A computational study of aromaticity and photophysical properties of unsymmetrical azatrioxa[8]circulenes

2017 ◽  
Vol 41 (7) ◽  
pp. 2717-2723 ◽  
Author(s):  
Gleb V. Baryshnikov ◽  
Rashid R. Valiev ◽  
Boris F. Minaev ◽  
Hans Ågren

In the present work we have studied a series of unsymmetrical azatrioxa[8]circulenes in order to explain the impact of outer substituents and benzoannelation on photophysical constants and aromaticity of these compounds.

2021 ◽  
Vol 29 (1) ◽  
pp. 73-87 ◽  
Author(s):  
Margaretha Gansterer ◽  
Richard F. Hartl

AbstractLogistics providers have to utilize available capacities efficiently in order to cope with increasing competition and desired quality of service. One possibility to reduce idle capacity is to build coalitions with other players on the market. While the willingness to enter such coalitions does exist in the logistics industry, the success of collaborations strongly depends on mutual trust and behavior of participants. Hence, a proper mechanism design, where carriers do not have incentives to deviate from jointly established rules, is needed. We propose to use a combinatorial auction system, for which several properties are already well researched but little is known about the auction’s first phase, where carriers have to decide on the set of requests offered to the auction. Profitable selection strategies, aiming at maximization of total collaboration gains, do exist. However, the impact on individual outcomes, if one or more players deviate from jointly agreed selection rules is yet to be researched. We analyze whether participants in an auction-based transport collaboration face a Prisoners’ Dilemma. While it is possible to construct such a setting, our computational study reveals that carriers do not profit from declining the cooperative strategy. This is an important and insightful finding, since it further strengthens the practical applicability of auction-based trading mechanisms in collaborative transportation.


2008 ◽  
Vol 35 (11) ◽  
pp. 3657-3670 ◽  
Author(s):  
Thomas Kelepouris ◽  
Panayiotis Miliotis ◽  
Katerina Pramatari

Author(s):  
Abhijeet Mohan Vaidya ◽  
Naresh Kumar Maheshwari ◽  
Pallippattu Krishnan Vijayan ◽  
Dilip Saha ◽  
Ratan Kumar Sinha

Computational study of the moderator flow in calandria vessel of a heavy water reactor is carried out for three different inlet nozzle configurations. For the computations, PHOENICS CFD code is used. The flow and temperature distribution for all the configurations are determined. The impact of moderator inlet jets on adjacent calandria tubes is studied. Based on these studies, it is found that the inlet nozzles can be designed in such a way that it can keep the impact velocity on calandria tubes within limit while keeping maximum moderator temperature well below its boiling limit.


2011 ◽  
Vol 516 (1-3) ◽  
pp. 45-50 ◽  
Author(s):  
Christian Kuhnt ◽  
Michael Karnahl ◽  
Sven Rau ◽  
Michael Schmitt ◽  
Benjamin Dietzek ◽  
...  

2021 ◽  
Author(s):  
Priya kaushal ◽  
Tarun Chaudhary ◽  
Gargi Khanna

Abstract The present work is based on the computational study of MoS2 monolayer and effect of tensile strain on its atomic level structure. The bandgap for MoS2 monolayer, defected MoS2 monolayer and Silicon-doped monolayer are 1.82 eV (direct bandgap), 0.04 (indirect bandgap) and 1.25eV (indirect bandgap), respectively. The impact of tensile strain (0-0.7%) on the bandgap and effective mass of charge carriers of these three MoS2 structure has been investigated. The bandgap decrease of 5.76%, 31.86% and 6.03% has been observed in the three structures for biaxial strain while the impact of uniaxial strain is quite low. The impact of higher temperature on the bandgap under biaxial tensile strain has been also analyzed in this paper. These observations are extremely important for 2D material-based research for electronic applications.


Author(s):  
Volkan Fındık ◽  
Basak Koca Fındık ◽  
Viktorya Aviyente ◽  
Antonio Monari

In this work, we report the photophysical properties of three thiol derivatives, commonly used as photoinitiators in thiol–ene free radical polymerization, the ultimate goal being to rationalize the main reason behind the photoinitiation efficiency.


Author(s):  
Jan Breitenbach ◽  
Louis Maximilian Reitter ◽  
Muyuan Liu ◽  
Kuan-Ling Huang ◽  
Dieter Bothe ◽  
...  

Spray systems often operate under extreme ambient conditions like high pressure, which can have a significant influence on important spray phenomena. One of these phenomena is binary drop collisions. Such collisions, depending on the relative velocity and the impact parameter (eccentricity of the collision), can lead to drop bouncing, coalescence or breakup. This experimental and computational study is focused on the description of the phenomenon of drop bouncing, which is caused by a thin gas layer preventing the drops coalescence. To identify the main influencing parameters of this phenomenon, experiments on binary drop collisions are performed in a pressure chamber. This experimental system allows us to investigate the effect of an ambient pressure (namely the density and viscosity of the surrounding gas) on the bouncing/coalescence threshold.DOI: http://dx.doi.org/10.4995/ILASS2017.2017.4758


Sign in / Sign up

Export Citation Format

Share Document