scholarly journals A combined Monte Carlo/ DFT approach to simulate UV ‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study

Author(s):  
Bernardino Tirri ◽  
Gloria Mazzone ◽  
Alistar Ottochian ◽  
Jerôme Gomar ◽  
Umberto Raucci ◽  
...  
Keyword(s):  
2020 ◽  
Vol 153 (18) ◽  
pp. 184111
Author(s):  
Anouar Benali ◽  
Kevin Gasperich ◽  
Kenneth D. Jordan ◽  
Thomas Applencourt ◽  
Ye Luo ◽  
...  

2008 ◽  
Vol 10 (2) ◽  
pp. 153-162 ◽  
Author(s):  
B. G. Ruessink

When a numerical model is to be used as a practical tool, its parameters should preferably be stable and consistent, that is, possess a small uncertainty and be time-invariant. Using data and predictions of alongshore mean currents flowing on a beach as a case study, this paper illustrates how parameter stability and consistency can be assessed using Markov chain Monte Carlo. Within a single calibration run, Markov chain Monte Carlo estimates the parameter posterior probability density function, its mode being the best-fit parameter set. Parameter stability is investigated by stepwise adding new data to a calibration run, while consistency is examined by calibrating the model on different datasets of equal length. The results for the present case study indicate that various tidal cycles with strong (say, >0.5 m/s) currents are required to obtain stable parameter estimates, and that the best-fit model parameters and the underlying posterior distribution are strongly time-varying. This inconsistent parameter behavior may reflect unresolved variability of the processes represented by the parameters, or may represent compensational behavior for temporal violations in specific model assumptions.


2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Saba Moeinizade ◽  
Ye Han ◽  
Hieu Pham ◽  
Guiping Hu ◽  
Lizhi Wang

AbstractMultiple trait introgression is the process by which multiple desirable traits are converted from a donor to a recipient cultivar through backcrossing and selfing. The goal of this procedure is to recover all the attributes of the recipient cultivar, with the addition of the specified desirable traits. A crucial step in this process is the selection of parents to form new crosses. In this study, we propose a new selection approach that estimates the genetic distribution of the progeny of backcrosses after multiple generations using information of recombination events. Our objective is to select the most promising individuals for further backcrossing or selfing. To demonstrate the effectiveness of the proposed method, a case study has been conducted using maize data where our method is compared with state-of-the-art approaches. Simulation results suggest that the proposed method, look-ahead Monte Carlo, achieves higher probability of success than existing approaches. Our proposed selection method can assist breeders to efficiently design trait introgression projects.


Author(s):  
Laura Cappelle

Jean-Christophe Maillot is one of the few French choreographers to have achieved international recognition in the field of contemporary ballet in recent years. This chapter explores his fraught early development as a classically trained artist in the midst of a contemporary dance boom in France and his subsequent career at the helm of Les Ballets de Monte-Carlo. There, he found the practical support and creative freedom to build a large repertoire, both narrative and abstract, from 1993 onward. Finally, Maillot’s process and style are explored through a case study: The Taming of the Shrew, a ballet he created for Moscow’s Bolshoi Ballet in 2014. On the basis of studio-based sociological observations and interviews conducted during the rehearsals, this creation is envisioned as an example of the hybrid nature of new works in ballet today and the influence of the environment in which they are made.


2012 ◽  
Vol 6 (2) ◽  
pp. 893-930 ◽  
Author(s):  
W. Colgan ◽  
W. T. Pfeffer ◽  
H. Rajaram ◽  
W. Abdalati

Abstract. Due to the abundance of observational datasets collected since the onset of its retreat (c. 1983), Columbia Glacier, Alaska, provides an exciting modeling target. We perform Monte Carlo simulations of the form and flow of Columbia Glacier, using a 1-D (depth-integrated) flowline model, over a wide range of parameter values and forcings. An ensemble filter is imposed following spin-up to ensure that only simulations which accurately reproduce observed pre-retreat glacier geometry are retained; all other simulations are discarded. The selected ensemble of simulations reasonably reproduces numerous highly transient post-retreat observed datasets with a minimum of parameterizations. The selected ensemble mean projection suggests that Columbia Glacier will achieve a new dynamic equilibrium (i.e. "stable") ice geometry c. 2020, by which time iceberg calving rate will have returned to approximately pre-retreat values. Comparison of the observed 1957 and 2007 glacier geometries with the projected 2100 glacier geometry suggests that, by 2007, Columbia Glacier had already discharged ∼83 % of its total sea level rise contribution expected by 2100. This case study therefore highlights the difficulties associated with the future extrapolation of observed glacier mass loss rates that are dominated by iceberg calving.


Author(s):  
Fernando Rodrigues de Amorim ◽  
Pedro Henrique Camargo de Abreu ◽  
Marco Tulio Ospina Patino ◽  
Leonardo Augusto Amaral Terra

Globalization is a phenomenon that is present in modern society and, with its expansion, it is essential that companies can meet the constant demands of the market, but for this, it is necessary to make the best decisions and deal with various adversities related to the economy, competition, management, among others. The success of investment projects is determined by a set of techniques that must be applied so as not to compromise the viability of the project. When this viability is surrounded by uncertainties, a useful alternative to knowing the risks is the use of the Monte Carlo method. The present work aims to address the risk factors in a company of the furniture sector, using the Monte Carlo simulation to analyze the viability of this project. The methodology adopted was developed from a case study, through an exploratory research. The results showed that the investment project is viable, estimating a return between the 4th and 5th year of the project, in addition, the balance after the 10 years of investment would be around R$ 4,128,211.63, a value that represents 161.25% of the initial investment.


2013 ◽  
Vol 12 ◽  
pp. 39-44 ◽  
Author(s):  
Kaspar Vereide ◽  
Leif Lia ◽  
Laras Ødegård

Investments in hydropower pumped storage projects (PSP) are subjected to a high degree of uncertainty. In addition to normal uncertainties in hydropower schemes, the profit of a pumped storage scheme is dependent on the margin between power prices for buying and selling, which is difficult to predict without a power purchase agreement (PPA). A PSP without a PPA and without known construction costs requires quantification of the uncertainties in order to make qualified decisions before investing in such projects. This article demonstrates the advantages of using Monte Carlo (MC) simulations as a tool in the economic analysis of PSPs. The method has been tested on a case study, namely the Tamakoshi-3 Hydropower Project (HPP) in Nepal. The MC method is used to calculate the probability distribution of the net present value of installing reversible units in the Tamakoshi-3 HPP. The calculations show that PSPs may be profitable in Nepal, given a beneficial development of the power market. The MC method is considered to be a useful tool for economic analysis of PSPs. In this case study of installing reversible units in the Tamakoshi-3 HPP, there are many uncertainties, which the MC simulation method is able to quantify. Hydro Nepal; Journal of Water, Energy and Environment Vol. 12, 2013, January Page: 39-44DOI: http://dx.doi.org/10.3126/hn.v12i0.9031 Uploaded Date : 10/29/2013


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