Atom-Selective Bond Breaking in a Chemisorbed Homonuclear Molecule Induced by Core Excitation:N2/Ru(001)

2000 ◽  
Vol 84 (2) ◽  
pp. 374-377 ◽  
Author(s):  
R. Romberg ◽  
N. Heckmair ◽  
S. P. Frigo ◽  
A. Ogurtsov ◽  
D. Menzel ◽  
...  
Keyword(s):  
Bond Breaking ◽  
Homonuclear Molecule

Atomistic simulation of the uniaxial compression of black phosphorene nanotubes

2018 ◽  
Author(s):  
Van-Trang Nguyen ◽  
Minh-Quy Le
Keyword(s):  
Finite Element Method ◽  
Molecular Dynamics ◽  
Finite Element ◽  
Uniaxial Compression ◽  
Critical Stress ◽  
Atomistic Simulation ◽  
Critical Strain ◽  
Bond Breaking ◽  
Black Phosphorene ◽  
Weber Potential

We study through molecular dynamics finite element method with Stillinger-Weber potential the uniaxial compression of (0, 24) armchair and (31, 0) zigzag black phosphorene nanotubes with approximately equal diameters. Young's modulus, critical stress and critical strain are estimated with various tube lengths. It is found that under uniaxial compression the (0, 24) armchair black phosphorene nanotube buckles, whereas the failure of the (31, 0) zigzag one is caused by local bond breaking near the boundary.

Alteration of Wettability of Copper–Copper Oxide Nanocomposites through Cu–O Bond Breaking Swayed by Ultraviolet and Electron Irradiation

Langmuir ◽  
2021 ◽  
Author(s):  
Sriparna Chatterjee ◽  
Pritam Das ◽  
Pratibha K Giri ◽  
Unnikrishnan Manju ◽  
Laxmidhar Besra ◽  
...  
Keyword(s):  
Copper Oxide ◽  
Electron Irradiation ◽  
Bond Breaking

Ligand Cleavage Put into Reverse: PC Bond Breaking and Remaking in an Alkylphosphane Iron Complex

2006 ◽  
Vol 12 (16) ◽  
pp. 4313-4320 ◽  
Author(s):  
Stephan W. Kohl ◽  
Frank W. Heinemann ◽  
Markus Hummert ◽  
Walter Bauer ◽  
Andreas Grohmann
Keyword(s):  
Iron Complex ◽  
Bond Breaking

scholarly journals Constitutive modeling of bond breaking and healing kinetics of physical Polyampholyte (PA) gel

2021 ◽  
Vol 43 ◽  
pp. 101184
Author(s):  
Sairam Pamulaparthi Venkata ◽  
Kunpeng Cui ◽  
Jingyi Guo ◽  
Alan T. Zehnder ◽  
Jian Ping Gong ◽  
...  
Keyword(s):  
Constitutive Modeling ◽  
Bond Breaking ◽  
Kinetics Of

Photo-induced bond breaking in the ring: anab initiomolecular-dynamics simulation

1998 ◽  
Vol 10 (11) ◽  
pp. L177-L182 ◽  
Author(s):  
Fuyuki Shimojo ◽  
Kozo Hoshino ◽  
Y Zempo
Keyword(s):  
Dynamics Simulation ◽  
Bond Breaking

H-Bond Breaking in High-Pressure Urea

2009 ◽  
Vol 113 (35) ◽  
pp. 15761-15767 ◽  
Author(s):  
Anna Olejniczak ◽  
Kinga Ostrowska ◽  
Andrzej Katrusiak
Keyword(s):  
High Pressure ◽  
Bond Breaking

Berechnung kinetischer Isotopeneffekte für die Reaktion von Methyljodid mit Cyanid-Ion

1966 ◽  
Vol 21 (9) ◽  
pp. 1377-1384
Author(s):  
A. V. Willi
Keyword(s):  
Transition State ◽  
Secular Equation ◽  
Isotope Effects ◽  
Force Constants ◽  
Bond Breaking ◽  
Bending Force ◽  
A Value ◽  
Order Of Magnitude ◽  
Deuterium Isotope Effects ◽  
The Difference

Kinetic carbon-13 and deuterium isotope effects are calculated for the SN2 reaction of CH3I with CN-. The normal vibrational frequencies of CH3I, the transition state I · · · CH3 · · · CN, and the corresponding isotope substituted reactants and transition states are evaluated from the force constants by solving the secular equation on an IBM 7094 computer.Values for 7 force constants of the planar CH3 moiety in the transition state (with an sp2 C atom) are obtained by comparison with suitable stable molecules. The stretching force constants related to the bonds being broken or newly formed (fCC, fCC and the interaction between these two stretches, /12) are chosen in such a way that either a zero or imaginary value for νʟ≠ will result. Agreement between calculated and experimental methyl-C13 isotope effects (k12/ k13) can be obtained only in sample calculations with sufficiently large values of f12 which lead to imaginary νʟ≠ values. Furthermore, the difference between fCI and fCC must be small (in the order of 1 mdyn/Å). The bending force constants, fHCI and fHCC, exert relatively little influence on k12/k13. They are important for the D isotope effect, however. As soon as experimental data on kH/kD are available it will be possible to derive a value for fHCC in the transition state if fHCI is kept constant at 0.205 mdynA, and if fCI, fCC and f12 are held in a reasonable order of magnitude. There is no agreement between experimental and calculated cyanide-C13 isotope effects. Possible explanations are discussed. — Since fCI and fCC cannot differ much it must be concluded that the transition state is relatively “symmetric”, with approximately equal amounts of bond making and bond breaking.

Constitutive modeling of strain-dependent bond breaking and healing kinetics of chemical polyampholyte (PA) gel

Soft Matter ◽  
2021 ◽  
Vol 17 (15) ◽  
pp. 4161-4169
Author(s):  
Sairam Pamulaparthi Venkata ◽  
Kunpeng Cui ◽  
Jingyi Guo ◽  
Alan T. Zehnder ◽  
Jian Ping Gong ◽  
...  
Keyword(s):  
Constitutive Model ◽  
Uniaxial Tension ◽  
Constitutive Modeling ◽  
Finite Strain ◽  
Bond Breaking ◽  
Nonlinear Viscoelastic ◽  
Viscoelastic Constitutive Model ◽  
Kinetics Of ◽  
Strain Dependent

A finite strain nonlinear viscoelastic constitutive model is used to study the uniaxial tension behaviour of a chemical polyampholyte (PA) gel.

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