Experimental and Digital Simulation Studies of the Electrochemical Oxidation of the Metal Anion [CpW(CO)2(IMes)]−and the 17-Electron Metal Radical CpW(CO)2(IMes)•. Kinetics and Thermodynamics of Capture and Release of MeCN by a Metal Radical and a Metal Cation

2011 ◽  
Vol 30 (17) ◽  
pp. 4555-4563 ◽  
Author(s):  
John A. S. Roberts ◽  
Daniel L. DuBois ◽  
R. Morris Bullock
Keyword(s):  
Electrochemical Oxidation ◽  
Metal Cation ◽  
Digital Simulation ◽  
Simulation Studies ◽  
Kinetics And Thermodynamics ◽  
Capture And Release ◽  
Metal Anion ◽  
Metal Radical

Nonlinear Stability and Tracking of Rail Passenger Trucks

1982 ◽  
Vol 104 (3) ◽  
pp. 256-263 ◽  
Author(s):  
D. Horak ◽  
D. N. Wormley
Keyword(s):  
Critical Speed ◽  
Digital Simulation ◽  
Operating Conditions ◽  
Vehicle Suspension ◽  
Simulation Studies ◽  
Suspension Parameters ◽  
Significant Alignment ◽  
Power Spectral ◽  
Tracking Ability ◽  
Temporal Waveform

An analysis of a rail passenger truck which includes nonlinear wheel/rail geometry and creep forces is formulated for determining truck stability and response to rail alignment irregularities. Digital simulation studies using the analysis have illustrated the large amplitude flange to flange response which occurs in operation of a truck below critical speed on a track with significant alignment irregularity, of a truck near critical speed and excited by irregularities and of a truck operated above critical speed. The variations in temporal waveform, probability density, and power spectral density of vehicle motions for these conditions are described. The influence of vehicle suspension parameters and wheel/rail geometry on truck stability and tracking ability is discussed and related to operating conditions.

The Potential of Digital Simulation in Industrial Ergonomics

1983 ◽  
Vol 27 (12) ◽  
pp. 991-995
Author(s):  
James R. Buck ◽  
Voratas Kachitvichyanukul
Keyword(s):  
Computer Simulation ◽  
Human Factors ◽  
Digital Computer ◽  
Digital Simulation ◽  
Simulation Studies ◽  
Industrial Systems ◽  
Recent Advances ◽  
Industrial Ergonomics

This paper describes various ways in which digital computer simulation can be used by ergonomists in the design of industrial systems. Also shown are recent advances in this methodology which make the technique even more effective and features of the technique which require particular concern. A variety of past simulation studies with human factors considerations are cited for detailed use by practitioners.

A black-box approach to the construction of metal-radical multispin systems and analysis of their magnetic properties

2020 ◽  
Vol 49 (46) ◽  
pp. 16916-16927
Author(s):  
E. M. Kadilenko ◽  
N. P. Gritsan ◽  
E. V. Tretyakov ◽  
S. V. Fokin ◽  
G. V. Romanenko ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Metal Cation ◽  
Black Box ◽  
Nitronyl Nitroxide ◽  
High Level ◽  
Multispin Systems ◽  
Paramagnetic Centres ◽  
Metal Radical

The metal cation-induced transformation of nitronyl-nitroxide diradicals led to formation of the binuclear Mn(ii) and Ni(ii) complexes with six paramagnetic centres, their magnetic properties were analysed using high-level calculations.

scholarly journals Kinetic study on electrochemical oxidation of catechols in the presence of cycloheptylamine and aniline: Experiments and digital simulation

2016 ◽  
Vol 128 (12) ◽  
pp. 1887-1894 ◽  
Author(s):  
DAVOOD NEMATOLLAHI ◽  
FATEMEH GHASEMI ◽  
SADEGH KHAZALPOUR ◽  
FAHIMEH VARMAGHANI
Keyword(s):  
Kinetic Study ◽  
Electrochemical Oxidation ◽  
Digital Simulation

Electrochemical oxidation of 6-propionyl-2-(N,N-dimethylamino)naphthalene (prodan) in acetonitrile on Pt electrodes: Reversible dimerization of prodan radical cations

2002 ◽  
Vol 80 (9) ◽  
pp. 1232-1241 ◽  
Author(s):  
Marcela Beatriz Moressi ◽  
María Alicia Zón ◽  
Héctor Fernández
Keyword(s):  
Electron Transfer ◽  
Cyclic Voltammetry ◽  
Diffusion Coefficient ◽  
Electrochemical Oxidation ◽  
Digital Simulation ◽  
Formation Rate ◽  
Radical Cations ◽  
Cyclic Voltammograms ◽  
Controlled Potential ◽  
Reversible Dimerization

The electrooxidation of 6-propionyl-2-(N,N-dimethylamino)naphthalene (prodan) has been investigated for the first time. It has been performed on both conventional size platinum electrodes and platinum ultramicroelectrodes in acetonitrile by cyclic voltammetry with convolution analysis and controlled-potential electrolysis. The voltammetric responses at room temperature are similar to those corresponding to a kinetically controlled anodic electron-transfer process. Cyclic voltammetry measurements were also carried out at different concentrations of prodan and at different temperatures. Chemical transformation of the radical monocation formed after the electrochemical oxidation of prodan, as deduced from reverse controlled potential bulk electrolysis and cyclic voltammetry measurements, gives evidence for the reversible dimerization of prodan radical cations. Both diagnostic criteria and digital simulation confirm that radical–radical coupling is the reversible chemical reaction coupled to the initial electron transfer step, to give the corresponding dimeric dication. The kinetic and thermodynamic parameters for the first electron transfer reaction and the dimerization process were estimated from digital simulation at 293 K. Values of 8.0 × 106 M–1 and 3.2 × 105 M–1 s–1 were determined for the dimerization reaction equilibrium constant and the dimer formation rate constant, respectively. The diffusion coefficient of prodan was determined from both limiting currents from convoluted cyclic voltammograms as well as limiting currents on ultramicroelectrodes. For such cases where the electron number exchanged in the electrode process is unknown, a method derived from the combination of data previously indicated is also proposed to obtain the diffusion coefficient of the electroactive species.Key words: prodan, cyclic voltammetry, reaction mechanism, reversible dimerization, electron transfer reactions, radical cation.

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