scholarly journals Computational Determination of Binding Structures and Free Energies of Phosphodiesterase-2 with Benzo[1,4]diazepin-2-one Derivatives

2010 ◽  
Vol 114 (48) ◽  
pp. 16020-16028 ◽  
Author(s):  
Bo Yang ◽  
Adel Hamza ◽  
Guangju Chen ◽  
Yan Wang ◽  
Chang-Guo Zhan
Keyword(s):  
Free Energies

scholarly journals Determination of the Free Energies of Mixing of Organic Solutions through a Combined Molecular Dynamics and Bayesian Statistics Approach

2020 ◽  
Vol 60 (3) ◽  
pp. 1424-1431 ◽  
Author(s):  
Shi Li ◽  
Balaji Sesha Sarath Pokuri ◽  
Sean M. Ryno ◽  
Asare Nkansah ◽  
Camron De’Vine ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Bayesian Statistics ◽  
Free Energies ◽  
Organic Solutions

Determination of the standard free energies of formation for tungsten silicides by EMF measurements using lithium silicate liquid electrolyte

2005 ◽  
Vol 391 (1-2) ◽  
pp. 307-312 ◽  
Author(s):  
Hiroyasu Fujiwara ◽  
Yukitomi Ueda ◽  
Alok Awasthi ◽  
Nagaiyar Krishnamurthy ◽  
Sheo Parkash Garg
Keyword(s):  
Liquid Electrolyte ◽  
Lithium Silicate ◽  
Silicate Liquid ◽  
Free Energies ◽  
Emf Measurements ◽  
Tungsten Silicides

scholarly journals Facet-specific interaction between methanol and TiO2 probed by sum-frequency vibrational spectroscopy

2018 ◽  
Vol 115 (17) ◽  
pp. E3888-E3894 ◽  
Author(s):  
Deheng Yang ◽  
Yadong Li ◽  
Xinyi Liu ◽  
Yue Cao ◽  
Yi Gao ◽  
...  
Keyword(s):  
Vibrational Spectroscopy ◽  
Molecular Form ◽  
Specific Interaction ◽  
Fermi Resonance ◽  
Free Energies ◽  
Sum Frequency ◽  
Resonance Coupling ◽  
Bending Modes ◽  
Titanium Dioxides

The facet-specific interaction between molecules and crystalline catalysts, such as titanium dioxides (TiO2), has attracted much attention due to possible facet-dependent reactivity. Using surface-sensitive sum-frequency vibrational spectroscopy, we have studied how methanol interacts with different common facets of crystalline TiO2, including rutile(110), (001), (100), and anatase(101), under ambient temperature and pressure. We found that methanol adsorbs predominantly in the molecular form on all of the four surfaces, while spontaneous dissociation into methoxy occurs preferentially when these surfaces become defective. Extraction of Fermi resonance coupling between stretch and bending modes of the methyl group in analyzing adsorbed methanol spectra allows determination of the methanol adsorption isotherm. The isotherms obtained for the four surfaces are nearly the same, yielding two adsorbed Gibbs free energies associated with two different adsorption configurations singled out by ab initio calculations. They are (i) ∼−20 kJ/mol for methanol with its oxygen attached to a low-coordinated surface titanium, and (ii) ∼−5 kJ/mol for methanol hydrogen-bonded to a surface oxygen and a neighboring methanol molecule. Despite similar adsorption energetics, the Fermi resonance coupling strength for adsorbed methanol appears to depend sensitively on the surface facet and coverage.

Evaluation of Thermodynamic Properties of Cerium in Liquid Cadmium Cathode Within LiCl-KCl Salt System

2016 ◽  
Author(s):  
Dalsung Yoon ◽  
Supathorn Phongikaroon
Keyword(s):  
Thermodynamic Properties ◽  
Gibbs Energy ◽  
Intermetallic Compounds ◽  
Linear Trend ◽  
Open Circuit ◽  
Salt System ◽  
Free Energies ◽  
Enthalpy And Entropy ◽  
Molten Salt System

Thermodynamic properties of Ce-Cd intermetallic compound were investigated in LiCl-KCl-CeCl3-CdCl2 molten salt system at various temperatures. Six Ce-Cd intermetallic compounds, CeCd, CeCd2, CeCd3, Ce13Cd58, CeCd6, and CeCd11 could be observed via cyclic voltammetry (CV) and the relative Gibbs free energies for the intermetallic formations were estimated by the analysis of the anodic peaks in the CV experiments. Furthermore, an open circuit chronopotentiometry which is known as a suitable method for measuring thermodynamic values of intermetallic compounds were performed. The linear trends of the relative Gibbs free energies were found by using potential difference from CV and CP methods. It can be noted that CV method can be easy and fast tool to estimate relative Gibbs energy for intermetallic compounds of Cd-Ms (metals). For the determination of standard Gibbs free energy, enthalpy, and entropy for the intermetallic formation, CP results were used. The linear trend of the Gibbs energy were obtained against temperature changing from 698 K to 823 K. From the linear relationship, the enthalpy and entropy of the formation were calculated.

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