Search results for "Thermodynamics"
showing 10 items of 2774 documents
Unveiling Molecular Changes in Water by Small Luminescent Nanoparticles
2017
This work was supported by the Spanish Ministerio de Educación y Ciencia (MAT2013-47395-C4-1-R and MAT2016-75362-C3-1- R) and by the COST Action CM1403. L.L.-P. thanks the Universidad Autónoma de Madrid for the “Formación de Personal Investigador (FPI-UAM)” program. P.H.-G. thanks the Spanish Ministerio de Economia y Competitividad (MINECO) for the Juan de la Cierva program. The authors from the University of Belgrade acknowledge the financial support of the Ministry of Education, Science and Technological Development of the Republic of Serbia (Project Nos. 45020 and 172056). M.I.M. thanks financial support from the Spanish Ministerio de Economía y Competitividad (MICINN) Project FIS2015-69…
Simple model for the vibrations of embedded elastically cubic nanocrystals
2010
The purpose of this work is to calculate the vibrational modes of an elastically anisotropic sphere embedded in an isotropic matrix. This has important application to understanding the spectra of low-frequency Raman scattering from nanoparticles embedded in a glass matrix. First some low frequency vibrational modes of a free cubically elastic sphere are found to be nearly independent of one combination of elastic constants. This is then exploited to obtain an isotropic approximation for these modes which enables to take into account the surrounding isotropic matrix. This method is then used to quantatively explain recent spectra of gold and copper nanocrystals in glasses.
Excitonic States in Semiconducting Two-dimensional Perovskites
2018
Hybrid organic/inorganic perovskites have emerged as efficient semiconductor materials for applications in photovoltaic solar cells with conversion efficiency above 20 \%. Recent experiments have synthesized ultra-thin two-dimensional (2D) organic perovskites with optical properties similar to those of 2D materials like monolayer MoS$_2$: large exciton binding energy and excitonic effects at room temperature. In addition, 2D perovskites are synthesized with a simple fabrication process with potential low-cost and large-scale manufacture. Up to now, state-of-the-art simulations of the excitonic states have been limited to the study of bulk organic perovskites. A large number of atoms in the …
Cutting Conditions and Work Material State Identification through Acoustic Emission Methods
1992
Summary This paper examines the problem of in-process monitoring of metal cutting operations carried out on aluminum alloys for aeronautical applications. Turning tests were conducted on annealed and heat treated aluminum alloy bars, using carbide tools. For both work material conditions, different combinations of cutting parameters were used. During cutting tests, acoustic emission (AE) and cutting force sensor data were detected and processed. The comparison between AE responses from the annealed and heat treated aluminum alloys allowed, with the help of force sensor data, to verify the applicability of AE and sensor fusion techniques for in-process and real time identification of work ma…
Grand Canonical Monte Carlo Simulations to Determine the Optimal Interlayer Distance of a Graphene Slit-Shaped Pore for Adsorption of Methane, Hydrog…
2021
The adsorption—for separation, storage and transportation—of methane, hydrogen and their mixture is important for a sustainable energy consumption in present-day society. Graphene derivatives have proven to be very promising for such an application, yet for a good design a better understanding of the optimal pore size is needed. In this work, grand canonical Monte Carlo simulations, employing Improved Lennard–Jones potentials, are performed to determine the ideal interlayer distance for a slit-shaped graphene pore in a large pressure range. A detailed study of the adsorption behavior of methane, hydrogen and their equimolar mixture in different sizes of graphene pores is obtained through ca…
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and elec…
2018
Properties of solid-liquid interfaces are of immense importance for electrocatalytic and electrochemical systems, but modeling such interfaces at the atomic level presents a serious challenge and approaches beyond standard methodologies are needed. An atomistic computational scheme needs to treat at least part of the system quantum mechanically to describe adsorption and reactions, while the entire system is in thermal equilibrium. The experimentally relevant macroscopic control variables are temperature, electrode potential, and the choice of the solvent and ions, and these need to be explicitly included in the computational model as well; this calls for a thermodynamic ensemble with fixed…
On the impact of side methyl groups on the structure and vibrational properties of β-carotenoids. The case of butadiene and isoprene
2021
Abstract Theoretical consideration about the impact of methyl groups on the structure and vibrational properties of β-carotenoids, using medium size molecules of trans-butadiene and trans-isoprene, are reported. Density functional theory (DFT) calculations with correlation-consistent and polarization-consistent basis sets were applied to trans-1,3-butadiene and trans-isoprene as the smallest building bricks of β-carotenoids. Their structure and harmonic vibrations were estimated in the complete basis set limit (CBS) using the non-linear least square fit. Optimized geometries and harmonic frequencies, obtained with B3LYP and BLYP density functionals and large basis sets, were favorably repro…
Limit analysis of a beam in bending immersed in an elastoplastic medium
1968
The behavior of the beam-soil system is examined within the scope of the bilateral schematization of ideal elastoplastic bodies, in the following work stages; the expression for the limit load is supplied for each stage: Two peculiar features of the problem are highlighted:1) the “plastic hinge migration” phenomenon, due to the elastic unloading of the material, and2) the successive propagation of plastification in the soil which, being related to the displacement of the hinges in the beam, leads to the identification of the collapse mechanism of the systme.
One- and Two-Dimensional Diffusion of Metal Atoms in Graphene
2008
In the present work, individual Au or Pt atoms in layersconsisting of one or twographene planes have been monitoredin real time at high temperature by high-resolution TEM. Weobtain information about the location of metal atoms ingrapheneandthediffusionmechanisms.Activationenergiesfordiffusion are obtained in a temperature range close to thetemperature of the technically important metal-assisted CVDprocess.Thematerialwassynthesizedinanarcdischarge
Room temperature synthesis of two-dimensional multilayer magnets based on α-CoII layered hydroxides
2022
Research on two-dimensional (2D) materials is one of the most active fields in materials science and nanotechnology. Among the members of the 2D family, layered hydroxides (LHs) represent an exceptional case of study due to their unparalleled chemical versatility which allows the modulation of their physicochemical properties at will. Nowadays, LHs based on earth-abundant metals are key materials in the areas of energy storage and conversion, hybrid materials or magnetism. ɑ-Co hydroxides (Simonkolleite-like structures) are promising phases with tuneable electronic and magnetic properties by ligand modification. However, even in the simple case of ɑ-CoII hydroxychlorides, the preparation of…