Transition path time distribution and the transition path free energy barrier

2016 ◽  
Vol 18 (41) ◽  
pp. 28872-28882 ◽  
Author(s):  
Eli Pollak
Keyword(s):  
Free Energy ◽  
Energy Barrier ◽  
Time Distribution ◽  
Energy Of Activation ◽  
Free Energy Barrier ◽  
Energy Profile ◽  
Transition Path ◽  
Free Energy Profile ◽  
Free Energy Of Activation

Free energy profile, showing why the transition path barrier is lower than the free energy of activation.

scholarly journals Correction: Transition path time distribution and the transition path free energy barrier

2018 ◽  
Vol 20 (38) ◽  
pp. 25105-25105
Author(s):  
Eli Pollak
Keyword(s):  
Free Energy ◽  
Energy Barrier ◽  
Time Distribution ◽  
Chem Phys ◽  
Free Energy Barrier ◽  
Transition Path ◽  
Phys Chem Chem Phys

Correction for ‘Transition path time distribution and the transition path free energy barrier’ by Eli Pollak et al., Phys. Chem. Chem. Phys., 2016, 18, 28872–28882.

The dielectric properties of 1,1-dichlorocyclohexane in a supercooled region

1970 ◽  
Vol 48 (19) ◽  
pp. 2983-2987 ◽  
Author(s):  
R. K. Chan ◽  
W. L. Clayton
Keyword(s):  
Free Energy ◽  
Dielectric Relaxation ◽  
Energy Barrier ◽  
Nucleation Theory ◽  
Energy Of Activation ◽  
Free Energy Barrier ◽  
Kcal Mole ◽  
Spontaneous Crystallization ◽  
Crystal Nucleus ◽  
Free Energy Of Activation

From dielectric constant measurements of supercooled 1,1-dichlorocyclohexane in the anomalous dispersion region, the free energy, entropy, and enthalpy of activation for dielectric relaxation are found to be 4.05 kcal mole−1, 123 cal °K−1 mole−1, and 22.3 kcal mole−1, respectively, at −125 °C. The calculated maximum free energy barrier of crystal nucleus formation based on simple nucleation theory is 3.64 kcal mole−1. In view of the qualitative agreement between the experimental free energy of activation of dielectric relaxation and the calculated free energy of activation of nucleation, it is reasonable to conclude that the processes of molecular orientation and of crystal nucleus growth are similar. A calculation of the free energy barrier vs. crystal nucleus size diagram also predicts spontaneous crystallization when the radius of crystal nuclei exceeds 12.8 Å.

Viscosity of Dimethyl Sulfoxide + 1,4 Dimethylbenzene System

2008 ◽  
Vol 59 (1) ◽  
pp. 45-48
Author(s):  
Oana Ciocirlan ◽  
Olga Iulian
Keyword(s):  
Free Energy ◽  
Dimethyl Sulfoxide ◽  
Atmospheric Pressure ◽  
Entire Range ◽  
Polynomial Equation ◽  
Energy Of Activation ◽  
Excess Gibbs Free Energy ◽  
Experimental Measurements ◽  
Gibbs Energy Of Activation ◽  
Free Energy Of Activation

This paper reports the viscosities measurements for the binary system dimethyl sulfoxide + 1,4-dimethylbenzene over the entire range of mole fraction at 298.15, 303.15, 313.15 and 323.15 K and atmospheric pressure. The experimental viscosities were correlated with the equations of Grunberg-Nissan, Katti-Chaudhri, Hind, Soliman and McAllister; the adjustable binary parameters have been obtained. The excess Gibbs energy of activation of viscous flow (G*E) has been calculated from the experimental measurements and the results were fitted to Redlich-Kister polynomial equation. The obtained negative excess Gibbs free energy of activation and negative Grunberg-Nissan interaction parameter are discussed in structural and interactional terms.

DFT study on the hydrolysis of metsulfuron-methyl: A sulfonylurea herbicide

2018 ◽  
Vol 17 (08) ◽  
pp. 1850050 ◽  
Author(s):  
Qiuhan Luo ◽  
Gang Li ◽  
Junping Xiao ◽  
Chunhui Yin ◽  
Yahui He ◽  
...  
Keyword(s):  
Free Energy ◽  
Water Molecule ◽  
Carbonyl Group ◽  
Energy Barrier ◽  
Density Functional ◽  
Free Energy Barrier ◽  
Functional Theory ◽  
Metsulfuron Methyl ◽  
Catalytic Role ◽  
Hydrolysis Of

Sulfonylureas are an important group of herbicides widely used for a range of weeds and grasses control particularly in cereals. However, some of them tend to persist for years in environments. Hydrolysis is the primary pathway for their degradation. To understand the hydrolysis behavior of sulfonylurea herbicides, the hydrolysis mechanism of metsulfuron-methyl, a typical sulfonylurea, was investigated using density functional theory (DFT) at the B3LYP/6-31[Formula: see text]G(d,p) level. The hydrolysis of metsulfuron-methyl resembles nucleophilic substitution by a water molecule attacking the carbonyl group from aryl side (pathway a) or from heterocycle side (pathway b). In the direct hydrolysis, the carbonyl group is directly attacked by one water molecule to form benzene sulfonamide or heterocyclic amine; the free energy barrier is about 52–58[Formula: see text]kcal[Formula: see text]mol[Formula: see text]. In the autocatalytic hydrolysis, with the second water molecule acting as a catalyst, the free energy barrier, which is about 43–45[Formula: see text]kcal[Formula: see text]mol[Formula: see text], is remarkably reduced by about 11[Formula: see text]kcal[Formula: see text]mol[Formula: see text]. It is obvious that water molecules play a significant catalytic role during the hydrolysis of sulfonylureas.

Free energy profile analysis to identify factors activating the aggregation-induced emission of a cyanostilbene derivative

2021 ◽  
Author(s):  
Norifumi Yamamoto
Keyword(s):  
Free Energy ◽  
Profile Analysis ◽  
Energy Profile ◽  
Contributing Factors ◽  
Free Energy Profile ◽  
Aggregation Induced Emission ◽  
Energy Profiles ◽  
Free Energy Profiles

The contributing factors that cause the aggregation-induced emission (AIE) are determined by identifying characteristic differences in the free energy profiles of the AIE processes of the AIE-active E-form of CN-MBE and the inactive Z-form.

scholarly journals Nonequilibrium study of the intrinsic free-energy profile across a liquid-vapour interface

2016 ◽  
Vol 144 (4) ◽  
pp. 044703 ◽  
Author(s):  
Carlos Braga ◽  
Jordan Muscatello ◽  
Gabriel Lau ◽  
Erich A. Müller ◽  
George Jackson
Keyword(s):  
Free Energy ◽  
Energy Profile ◽  
Free Energy Profile
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