Search results for " Thermodynamics"
showing 10 items of 288 documents
On the Mechanism of Gold/NHC Compounds Binding to DNA G-Quadruplexes: Combined Metadynamics and Biophysical Methods
2018
The binding modes and free-energy landscape of two AuI /N-heterocyclic carbene complexes interacting with G-quadruplexes, namely a human telomeric (hTelo) and a promoter sequence (C-KIT1), are studied here for the first time by metadynamics. The theoretical results are validated by FRET DNA melting assays and provide an accurate estimate of the absolute gold complex/DNA binding free energy. This advanced in silico approach is valuable to achieve rational drug design of selective G4 binders.
Quantitative Analysis of the Interactions of Metal Complexes and Amphiphilic Systems: Calorimetric, Spectroscopic and Theoretical Aspects.
2022
Metals and metal-based compounds have many implications in biological systems. They are involved in cellular functions, employed in the formation of metal-based drugs and present as pollutants in aqueous systems, with toxic effects for living organisms. Amphiphilic molecules also play important roles in the above bio-related fields as models of membranes, nanocarriers for drug delivery and bioremediating agents. Despite the interest in complex systems involving both metal species and surfactant aggregates, there is still insufficient knowledge regarding the quantitative aspects at the basis of their binding interactions, which are crucial for extensive comprehension of their behavior in sol…
Inferring causal relations from observational long-term carbon and water fluxes records
2022
AbstractLand, atmosphere and climate interact constantly and at different spatial and temporal scales. In this paper we rely on causal discovery methods to infer spatial patterns of causal relations between several key variables of the carbon and water cycles: gross primary productivity, latent heat energy flux for evaporation, surface air temperature, precipitation, soil moisture and radiation. We introduce a methodology based on the convergent cross-mapping (CCM) technique. Despite its good performance in general, CCM is sensitive to (even moderate) noise levels and hyper-parameter selection. We present a robust CCM (RCCM) that relies on temporal bootstrapping decision scores and the deri…
MuTE: a MATLAB toolbox to compare established and novel estimators of the multivariate transfer entropy.
2014
A challenge for physiologists and neuroscientists is to map information transfer between components of the systems that they study at different scales, in order to derive important knowledge on structure and function from the analysis of the recorded dynamics. The components of physiological networks often interact in a nonlinear way and through mechanisms which are in general not completely known. It is then safer that the method of choice for analyzing these interactions does not rely on any model or assumption on the nature of the data and their interactions. Transfer entropy has emerged as a powerful tool to quantify directed dynamical interactions. In this paper we compare different ap…
Composition and clues to the origin of refractory metal nuggets extracted from chondritic meteorites
2014
Refractory metal nuggets (RMNs) contain elements, such as Os, Ir, Mo, and Ru, which are predicted to condense from a cooling gas of solar composition simultaneously with CAI-minerals. Berg et al. (2009) identified a large number of RMNs in acid-resistant residues of the Murchison meteorite and suggested that they are pristine condensates. In extending the work of these authors, we have improved the chemical extraction process to enrich the concentration of RMNs in the residue sample and prepared three additional RMN-rich residues from the chondritic meteorites Murchison, Allende, and Leoville. The results show that, while their origin is clearly solar, the compositions in detail of RMNs fro…
A mechanical approach to fractional non-local thermoelasticity
2010
In recent years fractional di erential calculus applications have been developed in physics, chemistry as well as in engineering elds. Fractional order integrals and derivatives ex- tend the well-known de nitions of integer-order primitives and derivatives of the ordinary di erential calculus to real-order operators. Engineering applications of these concepts dealt with viscoelastic models, stochastic dy- namics as well as with the, recently developed, fractional-order thermoelasticity [3]. In these elds the main use of fractional operators has been concerned with the interpolation between the heat ux and its time-rate of change, that is related to the well-known second sound e ect. In othe…
Plasmon mass scale in two dimensional classical nonequilibrium gauge theory
2018
We study the plasmon mass scale in weakly coupled strongly interacting nonabelian gauge theory in a two dimensional configuration that mimics the boost invariant initial color fields in a heavy ion collision. We numerically measure the plasmon mass scale using three different methods: a Hard Thermal Loop (HTL) expression involving the quasiparticle spectrum constructed from Coulomb gauge field correlators, an effective dispersion relation and the measurement of oscillations between electric and magnetic energies after introducing a spatially uniform perturbation to the electric field. We find that the hard thermal loop expression and the uniform electric field measurement are in rough agree…
Nonresistive dissipative magnetohydrodynamics from the Boltzmann equation in the 14-moment approximation
2018
We derive the equations of motion of relativistic, non-resistive, second-order dissipative magnetohydrodynamics from the Boltzmann equation using the method of moments. We assume the fluid to be composed of a single type of point-like particles with vanishing dipole moment or spin, so that the fluid has vanishing magnetization and polarization. In a first approximation, we assume the fluid to be non-resistive, which allows to express the electric field in terms of the magnetic field. We derive equations of motion for the irreducible moments of the deviation of the single-particle distribution function from local thermodynamical equilibrium. We analyze the Navier-Stokes limit of these equati…
Linearly polarized gluons and axial charge fluctuations in the glasma
2018
We calculate of the one- and two-point correlation functions of the energy density and the divergence of the Chern-Simons current in the nonequilibrium Glasma state formed in a high-energy nuclear collision. We show that the latter depends on the difference of the total and linearly polarized gluon transverse momentum distributions. Since the divergence of the Chern-Simons current provides the source of axial charge, we infer information about the statistical properties of axial charge production at early times. We further develop a simple phenomenological model to characterize axial charge distributions in terms of distributions of the energy density.
Towards a Thermodynamic Description of Supercontinuum Generation
2009
Based on the kinetic wave theory, we describe continuous-wave supercontinuum generation as a thermalization process, i.e., an irreversible evolution of the optical field towards a state of maximum nonequilibrium entropy.