A novel synthetic strategy for magnetite-type compounds. A combined experimental and DFT-computational study

2015 ◽  
Vol 17 (32) ◽  
pp. 20522-20529 ◽  
Author(s):  
Luigi Cigarini ◽  
Davide Vanossi ◽  
Federica Bondioli ◽  
Claudio Fontanesi
Keyword(s):  
Benzyl Alcohol ◽  
Computational Study ◽  
Early Stage ◽  
Reaction Coordinate ◽  
Dynamic Reaction ◽  
Synthetic Strategy

The dynamics of the early stage reaction between benzyl alcohol and Fe(acetylacetonate)3 is studied by exploiting the Dynamic Reaction Coordinate (DRC) approach, at the PBE0/6-31G* level of theory.

Dynamic Reaction Coordinate Analysis: An Application to SiH4 + H- .fwdarw. SiH5-

1995 ◽  
Vol 99 (21) ◽  
pp. 8462-8471 ◽  
Author(s):  
Tetsuya Taketsugu ◽  
Mark S. Gordon
Keyword(s):  
Reaction Coordinate ◽  
Dynamic Reaction

Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes

2019 ◽  
Vol 21 (21) ◽  
pp. 11395-11404
Author(s):  
Abel Carreras ◽  
Luca Fuligni ◽  
Pere Alemany ◽  
Miquel Llunell ◽  
Josep Maria Bofill ◽  
...  
Keyword(s):  
Potential Energy ◽  
Conformational Analysis ◽  
Potential Energy Surface ◽  
Internal Rotation ◽  
Energy Surface ◽  
Computational Study ◽  
Reaction Coordinate

We present a computational study of a reduced potential energy surface (PES) to describe enantiomerization and internal rotation in three triptycyl-n-helicene molecules, centering the discussion on the issue of a proper reaction coordinate choice.

A Computational Study of the Mixture Preparation in a Direct Injection Hydrogen Engine

2014 ◽  
Author(s):  
Jerome Le Moine ◽  
P. K. Senecal ◽  
Sebastian A. Kaiser ◽  
Victor M. Salazar ◽  
Jon W. Anders ◽  
...  
Keyword(s):  
Experimental Data ◽  
Flow Field ◽  
Computational Study ◽  
Early Stage ◽  
Direct Injection ◽  
Three Dimensional ◽  
Vertical Plane ◽  
Fuel Mixture ◽  
Compression Stroke ◽  
Mixture Preparation

This paper reports the validation of a three-dimensional numerical simulation of the mixture preparation in a direct-injection hydrogen-fueled engine. Computational results from the commercial code CONVERGE are compared to the experimental data obtained from an optically accessible engine. The geometry used in the simulation is a passenger-car sized, four-stroke, spark-ignited engine. The simulation includes the geometry of the combustion chamber as well as the intake and exhaust ports. The hydrogen is supplied at 100 bar from a centrally located injector with a single-hole nozzle. The comparison between the simulation and experimental data is made on the central vertical plane. The fuel mole concentration and flow field are compared during the compression stroke at different crank angles. The comparison shows good agreement between the numerical and experimental results during the early stage of the compression stroke. The penetration of the jet and the interaction with the cylinder walls are correctly predicted. The fuel spreading is under predicted which results in differences in flow field and fuel mixture during the injection between experimental and numerical results. At the end of the injection, the fuel distribution shows some disagreement which gradually increases during the rest of the simulation.

scholarly journals Phase Separation by Spinodal Decomposition in Polymer Blends Under a Single and Double Quench: a Computational Study

2021 ◽  
Author(s):  
Tuyet Tran
Keyword(s):  
Phase Separation ◽  
Polymer Blends ◽  
Spinodal Decomposition ◽  
Computational Study ◽  
Early Stage ◽  
Critical Factor ◽  
Domain Size ◽  
Secondary Structures ◽  
Numerical Results ◽  
Numerical Work

A mathematical model and computer simulations are used to describe the dynamics of thermally induced phase separation (TIPS) by spinodal decomposition for polymer blends (single quench and double quench) using the nonlinear Cahn-Hilliard theory and the Flory-Huggins-de Gennes free energy. The importance of TIPS is to enhance material properties such as toughness, impact resistance and elasticity. Therefore, controlling the morphology is a critical factor in optimizing performance. The numerical results for the single quench are consistent with known characteristics of phase separation by spinodal decomposition observed in polymer blends. The numerical results for double quenching replicate recently published experimental and numerical work. Under a double quench the numerical work shows that a critical quench depth exists before secondary phase separation occurs, the growth rate of the primary and secondary structures are dependent on domain size and early stage dynamics for the secondary structures, after the second jump, appears to follow the linear Cahn-Hilliard theory.

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