Search results for "Abstract"
showing 10 items of 1959 documents
The transition state and cognate concepts
2019
Abstract This review aims firstly to clarify the meanings of key terms and concepts associated with the idea of the transition state, as developed by theoreticians and applied by experimentalist, and secondly to provide an update to the meaning and significance of the transition state in an era when computational simulation, in which complexity is being increasingly incorporated, is commonly employed as a means by which to bridge the realms of theory and experiment. The relationship between the transition state and the potential-energy surface for an elementary reaction is explored, with discussion of the following terms: saddle point, minimum-energy reaction path, reaction coordinate, acti…
Statistics-preserving bijections between classical and cyclic permutations
2012
Recently, Elizalde (2011) [2] has presented a bijection between the set C"n"+"1 of cyclic permutations on {1,2,...,n+1} and the set of permutations on {1,2,...,n} that preserves the descent set of the first n entries and the set of weak excedances. In this paper, we construct a bijection from C"n"+"1 to S"n that preserves the weak excedance set and that transfers quasi-fixed points into fixed points and left-to-right maxima into themselves. This induces a bijection from the set D"n of derangements to the set C"n"+"1^q of cycles without quasi-fixed points that preserves the weak excedance set. Moreover, we exhibit a kind of discrete continuity between C"n"+"1 and S"n that preserves at each s…
Dynamic Consensus: Increasing Blockchain Adaptability to Enterprise Applications
2020
Decentralization powered by blockchain is validated for its capability to build trust like no other computational system before. The evolution of blockchain models has opened new use-cases that are becoming operational in many industry fields such as: energy, healthcare, banking, cross-border trade, aerospace, supply chain, and others. The core component of a decentralized architecture is the consensus algorithm - the set of rules that ensures an automated and fair agreement between the actors in the same network. Classic consensus algorithms are tailored to solve specific problems, but in an open ecosystem, each business case is unique and needs a certain level of customization. This paper…
Enabling partially reconfigurable IP cores parameterisation and integration using MARTE and IP-XACT
2012
International audience; This paper presents a framework which facilitates the parameterization and integration of IP cores into partially reconfigurable SoC platforms, departing from a high-level of abstraction. The approach is based in a Model-Driven Engineering (MDE) methodology, which exploits two widely used standards for Systems-on-Chip specification, MARTE and IP-XACT. The presented work deals with the deployment level of the MDE approach, in which the abstract components of the platform are first linked to the lower level IP-XACT counterparts. At this phase, information for parameterization and integration is readily available, and a synthesizable model can be obtained from the gener…
Peculiarities of the diffusion-controlled radiation defect accumulation kinetics under high fluencies
2020
We are grateful to A. Lushchik and E. Shablonin for numerous and valuable discussions. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 and 2019-2020 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. The raw/processed data required to reproduce these findings cannot be shared at this time as the data also forms part of an ongoing study.
An Analytic Approach to the Modeling of Multijunction Solar Cells
2020
Analytic expressions for the $JV$ -characteristics of three types of multijunction configurations are derived. From these, expressions for the short-circuit current, open-circuit voltage, and voltage at the maximum power point are found for multiterminal devices, and for series-connected tandem stacks. For voltage-matched devices, expressions for the optimal ratio of the number of bottom cells to the number of top cells are established. Luminescent coupling is incorporated throughout the article. It should be highlighted that the maximum power point of a series-connected tandem stack is described, with good accuracy for all interesting band gap combinations, by a single analytic expression.…
Simulation of IQE tuning of individual cells for DC-balancing multijunction tandem cells
2016
In the present work, the performance of stacks of cells connected in series is examined at different levels of internal quantum efficiency (IQE). Incident photons, generated by employing the ASTM G173-03 data set, are accounted for individually as they interact with the stack of cells. The efficiencies of the devices studied are dependent upon the DC balance throughout the stack of cells. It is demonstrated that reducing the internal quantum efficiency of upper cells can lead to a better DC balance and thereby higher efficiency.
On the ‘expanded local mode’ approach applied to the methane molecule: isotopic substitution CH2D2←CH4
2011
On the basis of a compilation of the ‘expanded local mode’ model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ωλ, anharmonic coefficients, x λμ, ro-vibrational coefficients, , different kinds of Fermi- and Coriolis-type interaction parameters) of the CH2D2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH2D2 species, the numerical results of the calculations have a very good…
Introducing Memory in Coarse-Grained Molecular Simulations
2021
[Image: see text] Preserving the correct dynamics at the coarse-grained (CG) level is a pressing problem in the development of systematic CG models in soft matter simulation. Starting from the seminal idea of simple time-scale mapping, there have been many efforts over the years toward establishing a meticulous connection between the CG and fine-grained (FG) dynamics based on fundamental statistical mechanics approaches. One of the most successful attempts in this context has been the development of CG models based on the Mori–Zwanzig (MZ) theory, where the resulting equation of motion has the form of a generalized Langevin equation (GLE) and closely preserves the underlying FG dynamics. In…
Smoothed Spherical Truncation based on Fuzzy Membership Functions: Application to the Molecular Encoding.
2019
A novel spherical truncation method, based on fuzzy membership functions, is introduced to truncate interatomic (or interaminoacid) relations according to smoothing values computed from fuzzy membership degrees. In this method, the molecules are circumscribed into a sphere, so that the geometric centers of the molecules are the centers of the spheres. The fuzzy membership degree of each atom (or aminoacid) is computed from its distance with respect to the geometric center of the molecule, by using a fuzzy membership function. So, the smoothing value to be applied in the truncation of a relation (or interaction) is computed by averaging the fuzzy membership degrees of the atoms (or aminoacid…