Search results for "THERMODYNAMICS"
showing 10 items of 2774 documents
Competing factors on the frequency separation between the OH stretching modes in water
2015
Abstract Recent simulations demonstrated that the inhomogeneous broadening as observed in the vibrational spectra of liquid water at ambient conditions can be viewed as a large vibrational splitting of symmetric and asymmetric OH stretching modes, due to the asymmetry of the local hydrogen-bonding network [J. Phys. Chem. Lett., 2013, 4(19), pp 3245–3250]. In this work, we show that the finite temperature and the liquid phase do not only modulate the local hydrogen-bonding asymmetry of water molecules, but also the intramolecular coupling strength. These two factors compete together in the determination of the overall magnitude of the frequency separation between the two OH stretching modes …
Kirkwood-Buff integrals from molecular simulation
2019
The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several thermodynamic quantities relate to KB integrals, such as partial molar volumes. KB integrals are expressed as integrals of RDFs over volume but can also be obtained from density fluctuations in the grand-canonical ensemble. Various methods have been proposed to estimate KB integrals from molecular simulation. In this work, we review the available methods to compute KB integrals from molecular simulations of finite systems, and particular attention is paid to finite-size effects. We also review various applications of KB integrals comput…
Zero-Dimensional Hybrid Organic−Inorganic Lead Halides and Their Post-Synthesis Reversible Transformation into Three-Dimensional Perovskites
2021
Zero-dimensional (0D) mixed-halide hybrid organic-inorganic MA4PbX6·2H2O (MA = CH3NH3+; X = Br1 - xIx with 0 < x < 1) has been synthesized by a solvent-free mechanochemical approach. It has been shown that this 0D phase with sharp absorption features in the near-UV is a hydrated structure, which can be reversibly transformed into the three-dimensional perovskite phase MAPbX3 by simple thermal annealing (dehydration) in air. This work reveals a new approach to hybrid organic-inorganic perovskites and related 0D structures, which have so far only been thoroughly studied for the inorganic Cs4PbX6 compounds. Hetero-structures for Efficient Luminescent Devices (HELD) REFERENCIA: 834431 PCIN-2019…
Modeling an X-ray Flare on Proxima Centauri: evidence of two flaring loop components and of two heating mechanisms at work
2003
We model in detail a flare observed on Proxima Centauri with the EPIC-PN on board XMM-Newton at high statistics and high time resolution and coverage. Time-dependent hydrodynamic loop modeling is used to describe the rise and peak of the light curve, and a large fraction of the decay, including its change of slope and a secondary maximum, over a duration of more than 2 hours. The light curve, the emission measure and the temperature derived from the data allow us to constrain the loop morphology and the heating function and to show that this flare can be described with two components: a major one triggered by an intense heat pulse injected in a single flaring loop with half-length ~1.0 10^{…
Multi-Resolution error analysis of predicted absorption coefficients. Method and application to the infrared spectrum of methane at high temperature.
2010
La version V2 inclut les modifications proposées par les reviewers.; International audience; A general method for the estimation of the confidence interval of molecular absorption coefficients is presented. Statistical numerical experiments are implemented to quantify the propagation of errors from line parameters to absorption coefficients or cross-sections as a function of the resolution. The method uses line parameter predictions (position and intensity) with estimated uncertainties derived from global polyad models. This work is especially intended to provide expert information for applications requiring theoretical predictions for which the present state of the art of line by line high…
Towards the first proof of the concept of a Reverse ElectroDialysis - Membrane Distillation Heat Engine
2019
Abstract The coupling of Reverse Electrodialysis with Membrane Distillation is a promising option for the conversion of waste heat into electricity. This study evaluates the performances of the integrated system under different operating conditions, employing validated model and correlations. This work provides a detailed description of the behaviour of a real RED-MD heat engine and indicates the set of inlet concentrations, velocities and equipment size which returns the highest cycle exergy efficiency. These operating conditions were selected for the pilot plant developed within the EU-funded project RED Heat to Power. For the first time, a perspective analysis was also included, consider…
Electronic transport in molecular junctions : The generalized Kadanoff–Baym ansatz with initial contact and correlations
2021
The generalized Kadanoff-Baym ansatz (GKBA) offers a computationally inexpensive approach to simulate out-of-equilibrium quantum systems within the framework of nonequilibrium Green's functions. For finite systems the limitation of neglecting initial correlations in the conventional GKBA approach has recently been overcome [Phys. Rev. B 98, 115148 (2018)]. However, in the context of quantum transport the contacted nature of the initial state, i.e., a junction connected to bulk leads, requires a further extension of the GKBA approach. In this work, we lay down a GKBA scheme which includes initial correlations in a partition-free setting. In practice, this means that the equilibration of the …
Thermolytic reverse electrodialysis heat engine: model development, integration and performance analysis
2019
Abstract Salinity gradient heat engines represent an innovative and promising way to convert low-grade heat into electricity by employing salinity gradient technology in a closed-loop configuration. Among the aqueous solutions which can be used as working fluid, ammonium bicarbonate-water solutions appear very promising due to their capability to decompose at low temperature. In this work, an experimentally validated model for a reverse electrodialysis heat engine fed with ammonium bicarbonate-water solutions was developed. The model consists of two validated sub-models purposely integrated, one for the reverse electrodialysis unit and the other for the stripping/absorption regeneration uni…
Optimizing and Modeling the drying process of the Natural Gas through the Taguchi method
2018
The aim of this study is to highlight the optimization method of the drying process of natural gas, using the Taguchi method. The natural gas undergoes several stages from its extraction until reaching its end consumer. As the natural gas contains several impurities and a certain quantity of water and vapors, the drying process is very important to obtain a product of high quality. Gas dehydration can be obtained through several methods, the method presented here being the absorption method - by use of a drying station with triglycol. This method is considered to be the most convenient one taking into account the obtained results. Nevertheless, cost reducing is the main objective for compan…
Iron’s Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex
2020
Recently synthetized iron complexes have achieved long-lived excited states and stabilities which are comparable, or even superior, to their ruthenium analogues, thus representing an eco-friendly and cheaper alternative to those materials based on rare metals. Most of computational tools which could help unravel the origin of this large efficiency rely on ab-initio methods which are not able, however, to capture the nanosecond time scale underlying these photophysical processes and the influence of their realistic environment. Therefore, it exists an urgent need of developing new low-cost, but still accurate enough, computational methodologies capable to deal with the steady-state and trans…