Determining the Impact of Ligand and Alkene Substituents on Bonding in Gold(I)–Alkene Complexes Supported by N-Heterocyclic Carbenes: A Computational Study

2016 ◽  
Vol 120 (30) ◽  
pp. 6064-6075 ◽  
Author(s):  
John T. York
Keyword(s):  
Computational Study ◽  
Heterocyclic Carbenes ◽  
The Impact

scholarly journals The Prisoners’ Dilemma in collaborative carriers’ request selection

2021 ◽  
Vol 29 (1) ◽  
pp. 73-87 ◽  
Author(s):  
Margaretha Gansterer ◽  
Richard F. Hartl
Keyword(s):  
Computational Study ◽  
Logistics Industry ◽  
Individual Outcomes ◽  
Selection Strategies ◽  
Prisoners Dilemma ◽  
Trading Mechanisms ◽  
And Behavior ◽  
The Impact ◽  
Idle Capacity

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.

Nitrenium ions and trivalent boron ligands as analogues of N-heterocyclic carbenes in olefin metathesis: a computational study

2015 ◽  
Vol 44 (46) ◽  
pp. 20021-20026 ◽  
Author(s):  
A. Pazio ◽  
K. Woźniak ◽  
K. Grela ◽  
B. Trzaskowski
Keyword(s):  
Olefin Metathesis ◽  
Computational Study ◽  
Heterocyclic Carbenes ◽  
Mechanistic Study ◽  
Nitrenium Ions ◽  
Nitrenium Ion ◽  
Metathesis Catalysts

A DFT mechanistic study reveals that nitrenium ion-modified Hoveyda-like complexes are good candidates for latent metathesis catalysts, while boron-modified systems are candidates for very fast metathesis catalysts.

Reactivity of [Os3(μ-H)2(CO)10] with N-Heterocyclic Carbenes: A Combined Experimental and DFT Computational Study§

2010 ◽  
Vol 29 (17) ◽  
pp. 3828-3836 ◽  
Author(s):  
Javier A. Cabeza ◽  
Ignacio del Río ◽  
José M. Fernández-Colinas ◽  
Enrique Pérez-Carreño ◽  
M. Gabriela Sánchez-Vega ◽  
...  
Keyword(s):  
Computational Study ◽  
Heterocyclic Carbenes

The impact of replenishment parameters and information sharing on the bullwhip effect: A computational study

2008 ◽  
Vol 35 (11) ◽  
pp. 3657-3670 ◽  
Author(s):  
Thomas Kelepouris ◽  
Panayiotis Miliotis ◽  
Katerina Pramatari
Keyword(s):  
Information Sharing ◽  
Computational Study ◽  
Bullwhip Effect ◽  
The Impact

Effect of Inlet Configuration on Moderator Velocity and Temperature Distribution Inside the Calandria of a Heavy Water Reactor

2008 ◽  
Author(s):  
Abhijeet Mohan Vaidya ◽  
Naresh Kumar Maheshwari ◽  
Pallippattu Krishnan Vijayan ◽  
Dilip Saha ◽  
Ratan Kumar Sinha
Keyword(s):  
Temperature Distribution ◽  
Impact Velocity ◽  
Heavy Water ◽  
Computational Study ◽  
Water Reactor ◽  
Heavy Water Reactor ◽  
The Impact

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.

Effect of Tensile Strain on Performance Parameters of Different Structures of MoS2 Monolayer

2021 ◽  
Author(s):  
Priya kaushal ◽  
Tarun Chaudhary ◽  
Gargi Khanna
Keyword(s):  
Tensile Strain ◽  
Computational Study ◽  
Level Structure ◽  
Charge Carriers ◽  
Performance Parameters ◽  
Mos2 Monolayer ◽  
Higher Temperature ◽  
Silicon Doped ◽  
The Impact ◽  
Biaxial Tensile Strain

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.

scholarly journals Experimental and Computational Investigation of binary drop collisions under elevated pressure

2017 ◽  
Author(s):  
Jan Breitenbach ◽  
Louis Maximilian Reitter ◽  
Muyuan Liu ◽  
Kuan-Ling Huang ◽  
Dieter Bothe ◽  
...  
Keyword(s):  
Relative Velocity ◽  
Computational Study ◽  
Ambient Pressure ◽  
Experimental System ◽  
Elevated Pressure ◽  
Computational Investigation ◽  
Ambient Conditions ◽  
Influencing Parameters ◽  
Gas Layer ◽  
The Impact

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

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