Search results for "simulation methods"
showing 10 items of 20 documents
Prospects and challenges for computer simulations of monolayer-protected metal clusters
2021
Precise knowledge of chemical composition and atomic structure of functional nanosized systems, such as metal clusters stabilized by an organic molecular layer, allows for detailed computational work to investigate structure-property relations. Here, we discuss selected recent examples of computational work that has advanced understanding of how these clusters work in catalysis, how they interact with biological systems, and how they can make self-assembled, macroscopic materials. A growing challenge is to develop effective new simulation methods that take into account the cluster-environment interactions. These new hybrid methods are likely to contain components from electronic structure t…
FPGA implementation of a deep learning algorithm for real-time signal reconstruction in particle detectors under high pile-up conditions
2019
The analog signals generated in the read-out electronics of particle detectors are shaped prior to the digitization in order to improve the signal to noise ratio (SNR). The real amplitude of the analog signal is then obtained using digital filters, which provides information about the energy deposited in the detector. The classical digital filters have a good performance in ideal situations with Gaussian electronic noise and no pulse shape distortion. However, high-energy particle colliders, such as the Large Hadron Collider (LHC) at CERN, can produce multiple simultaneous events, which produce signal pileup. The performance of classical digital filters deteriorates in these conditions sinc…
Social Simulation Based on Cellular Automata: Modeling Language Shifts
2011
Nowadays, language shifts (i.e., a community of speakers stops using their traditional language and speaks a new one in all communication settings) may produce a massive extinction of languages throughout the world. In this context, an important task for social sciences research should therefore be to achieve a deep comprehension of language shifts. However, modeling the social and behavioral variables that guide the social behavior of individuals and groups has traditionally been tricky in all the social sciences. In this situation, social simulation provides a tool for testing hypotheses and building models of social phenomena (see, for example, Gilbert, 1996; Gilbert & Toitzsch, 2005; an…
Errors Arising in Computer Simulation Methods
2014
The goal of this introductory chapter is to discuss in general terms different classes of errors arising in computer simulation methods and to direct the reader to the chapters and sections of the book where these errors are analyzed. Moreover, we describe the error estimation methodology applied in this book.
Electron Crystallography on Polymorphs
2006
Structure analysis via electron diffraction in combination with x-ray powder diffraction and simulation methods has been performed on single crystals of small organic molecules which form polymorphs. For two different examples of pigments and non-linear optical active material data collection, cell parameter and space group determination, structure analysis and refinement are discussed.
The pan-European holiday effect
2015
The construction of a single European block in the context of financial markets has caused the different national stock exchanges of the euro area to converge towards one common trading calendar that allows to study whether the holiday effect is a pan-European calendar anomaly or country-specific. By applying simulation methods, we provide evidence of the existence of statistically and economically abnormal positive pre- and post-holiday returns in the Eurozone which are not related to higher than average levels of volatility, but which can be explained by the preference of investors to avoid selling around European holidays.
Influence of the channel design on the heat and mass exchange of induction channel furnace
2011
PurposeThe purpose of this paper is to present in‐depth numerical modelling of heat and mass exchange in industrial induction channel furnace (ICF).Design/methodology/approachThe turbulent heat and mass exchange in the melt is calculated using a three‐dimensional (3D) electromagnetic model and a 3D transient large eddy simulation method. The simulation model has been verified by flow velocity and temperature measurements, which were carried out using an industrial sized channel inductor operating with Wood's metal as a low temperature model melt.FindingsThe ICF is well‐established for melting, holding and casting in the metallurgical industry. But there are still open questions regarding th…
Phase transitions in adsorbed layers formed on crystals of square and rectangular surface lattice
2000
Abstract This article gives a survey of phase transitions in adsorbed films on well defined surfaces of square and rectangular symmetry of the lattice. The discussion concentrates on the effects of periodic changes of the adsorbate–substrate potential on the structure and thermodynamic properties of adsorbed films. Different theoretical approaches are briefly reviewed, with an emphasis on those which explicitly take into account final corrugation of the surface potential. Several aspects of statistical mechanical description of phase transitions in surface layers, such as order–disorder, melting, commensurate–incommensurate transitions in monolayer films as well as transitions connected wit…
Simulations of Glassforming Network Fluids: Classical Molecular Dynamics versus Car-Parrinello Molecular Dynamics
2010
Abstract Static and dynamic Properties of molten germanium dioxide are studied by two simulation methods, classical Molecular Dynamics (MD) using the Oeffner-Elliott (OE) potential, and “ab initio” Car-Parrinello Molecular Dynamics (CPMD). While CPMD provides a (presumably) more accurate description of the local structure and the forces, it severely suffers from finite size effects when the structure beyond the first neighbor shells is considered. For glassforming fluids, the demanding equilibrium needs are a further reason, why simply MD is still preferable, when a “good” effective potential is available.
A Naïve Sticky Information Model of Households’ Inflation Expectations
2009
This paper provides a simple epidemiology model where households, when forming their inflation expectations, rationally adopt the past release of inflation with certain probability rather than the forward-looking newspaper forecast as suggested in Carroll [2003, Macroeconomic Expectations of Households and Professional Forecasters, Quarterly Journal of Economics, 118, 269-298]. The posterior model probabilities based on the Michigan survey data strongly support the proposed model. We also extend the agent-based epidemiology model by deriving for it a simple adaptation, which is suitable for estimation. Our results show that this model is able to capture the heterogeneity in households’ expe…