The impact of carbon surface chemical composition on the adsorption of phenol determined at the real oxic and anoxic conditions

2007 ◽  
Vol 253 (13) ◽  
pp. 5752-5755 ◽  
Author(s):  
Artur P. Terzyk
Keyword(s):  
Chemical Composition ◽  
Carbon Surface ◽  
Surface Chemical ◽  
Anoxic Conditions ◽  
The Real ◽  
Surface Chemical Composition ◽  
The Impact

Carbon surface chemical composition in para-nitrophenol adsorption determined under real oxic and anoxic conditions

2008 ◽  
Vol 320 (1) ◽  
pp. 40-51 ◽  
Author(s):  
Artur P. Terzyk ◽  
Marek Wiśniewski ◽  
Piotr A. Gauden ◽  
Gerhard Rychlicki ◽  
Sylwester Furmaniak
Keyword(s):  
Chemical Composition ◽  
Carbon Surface ◽  
Surface Chemical ◽  
Anoxic Conditions ◽  
Surface Chemical Composition

scholarly journals Intercalation of Lithium into Graphite: Effects of Surface Chemical Composition from First-Principles Simulations

2018 ◽  
Author(s):  
Tuan Anh Pham ◽  
Kyoung E. Kweon ◽  
Amit Samanta ◽  
Mitchell Ong ◽  
Vincenzo Lordi ◽  
...  
Keyword(s):  
Chemical Composition ◽  
Ion Transport ◽  
First Principles ◽  
Lithium Ion ◽  
Ab Initio Molecular Dynamics ◽  
Surface Chemical ◽  
Model Calculations ◽  
Surface Chemical Composition ◽  
Electrode Potentials ◽  
The Impact

Understanding Li<sup>+</sup> transfer at graphite-electrolyte interfaces is key to the development of next-generation lithium ion batteries. In this work, we investigate the Li<sup>+</sup> kinetics at these interfaces and we elucidate key factors that determine the ion transport from first-principles, by coupling ab-initio molecular dynamics simulations with solvation model calculations. We show that surface chemical composition significantly influences the kinetics of ion intercalation from the liquid into the graphite anode. We find that this is partly related to the ion desolvation process, which varies notably for different graphite surfaces. In addition, interfacial polarization is found to play an important role in determining energy barriers for ion transfer. We also discuss the impact of electrode potentials, which is often neglected in conventional first-principles calculations despite being a key factor in device configurations. Our study provides insights into the coupling of electronic and ionic effects of interfacial chemistry on ion transport, which has broad implications in optimizing electrode-electrolyte interfaces for further improvement of ion batteries. <br>

scholarly journals Intercalation of Lithium into Graphite: Effects of Surface Chemical Composition from First-Principles Simulations

2018 ◽  
Author(s):  
Tuan Anh Pham ◽  
Kyoung E. Kweon ◽  
Amit Samanta ◽  
Mitchell Ong ◽  
Vincenzo Lordi ◽  
...  
Keyword(s):  
Chemical Composition ◽  
Ion Transport ◽  
First Principles ◽  
Lithium Ion ◽  
Ab Initio Molecular Dynamics ◽  
Surface Chemical ◽  
Model Calculations ◽  
Surface Chemical Composition ◽  
Electrode Potentials ◽  
The Impact

Understanding Li<sup>+</sup> transfer at graphite-electrolyte interfaces is key to the development of next-generation lithium ion batteries. In this work, we investigate the Li<sup>+</sup> kinetics at these interfaces and we elucidate key factors that determine the ion transport from first-principles, by coupling ab-initio molecular dynamics simulations with solvation model calculations. We show that surface chemical composition significantly influences the kinetics of ion intercalation from the liquid into the graphite anode. We find that this is partly related to the ion desolvation process, which varies notably for different graphite surfaces. In addition, interfacial polarization is found to play an important role in determining energy barriers for ion transfer. We also discuss the impact of electrode potentials, which is often neglected in conventional first-principles calculations despite being a key factor in device configurations. Our study provides insights into the coupling of electronic and ionic effects of interfacial chemistry on ion transport, which has broad implications in optimizing electrode-electrolyte interfaces for further improvement of ion batteries. <br>

scholarly journals Spectra of M Dwarfs - Dimmed by Dust

1998 ◽  
Vol 11 (1) ◽  
pp. 439-440
Author(s):  
T. Tsuji ◽  
K. Ohnaka ◽  
W. Aoki ◽  
H.R.A. Jones
Keyword(s):  
Chemical Composition ◽  
Brown Dwarfs ◽  
Surface Chemical ◽  
Basic Information ◽  
M Dwarfs ◽  
Surface Chemical Composition ◽  
Molecular Lines ◽  
Low Mass

Spectra of M dwarfs are rich in atomic and molecular lines. These spectra provide such basic information as Teff (or radius), log g (or mass), surface chemical composition, and something more (e.g. activity) if properly interpreted. It is recognized, however, that spectra of M dwarfs are already dimmed by the dust formed in their photospheres (Tsuji et al. 1996a) and this effect, which has been overlooked until recently, should be taken into account in any interpretation and analysis of the spectra of very low mass objects (VLMOs) including late M dwarfs and brown dwarfs.

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