Three‐Body Quantum Correction to the Free Energy of a Simple Liquid and the Role of Pair and Triplet Potentials in Isotopic Distillation

1971 ◽  
Vol 55 (5) ◽  
pp. 2391-2394 ◽  
Author(s):  
R. D. Present ◽  
Chimin T. Chen
Keyword(s):  
Free Energy ◽  
Quantum Correction ◽  
Simple Liquid ◽  
Three Body

Topography of the Free Energy Landscape on the Claisen-Schmidt Condensation: Solvent and Temperature Effect in the Rate-Controlling Step

2021 ◽  
Author(s):  
Nayara Dantas Coutinho ◽  
Hugo Gontijo Machado ◽  
Valter Henrique Carvalho-Silva ◽  
Wender A. Silva
Keyword(s):  
Free Energy ◽  
Temperature Effect ◽  
Strong Influence ◽  
Aldol Condensation ◽  
Energy Landscape ◽  
Bond Formation ◽  
Free Energy Landscape ◽  
Rate Controlling Step ◽  
Formation Step

Recent studies have assigned hydroxide elimination and C=C bond formation step in base-promoted aldol condensation the role of having a strong influence in the overall rate reaction, in contrast to...

ZERO AND FINITE TEMPERATURE STUDY OF SINGLE FULLERENE CAGES AND CARBON “ONIONS” — GEOMETRY AND SHAPE

1993 ◽  
Vol 07 (29n30) ◽  
pp. 1883-1895 ◽  
Author(s):  
A. MAITI ◽  
C.J. BRABEC ◽  
J. BERNHOLC
Keyword(s):  
Interatomic Potential ◽  
Critical Size ◽  
Tight Binding ◽  
Configurational Entropy ◽  
Electronic Structure Calculations ◽  
Carbon Onions ◽  
Three Body ◽  
Structure Calculations ◽  
Scaling Arguments

Scaling arguments are used to show that above a critical size of several thousand atoms, there is a stability crossover from single to multilayer cages. Conjugate gradient minimization using a classical three-body interatomic potential, as well as tight-binding electronic structure calculations yield ground-state configurations for large fullerene shells that are polyhedral with clearly faceted geometry. The structure, energetics and configurational entropy associated with low-energy defects are calculated and the number of defects estimated as a function of temperature. The role of these thermally generated defects on the shape of large fullerenes is investigated in order to explain the nearly spherical shapes of the newly discovered carbon “onions”.

Fe–N–C Electrocatalysts in the Oxygen and Nitrogen Cycles in Alkaline Media: The Role of Iron Carbide

2021 ◽  
Author(s):  
Tomer Y. Burshtein ◽  
Denial Aias ◽  
Jin Wang ◽  
Matan Sananis ◽  
Eliyahu M. Farber ◽  
...  
Keyword(s):  
Free Energy ◽  
Energy Conversion ◽  
Oxygen Reduction ◽  
Iron Carbide ◽  
Alkaline Media ◽  
Great Promise ◽  
Nitrogen Cycles

Fe–N–C electrocatalysts hold a great promise for Pt-free energy conversion, driving the electrocatalysis of oxygen reduction and evolution, oxidation of nitrogen fuels, and reduction of N2, CO2, and NOx. Nevertheless,...

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