Search results for " generation."
showing 10 items of 1108 documents
Working Principles of Perovskite Solar Cells
2018
Exploiting seeding of random number generators for efficient domain decomposition parallelization of dissipative particle dynamics
2013
Abstract Dissipative particle dynamics (DPD) is a new promising method commonly used in coarse-grained simulations of soft matter and biomolecular systems at constant temperature. The DPD thermostat involves the evaluation of stochastic or random forces between pairs of neighboring particles in every time step. In a parallel computing environment, the transfer of these forces from node to node can be very time consuming. In this paper we describe the implementation of a seeded random number generator with three input seeds at each step which enables the complete generation of the pairwise stochastic forces in parallel DPD simulations with minimal communication between nodes.
Enhanced nonlinear optical properties and thermal stability of donor-acceptor substituted oligothiophenes
1997
Abstract Linear and nonlinear optical properties of a series of novel donor-acceptor substituted α-oligothiophenes were investigated by means of electrooptical absorption measurements (EOAM) and electric field induced second harmonic generation (EFISH). The second-order polarizabilities β(−2ω; ω, ω) were related to dipole changes Δμ ag and transition dipoles μ ag associated with low-lying charge-transfer (CT) excitations by using the perturbational two-level approximation. Systematic variation of the donor and acceptor groups led to compounds with exceptional nonlinearity and thermal stability. Too strong donor/acceptor pairs, however, yielded structures in the charge-resonance (CR) limit w…
Oxide/water interfaces: how the surface chemistry modifies interfacial water properties
2012
The organization of water at the interface with silica and alumina oxides is analysed using density functional theory-based molecular dynamics simulation (DFT-MD). The interfacial hydrogen bonding is investigated in detail and related to the chemistry of the oxide surfaces by computing the surface charge density and acidity. We find that water molecules hydrogen-bonded to the surface have different orientations depending on the strength of the hydrogen bonds and use this observation to explain the features in the surface vibrational spectra measured by sum frequency generation spectroscopy. In particular, 'ice-like' and 'liquid-like' features in these spectra are interpreted as the result o…
Photoinduced phenomena in corona poled polar organic films.
2005
Abstract Organic materials have received considerable attention because of their large dipole moments and optical nonlinearities. The optically induced switching of material properties is important for studying the optoelectronic effects including second harmonic generation. Organic materials for photonic applications contain chromophore dipole which consist of acceptor and donor groups bridged by a delocalized π-electron system. Both theoretical and experimental data show a reversible highly dipolar photoinduced intra molecular charge transfer in betaine type molecules accompanied by change of the sign and the value of the dipole moment. The arrangement of polar molecules in films is studi…
An integrated approach based on Life Cycle Assessment and Thermoeconomics: Application to a water-cooled chiller for an air conditioning plant
2018
Abstract A large number of methods for energy systems analysis were developed in the last decades, aimed at acquiring an in-depth understanding of plant performances and enabling analysts to identify optimal design and operating conditions. In this work an integrated approach based on Life Cycle Assessment and Thermoeconomics is proposed as a method for assessing the exergo-environmental profile of energy systems. The procedure combines the capabilities of these two techniques, to account simultaneously for aspects related to thermodynamics of energy conversion processes and to the overall impacts along the plant life cycle related to other phases, i.e. from raw material extraction to the d…
Life Cycle Assessment Performance Comparison of Small Solar Thermal Cooling Systems with Conventional Plants Assisted with Photovoltaics
2012
Abstract Life Cycle Assessment (LCA) allows for the consideration of energy consumption and environmental impacts associated with all the stages of a product's life, from the cradle to the grave . Starting from the results obtained in the IEA SHC Task 38 framework for the LCA of small solar assisted heat driven chillers, the application of such methodology has been extended to systems with a conventional compression chiller assisted by a photovoltaic plant. This study aims to provide a more comprehensive investigation through a comparison of these two families of solar assisted cooling systems (with solar thermal or PV), which is an important topic for studies concerning the research of eff…
Description of the Retention and Peak Profile for Chromolith Columns in Isocratic and Gradient Elution Using Mobile Phase Composition and Flow Rate a…
2014
The effect of the modifier concentration and flow rate on the chromatographic performance of a second generation Chromolith® RP-18e column, under isocratic and gradient elution with acetonitrile-water mixtures, was examined using four sulphonamides as probe compounds. The acetonitrile concentration was varied between 5 and 55% (v/v), and the flow rate between 0.1 and 5.0 mL/min, keeping the other factors constant. The changes in both retention and peak profile were modelled, and used to build simple plots, where the logarithm of the retention factor was represented against the modifier concentration (in gradient elution, against the initial modifier concentration), and the half-widths or wi…
Generación de preguntas sobre información no textual : una validación empírica del modelo obstáculo-meta en la comprensión de dispositivos experiment…
2014
RESUMEN: Los mecanismos cognitivos de la generación de preguntas no son aún bien conocidos. Recientemente, se ha propuesto el modelo obstáculo-meta que asimila la comprensión a un proceso de resolución de un problema cognitivo, cuyos obstáculos hacia la meta pretendida dan lugar a las preguntas. Una predicción del modelo es la relación entre tipos de preguntas formuladas y tipos de representación mental que los sujetos manejan durante la comprensión de la información suministrada. Hasta ahora, esta predicción ha sido validada parcialmente y solo con información textual. En este trabajo se presenta un estudio empírico de validación más fiable de esta predicción, desarrollado en dos fases y q…
Discussion on “Experimental Deformation of Opalinus Clay at Elevated Temperature and Pressure Conditions: Mechanical Properties and the Influence of …
2021
AbstractThe testing procedure and results on saturated samples of Opalinus Clay in the work of Schuster et al. (Rock Mech Rock Eng https://doi.org/10.1007/s00603-021-02474-3, 2021) were conducted and presented using strain rates two to four orders of magnitudes higher than the rates needed to allow pore pressure equilibrium in the material, both in drained and undrained conditions. This leads to an erroneous estimation of the mechanical properties in saturated conditions. We discuss this aspect in the context of shale testing. We also discuss the effect of drying-induced fissuring on the mechanical properties of geomaterials tested in dry conditions.