- and pH-sensitive features

2010

Equilibrium between Hydroxycycloalkanones and Oxabicycloalkanols

2009

Guido Kramer, Annette Oehlhof, and Herbert Meier Institute of Organic Chemistry, University of Mainz, Duesbergweg 10 – 14, 55099 Mainz, Germany Reprint requests to Prof. Dr. H. Meier. Fax: +49-(0)6131-3925396. E-mail: hmeier@mail.uni-mainz.de Z. Naturforsch. 2009, 64b, 847 – 850; received April 8, 2009 Hydroxycycloalkanones 1 of medium ring size (8 – 10) exist in a transannular tautomeric equilibrium with the corresponding oxabicycloalkan-1-ols 2, which represent hemiacetals. Normally, the bicyclic structures 2 predominate in solution although their portion decreases with increasing solvent polarity. A correlation of the Gibbs reaction enthalpies ∆G (1→2) with the solvent parameters ET (30)…

Intramolecular proton transfer of serine in aqueous solution. Mechanism and energetics

2000

Serine amino acid in aqueous solution is theoretically studied at the B3PW91/6-31+G** level using a dielectric continuum solvent model. Neutral and zwitterionic structures in the gas phase and in solution are described and the proton-transfer mechanism is discussed. A neutral conformation in which the carboxyl hydrogen atom is already oriented toward the amino group seems to be the absolute energy minimum in the gas phase and the most stable neutral form in solution. The absolute energy minimum in solution is a zwitterionic form. The energy barrier for proton transfer is predicted to be very small, in particular when zero-point-energy contributions are added. Our calculations allow the dyna…

Non-Equilibrium Markov State Modeling of the Globule-Stretch Transition

2016

We describe a systematic approach to construct coarse-grained Markov state models from molecular dynamics data of systems driven into a nonequilibrium steady state. We apply this method to study the globule-stretch transition of a single tethered model polymer in shear flow. The folding and unfolding rates of the coarse-grained model agree with the original detailed model. We demonstrate that the folding and unfolding proceeds through the same narrow region of configuration space but along different cycles.

Classical Statistical Mechanics

2003

Some aspects of statistical mechanics that are particularly important for computer simulation approaches are recalled. Using Ising and classical Heisenberg models as examples, various statistical ensembles and appropriate thermodynamic potentials are introduced, and concepts such as Legendre transformations between ensembles and the thermodynamic integration method to obtain the entropy are mentioned. Probability distributions characterizing statistical fluctuations are discussed, fluctuation relations for response functions are derived, and the behavior of these quantities at first and second order phase transitions are described qualitatively. Also the general consequences of phase coexis…

Statistical mechanics and thermodynamics of turbulent quantum vortex tangles

2010

In this paper we present some phenomenological ideas about the thermodynamics of quantized vortex loops arising in superfluid turbulence. The system of vortex loops may be seen as a dissipative structure, not existing on its own but only under the influence of an external heat flux. Starting from a simple definition of the temperature of the vortex tangle and from the relation between energy and vortex length, we obtain the entropy of the system, as well as the caloric and thermal equations of state, relating internal energy and pressure to temperature and volume. We discuss the connection between our macroscopic results and microscopic results on vortex length distribution function having …