Search results for "Equilibrium"

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.

Improvement of partition coefficients determination of aroma compounds in food matrices by the phase ratio variation method

2011

The Phase Ratio Variation (PRV) method is a very valuable method commonly used for liquid/vapor partition coefficients data acquisition of aroma compounds. Nevertheless, some limits are linked to this method, especially for volatile compounds. A careful examination of the PRV equation leads us to propose the following expression: 1/Cvap-real =(nliq/n0) x 1/Cvap-ideal = (nliq/n0) x (1/KC0 + (1/Co) b), We performed an examination for two cases of K values (K1=0.001 and K2=0.05), putting forward that a carefully choice of b range values is crucial for reliability of the regression calculation 1/A versus b.

Unraveling the nature of universal dynamics in O(N) theories

2020

Many-body quantum systems far from equilibrium can exhibit universal scaling dynamics which defy standard classification schemes. Here, we disentangle the dominant excitations in the universal dynamics of highly occupied N-component scalar systems using unequal-time correlators. While previous equal-time studies have conjectured the infrared properties to be universal for all N, we clearly identify for the first time two fundamentally different phenomena relevant at different N. We find all N >= 3 to be indeed dominated by the same Lorentzian "large-N" peak, whereas N = 1 is characterized instead by a non-Lorentzian peak with different properties, and for N = 2, we see a mixture of two cont…

Socially-aware Dynamic Computation Offloading Scheme for Fog Computing System with Energy Harvesting Devices

2018

Fog computing is considered as a promising technology to meet the ever-increasing computation requests from a wide variety of mobile applications. By offloading the computation-intensive requests to the fog node or the central cloud, the performance of the applications, such as energy consumption and delay, are able to be significantly enhanced. Meanwhile, utilizing the recent advances of social network and energy harvesting (EH) techniques, the system performance could be further improved. In this paper, we take the social relationships of the EH mobile devices (MDs) into the design of computational offloading scheme in fog computing. With the objective to minimize the social group executi…

Explicit proton transfer in classical molecular dynamics simulations.

2014

We present Hydrogen Dynamics (HYDYN), a method that allows explicit proton transfer in classical force field molecular dynamics simulations at thermodynamic equilibrium. HYDYN reproduces the characteristic properties of the excess proton in water, from the special pair dance, to the continuous fluctuation between the limiting Eigen and Zundel complexes, and the water reorientation beyond the first solvation layer. Advantages of HYDYN with respect to existing methods are computational efficiency, microscopic reversibility, and easy parameterization for any force field peerReviewed

Exploring fast proton transfer events associated with lateral proton diffusion on the surface of membranes

2019

Proton diffusion (PD) across biological membranes is a fundamental process in many biological systems, and much experimental and theoretical effort has been employed for deciphering it. Here, we report on a spectroscopic probe, which can be tightly tethered to the membrane, for following fast (nanosecond) proton transfer events on the surface of membranes. Our probe is composed of a photoacid that serves as our light-induced proton source for the initiation of the PD process. We use our probe to follow PD, and its pH dependence, on the surface of lipid vesicles composed of a zwitterionic headgroup, a negative headgroup, a headgroup that is composed only from the negative phosphate group, or…

Vortex temperature in turbulent superfluids

2008

Definición y unidades de las constantes de equilibrio en los libros de texto de Química general preuniversitarios y universitarios

2021

En este trabajo, una vez definidas las constantes de equilibrio experimentales, Kp y Kc, así como la constante de equilibrio termodinámica, Kº, se analiza su incorrecto tratamiento por parte de libros de texto de química general. Se expone la forma en que libros de química general de universidad y de bachillerato manejan las unidades de las constantes de equilibrio. Muchos textos no expresan con unidades los valores de Kp y Kc calculados. Además, en la mayoría de los casos, Kº no se define, y como resultado existe una confusión muy extendida acerca de estos conceptos. Este problema terminológico ocasiona que en muchos libros se confunda Kp con Kº. Se propone que la definición correcta de la…

Some remarks on Landau's (macroscopic) phase transition theory

2012

This paper explain the existence of a particular formal model (drew from Theoretical Astrophysics) whose thermodynamical phenomenology shows a possible second order phase transition (according to Landau’s Thermodynamical Theory) that seems does not verify the (Birman-Goldrich-Jaric) ”chain subduction criterion” and the (Ascher’s) ”maximality criterion” of Landau’s Phenomenological Theory. Therefore, it follows that Landau’s Phenomenological Theory is more restrictive than the Landau’s Thermodynamical Theory.

BEMOD: A DSGE Model for the Spanish Economy and the Rest of the Euro Area

2006

In this paper we present the theoretical foundations and the simulation results obtained with a new dynamic general equilibrium model developed at the Banco de España for the Spanish economy and the rest of Euro area. The model is designed to help in simulating the effect of alternative shocks on the main aggregate variables. The main contributions of this work from a theoretical perspective are the modelling of a monetary union composed of two regions, the inclusion of housing as a durable good with its own sector of production and the degree and detail of the disaggregation considered for each country in the model, which replicates the Quarterly National Accounts. On the empirical side, t…