Proton transfer between water molecules: a theoretical study of solvent effects using the continuum and the discrete-continuum models

1993 ◽  
Vol 97 (42) ◽  
pp. 11087-11091 ◽  
Author(s):  
Francisco R. Tortonda ◽  
Juan Luis Pascual-Ahuir ◽  
Estanislao Silla ◽  
Inaki Tunon
Keyword(s):  
Proton Transfer ◽  
Solvent Effects ◽  
Theoretical Study ◽  
Continuum Models ◽  
Water Molecules ◽  
The Continuum

Thermodynamics of Flowing Systems: with Internal Microstructure

1994 ◽  
Author(s):  
Antony N. Beris ◽  
Brian J. Edwards
Keyword(s):  
Free Energy ◽  
Theoretical Study ◽  
Flow Behavior ◽  
Irreversible Thermodynamics ◽  
Hamiltonian Mechanics ◽  
Complex Interplay ◽  
Microscopic Models ◽  
Flow Phenomena ◽  
The Subject ◽  
The Continuum

This much-needed monograph presents a systematic, step-by-step approach to the continuum modeling of flow phenomena exhibited within materials endowed with a complex internal microstructure, such as polymers and liquid crystals. By combining the principles of Hamiltonian mechanics with those of irreversible thermodynamics, Antony N. Beris and Brian J. Edwards, renowned authorities on the subject, expertly describe the complex interplay between conservative and dissipative processes. Throughout the book, the authors emphasize the evaluation of the free energy--largely based on ideas from statistical mechanics--and how to fit the values of the phenomenological parameters against those of microscopic models. With Thermodynamics of Flowing Systems in hand, mathematicians, engineers, and physicists involved with the theoretical study of flow behavior in structurally complex media now have a superb, self-contained theoretical framework on which to base their modeling efforts.

Defects controlled by acid-modulators and water molecules enabled UiO-67 for exceptional toluene uptakes: An experimental and theoretical study

2021 ◽  
pp. 131573
Author(s):  
Xiaodong Zhang ◽  
Xiaoyu Shi ◽  
Qiangyu Zhao ◽  
Yintao Li ◽  
Jinfeng Wang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Water Molecules

Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields

1994 ◽  
Vol 305 ◽  
pp. 89-99 ◽  
Author(s):  
M.C. Caputo ◽  
M.B. Ferraro ◽  
P. Lazzeretti ◽  
M. Malagoli ◽  
R. Zanasi
Keyword(s):  
Magnetic Properties ◽  
Magnetic Fields ◽  
Theoretical Study ◽  
Water Molecules

Theoretical study of solvent effects on the decomposition of formic acid over a Co(111) surface

2017 ◽  
Vol 42 (39) ◽  
pp. 24726-24736 ◽  
Author(s):  
Xinbao Li ◽  
Yingying Zhu ◽  
Geng Chen ◽  
Guohua Yang ◽  
Zan Wu ◽  
...  
Keyword(s):  
Formic Acid ◽  
Solvent Effects ◽  
Theoretical Study
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