scholarly journals Tuning Intermolecular Interaction Between Lignin and Carbon Nanotubes in Fiber Composites – A Combined Experimental and Ab-Initio Modeling Study

2018 ◽  
Author(s):  
Jan Badorrek ◽  
Michael Walter ◽  
Marie-Pierre Laborie
Keyword(s):  
Carbon Nanotubes ◽  
Ab Initio ◽  
Intermolecular Interaction ◽  
Fiber Composites ◽  
Ab Initio Modeling ◽  
Modeling Study

scholarly journals Composition dependent order-disorder transition in Nd Zr1−O2−0.5 pyrochlores: A combined structural, calorimetric and ab initio modeling study

2017 ◽  
Vol 125 ◽  
pp. 166-176 ◽  
Author(s):  
S. Finkeldei ◽  
Ph. Kegler ◽  
P.M. Kowalski ◽  
C. Schreinemachers ◽  
F. Brandt ◽  
...  
Keyword(s):  
Ab Initio ◽  
Disorder Transition ◽  
Ab Initio Modeling ◽  
Modeling Study

Ab-initio modeling of carbon nanotubes functionalized with pyrrolidine

2013 ◽  
Vol 10 (7-8) ◽  
pp. 1163-1166
Author(s):  
L. M. Almeida ◽  
V. J. B. Torres
Keyword(s):  
Carbon Nanotubes ◽  
Ab Initio ◽  
Ab Initio Modeling

Ab initio modeling study of boron diffusion in silicon

2001 ◽  
Vol 21 (4) ◽  
pp. 496-504 ◽  
Author(s):  
W Windl ◽  
R Stumpf ◽  
X.-Y Liu ◽  
M.P Masquelier
Keyword(s):  
Ab Initio ◽  
Boron Diffusion ◽  
Ab Initio Modeling ◽  
Modeling Study

Trivacancy in silicon: A combined DLTS and ab-initio modeling study

2009 ◽  
Vol 404 (23-24) ◽  
pp. 4565-4567
Author(s):  
V.P. Markevich ◽  
A.R. Peaker ◽  
S.B. Lastovskii ◽  
L.I. Murin ◽  
J. Coutinho ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling ◽  
Modeling Study

Trivacancy in silicon: A combined DLTS and ab-initio modeling study

2009 ◽  
Vol 404 (23-24) ◽  
pp. 4565-4567 ◽  
Author(s):  
V.P. Markevich ◽  
A.R. Peaker ◽  
S.B. Lastovskii ◽  
L.I. Murin ◽  
J. Coutinho ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling ◽  
Modeling Study

scholarly journals Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes

2021 ◽  
Author(s):  
Naiara Leticia Marana ◽  
Yves Noel ◽  
Julio Ricardo Sambrano ◽  
Chiara Ribaldone ◽  
Silvia Casassa
Keyword(s):  
Carbon Nanotubes ◽  
Ab Initio ◽  
General Algorithm ◽  
Ab Initio Modeling

scholarly journals sp2 Carbon Stable Radicals

2021 ◽  
Vol 7 (2) ◽  
pp. 31
Author(s):  
Elena F. Sheka
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Black ◽  
Intermolecular Interaction ◽  
Open Shell ◽  
Size And Shape ◽  
Spatially Extended ◽  
Stable Radicals ◽  
The Stability ◽  
Shungite Carbon ◽  
Technological Products

sp2 Nanocarbons such as fullerenes, carbon nanotubes, and graphene molecules are not only open-shell species, but spatially extended, due to which their chemistry is quite specific. Cogently revealed dependence of the final products composition on size and shape of the carbons in use as well as on the chemical prehistory is accumulated in a particular property—the stabilization of the species’ radical efficiency, thus providing the matter of stable radicals. If the feature is highly restricted and rarely available in ordinary chemistry, in the case of sp2 nanocarbons it is just an ordinary event providing, say, tons-in-mass stable radicals when either producing such widely used technological products as carbon black or dealing with deposits of natural sp2 carbons such as anthracite, shungite carbon, and other. Suggested in the paper is the consideration of stable radicals of sp2 nanocarbons from the standpoint of spin-delocalized topochemistry. Characterized in terms of the total and atomically partitioned number of effectively unpaired electrons as well as of the distribution of the latter over carbon atoms and described by selectively determined barriers of different reactions exhibiting topological essence of intermolecular interaction, sp2 nanocarbons reveal a peculiar topokinetics that lays the foundation of the stability of their radical properties.

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