Experimental and Theoretical Investigation of the Effect of Lubricant Structure on the Bonding Kinetics of Perfluoroalkylpolyethers on CHxAmorphous Hydrogenated Carbon

2000 ◽  
Vol 12 (7) ◽  
pp. 2039-2049 ◽  
Author(s):  
R. J. Waltman
Keyword(s):  
Theoretical Investigation ◽  
Kinetics Of ◽  
Bonding Kinetics

Atmospheric degradation pathways and kinetics of 2,2-difluoroethanol (CHF2CH2OH) with Cl atom: A theoretical investigation

2019 ◽  
Vol 716 ◽  
pp. 35-41 ◽  
Author(s):  
Nand Kishor Gour ◽  
Nandini Priyam Rajkumari ◽  
Ramesh Chandra Deka ◽  
Subrata Paul ◽  
Ajanta Deka
Keyword(s):  
Theoretical Investigation ◽  
Degradation Pathways ◽  
Atmospheric Degradation ◽  
Kinetics Of ◽  
Cl Atom

Theoretical investigation on the mechanism and kinetics of the ring-opening polymerization of ε-caprolactone initiated by tin(II) alkoxides

2013 ◽  
Vol 19 (12) ◽  
pp. 5377-5385 ◽  
Author(s):  
Chanchai Sattayanon ◽  
Nawee Kungwan ◽  
Winita Punyodom ◽  
Puttinan Meepowpan ◽  
Siriporn Jungsuttiwong
Keyword(s):  
Theoretical Investigation ◽  
Ring Opening ◽  
Ring Opening Polymerization ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Electronic structure-based rate rules for Ḣ ipso addition–elimination reactions on mono-aromatic hydrocarbons with single and double OH/CH3/OCH3/CHO/C2H5 substituents: a systematic theoretical investigation

2020 ◽  
Vol 22 (36) ◽  
pp. 20368-20387
Author(s):  
Luna Pratali Maffei ◽  
Tiziano Faravelli ◽  
Carlo Cavallotti ◽  
Matteo Pelucchi
Keyword(s):  
Electronic Structure ◽  
Theoretical Investigation ◽  
Aromatic Hydrocarbons ◽  
Combustion Kinetics ◽  
Surrogate Fuels ◽  
Elimination Reactions ◽  
Kinetics Of

Systematic theoretical investigation of ipso substitution by H on mono-aromatic hydrocarbons (MAHs), bio-oils components relevant to the pyrolysis and combustion kinetics of MAHs for the prediction of PAHs growth and surrogate fuels formulation.

scholarly journals Theoretical investigation of the reaction mechanisms and kinetics of CFCl2CH2O2 and ClO in the atmosphere

RSC Advances ◽  
2020 ◽  
Vol 10 (44) ◽  
pp. 26433-26442
Author(s):  
Yunju Zhang ◽  
Bing He
Keyword(s):  
Theoretical Investigation ◽  
Rate Constants ◽  
Reaction Mechanisms ◽  
Basis Sets ◽  
Thermal Rate Constants ◽  
Product Distributions ◽  
Kinetics Of

The reaction between CFCl2CH2O2 radicals and ClO was studied using the B3LYP and CCSD(T) methods associated with the 6-311++G(d,p) and cc-pVTZ basis sets, and subsequently RRKM-TST theory was used to predict the thermal rate constants and product distributions.

O–Cu(001): I. BINDING THE SIGNATURES OF LEED, STM AND PES IN A BOND-FORMING WAY

2001 ◽  
Vol 08 (03n04) ◽  
pp. 367-402 ◽  
Author(s):  
CHANG Q. SUN
Keyword(s):  
Hydrogen Bond ◽  
Solid Surface ◽  
Kinetics Of Oxidation ◽  
Bond Forming ◽  
Chemisorbed Oxygen ◽  
Valence Electrons ◽  
Specific Oxidation ◽  
Kinetics Of ◽  
Oxidation Surface ◽  
Bonding Kinetics

This work consists of two sequential parts, which review the advances in uncovering the capacity of VLEED, STM and PES in revealing the nature and kinetics of oxidation bonding and its consequences for the behavior of atoms and valence electrons at a surface; and in quantifying the O–Cu(001) bonding kinetics. The first part describes the model in terms of bond making and its effect on the valence DOS and on the surface potential barrier (SPB) for surfaces with chemisorbed oxygen. One can replace the hydrogen in a H 2 O molecule with an arbitrary less electronegative element and extend the M 2 O to a solid surface with Goldschmidt contraction of the bond length, which formulates a specific oxidation surface with identification of atomic valences and their correpondence to the STM and PES signatures. As consequences of bond making, oxygen derives foou additional DOS features in the valence band and above, i.e. O–M bonding (~ -5 eV), oxygen nonbounding lone pairs (~ - 2 eV), holes (≤ EF ), and antibonding metal dipoles (≥ EF ), in addition to the hydrogen-bond-like formation. The evolution of O -1 to O -2 transforms the CuO 2 pairing off-centered pyramid in the c(2× 2)-2 O -1 into the CU 3 O 2 pairing tetrahedron in the [Formula: see text] phase on the Cu(001) surface. The new decoding technique has enabled the model to be justified and hence the capacity of VLEED, PES and STM to be fully uncovered in determining simultaneously the bond geometry, the SPB, the valence DOS, and their interdependence.

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