STUDY OF SOLVATION OF MONATOMIC IONSⅡ. THEORETICAL CALCULATION OF GIBBS FREE ENERGY OF SOLVATION IN PROTIC AND DIPOLAR APROTIC SOLVENTS

1986 ◽  
Vol 2 (02) ◽  
pp. 110-118
Author(s):  
Zhang Youmin ◽  
◽  
Zhao Xinsheng
Keyword(s):  
Free Energy ◽  
Theoretical Calculation ◽  
Gibbs Free Energy ◽  
Aprotic Solvents ◽  
Free Energy Of Solvation ◽  
Dipolar Aprotic Solvents

scholarly journals The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster Ion Solvation Data

1998 ◽  
Vol 102 (46) ◽  
pp. 9308-9308 ◽  
Author(s):  
Michael D. Tissandier ◽  
Kenneth A. Cowen ◽  
Wan Yong Feng ◽  
Ellen Gundlach ◽  
Michael H. Cohen ◽  
...  
Keyword(s):  
Free Energy ◽  
Gibbs Free Energy ◽  
Ion Solvation ◽  
Free Energy Of Solvation ◽  
Cluster Ion

A molecular dynamics study of the Gibbs free energy of solvation of fullerene particles in octanol and water

Carbon ◽  
2009 ◽  
Vol 47 (12) ◽  
pp. 2865-2874 ◽  
Author(s):  
Patrick S. Redmill ◽  
Shannon L. Capps ◽  
Peter T. Cummings ◽  
Clare McCabe
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Gibbs Free Energy ◽  
Free Energy Of Solvation

scholarly journals Hybrid QSPR models for the prediction of the free energy of solvation of organic solute/solvent pairs

2019 ◽  
Vol 21 (25) ◽  
pp. 13706-13720 ◽  
Author(s):  
Tohid N. Borhani ◽  
Salvador García-Muñoz ◽  
Carla Vanesa Luciani ◽  
Amparo Galindo ◽  
Claire S. Adjiman
Keyword(s):  
Free Energy ◽  
Gibbs Free Energy ◽  
Quantum Mechanical ◽  
Free Energy Of Solvation ◽  
Organic Solute

QSPR models predict the Gibbs free energy of solvation of organic solute/solvent pairs by combining quantum mechanical and experimental descriptors.

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

2013 ◽  
Vol 15 (32) ◽  
pp. 13578 ◽  
Author(s):  
Matthew J. McGrath ◽  
I-F. Will Kuo ◽  
Brice F. Ngouana W. ◽  
Julius N. Ghogomu ◽  
Christopher J. Mundy ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Simulations ◽  
Gibbs Free Energy ◽  
Continuum Solvation ◽  
Free Energy Of Solvation ◽  
Solvation Models

scholarly journals Theoretical Calculation of Self-Propagating High-Temperature Synthesis (SHS) Preparation of AlB12

2021 ◽  
Author(s):  
Chao Wang ◽  
Xiaoming Cao ◽  
Mengge Dong ◽  
Lu Zhang ◽  
Jianxing Liu ◽  
...  
Keyword(s):  
Free Energy ◽  
High Temperature ◽  
Theoretical Calculation ◽  
Gibbs Free Energy ◽  
Theoretical Calculations ◽  
Adiabatic Temperature ◽  
Raw Material ◽  
Temperature Synthesis ◽  
High Temperature Synthesis ◽  
Calculation Results

Although experimental results of preparing AlB12 by self-propagating high-temperature synthesis using Mg-B2O3-Al2O3 as raw material has been studied, the theoretical calculations for the preparation of AlB12 have not been examined as thoroughly. In this article, for the first time, we report on the study of theoretical calculation and the adiabatic temperature, calculated, and compared with the actual reaction temperature. The Gibbs free energy for each level of reaction is also calculated. The calculation results show that the adiabatic temperature is 2789.5 K, the standard Gibbs free energy of each reaction is less than 0, and the reaction can proceed spontaneously, which is consistent with the results of the experiment. <br>

The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data

1998 ◽  
Vol 102 (40) ◽  
pp. 7787-7794 ◽  
Author(s):  
Michael D. Tissandier ◽  
Kenneth A. Cowen ◽  
Wan Yong Feng ◽  
Ellen Gundlach ◽  
Michael H. Cohen ◽  
...  
Keyword(s):  
Free Energy ◽  
Gibbs Free Energy ◽  
Ion Solvation ◽  
Free Energy Of Solvation ◽  
Cluster Ion

scholarly journals Theoretical Calculation of Self-Propagating High-Temperature Synthesis (SHS) Preparation of AlB12

2021 ◽  
Author(s):  
Chao Wang ◽  
Xiaoming Cao ◽  
Mengge Dong ◽  
Lu Zhang ◽  
Jianxing Liu ◽  
...  
Keyword(s):  
Free Energy ◽  
High Temperature ◽  
Theoretical Calculation ◽  
Gibbs Free Energy ◽  
Theoretical Calculations ◽  
Adiabatic Temperature ◽  
Raw Material ◽  
Temperature Synthesis ◽  
High Temperature Synthesis ◽  
Calculation Results

Although experimental results of preparing AlB12 by self-propagating high-temperature synthesis using Mg-B2O3-Al2O3 as raw material has been studied, the theoretical calculations for the preparation of AlB12 have not been examined as thoroughly. In this article, for the first time, we report on the study of theoretical calculation and the adiabatic temperature, calculated, and compared with the actual reaction temperature. The Gibbs free energy for each level of reaction is also calculated. The calculation results show that the adiabatic temperature is 2789.5 K, the standard Gibbs free energy of each reaction is less than 0, and the reaction can proceed spontaneously, which is consistent with the results of the experiment. <br>

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