Nucleus-size pinning for determination of nucleation free-energy barriers and nucleus geometry

2018 ◽  
Vol 148 (18) ◽  
pp. 184104 ◽  
Author(s):  
Abhishek K. Sharma ◽  
Fernando A. Escobedo
Keyword(s):  
Free Energy ◽  
Nucleus Size ◽  
Energy Barriers

scholarly journals Determination of Free Energy Barriers to Initial Fusion of Vesicles

2009 ◽  
Vol 96 (3) ◽  
pp. 357a
Author(s):  
Dina T. Mirijanian ◽  
Mark J. Stevens
Keyword(s):  
Free Energy ◽  
Energy Barriers

Atropisomerism of 2,2'-Binaphthalenes

2000 ◽  
Vol 53 (12) ◽  
pp. 925 ◽  
Author(s):  
Robert W. Baker ◽  
Zinka Brkic ◽  
Melvyn V. Sargent ◽  
Brian W. Skelton ◽  
Allan H. White
Keyword(s):  
Free Energy ◽  
Crystal Structures ◽  
Internal Rotation ◽  
Energy Barriers ◽  
X Ray ◽  
The Absolute ◽  
Barriers To Internal Rotation

The synthesis of diastereo-enriched substituted (4S)-4-isopropyl-2-(2,2′-binaphthalen-1-yl)-4,5-dihydrooxazoles from substituted 2-naphthalenylmagnesium bromides and (4S)-4-isopropyl-2-(2-methoxynaphthalen-1-yl)-4,5-dihydrooxazole (4) and (4S)-4-isopropyl-2-(2,3-dimethoxynaphthalen-1-yl)-4,5-dihydrooxazole (5) is described. The product oxazolines were converted into a number of derivatives and the free energy barriers to internal rotation of several of these derivatives were determined. The determination of the X-ray crystal structures and the c.d. spectra of (S,1S)-N-[2-hydroxy-1-(isopropyl)ethyl]-3-methoxy-1′,N-dimethyl-2,2′-binaphthalene-1-carboxamide (22) and (R,4S)-4-isopropyl-3-methyl-2-(1′,2′,4′-trimethyl-2,2′-binaphthalen-1-yl)-4,5-dihydrooxazolium iodide (38) allowed the assignment of the absolute configurations of all the synthetic 2,2′-binaphthalenes by comparison of their c.d. spectra with those of compounds (22) and (38).

Calculation of the free energy barriers in the oligomerisation of Ab

10.2741/3104 ◽  
2008 ◽  
Vol Volume (13) ◽  
pp. 5614 ◽  
Author(s):  
Mookyung Cheon
Keyword(s):  
Free Energy ◽  
Energy Barriers

scholarly journals On factors affecting surface free energy of carbon black for reinforcing rubber

2020 ◽  
Vol 9 (1) ◽  
pp. 170-181 ◽  
Author(s):  
Shangyong Zhang ◽  
Ruipeng Zhong ◽  
Ruoyu Hong ◽  
David Hui
Keyword(s):  
Free Energy ◽  
Carbon Black ◽  
Surface Free Energy ◽  
Surface Activity ◽  
Gas Flow ◽  
Influential Factors ◽  
Chromatographic Column ◽  
Factors Affecting ◽  
Carrier Gas Flow

AbstractThe surface activity of carbon black (CB) is an important factor affecting the reinforcement of rubber. The quantitative determination of the surface activity (surface free energy) of CB is of great significance. A simplified formula is obtained to determine the free energy of CB surface through theoretical analysis and mathematical derivation. The surface free energy for four kinds of industrial CBs were measured by inverse gas chromatography, and the influential factors were studied. The results showed that the aging time of the chromatographic column plays an important role in accurate measurement of the surface free energy of CB, in comparison with the influences from the inlet pressure and carrier gas flow rate of the chromatographic column filled with CB. Several kinds of industrial CB were treated at high temperature, and the surface free energy of CB had a significant increase. With the increase of surface free energy, the maximum torque was decreased significantly, the elongation at break tended to increase, the heat generation of vulcanizates was increased, and the wear resistance was decreased.

Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers

2012 ◽  
Vol 85 (20) ◽  
Author(s):  
Kenichi Koizumi ◽  
Mauro Boero ◽  
Yasuteru Shigeta ◽  
Atsushi Oshiyama
Keyword(s):  
Free Energy ◽  
Reaction Pathways ◽  
Energy Barriers ◽  
Initial Oxidation

The Equilibrium and the Determination of D00 (H—CN)

1975 ◽  
Vol 53 (16) ◽  
pp. 2365-2370 ◽  
Author(s):  
Don Betowski ◽  
Gervase Mackay ◽  
John Payzant ◽  
Diethard Bohme
Keyword(s):  
Free Energy ◽  
Standard Enthalpy ◽  
Transfer Reaction ◽  
Standard Free Energy ◽  
Proton Transfer Reaction ◽  
Enthalpy Change ◽  
Standard Free Energy Change ◽  
Flowing Afterglow ◽  
Standard Enthalpy Change

The rate constants and equilibrium constant for the proton transfer reaction [Formula: see text] have been measured at 296 ± 2 K using the flowing afterglow technique: kforward = (2.9 ± 0.6) × 10−9 cm3molecule−1s−1, kreverse = (1.8 ± 0.4) × 10−10 cm3 molecule1 s−1, and K = 16 ± 2. The measured value of K corresponds to a standard free energy change, ΔG296°, of −1.6 ± 0.1 kcal mol−1 which provides values for the standard enthalpy change, ΔH298°= −1.0 ± 0.2 kcal mol−1, the bond dissociation energy, D00(H—CN) = 124 ± 2 kcal mol−1, and the proton affinity, p.a.(CN−) = 350 ± 1 kcal mol−1.

Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling

2014 ◽  
Vol 16 (45) ◽  
pp. 24913-24919 ◽  
Author(s):  
M. A. Gonzalez ◽  
E. Sanz ◽  
C. McBride ◽  
J. L. F. Abascal ◽  
C. Vega ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Umbrella Sampling ◽  
Energy Barriers ◽  
Hybrid Monte Carlo
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