The first atomistic modelling-aided reproduction of morphologically defective single walled carbon nanohorns

Literature Information

Publication Date 2012-11-28
DOI 10.1039/C2CP43371K
Impact Factor 3.676
Authors

Sylwester Furmaniak, Artur P. Terzyk, Katsumi Kaneko, Piotr A. Gauden, Piotr Kowlaczyk, Tsutomu Itoh


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Abstract

A new modelling-aided approach for the atomistic model of single walled carbon nanohorn (SWNH) creation is presented, based on experimental evidence, on realistic potential of carbon–carbon interactions and on molecular simulations. A new model of SWNHs is next used to predict Ar adsorption properties and to check the molecular fundamentals of the adsorption mechanism. The influence of the apex angle value, nanohorn diameter and nanohorn length on the shapes of isotherms, enthalpy, high resolution αs-plots and adsorption potential distribution curves is checked. Finally the comparison with new experimental Ar adsorption results is shown and the conclusions on the porosity of real SWNH aggregates are given.

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Contents pages

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DOI: 10.1039/AN87803FP037

The analysis of butter

Paper

DOI: 10.1039/AN884090073B

Front cover

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DOI: 10.1039/CS99625FX025

Back matter

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DOI: 10.1039/CS99524BP005

Proceedings of the Society of Public Analysts

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DOI: 10.1039/AN884090073A

Review

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DOI: 10.1039/AN883080109B

Correspondence

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DOI: 10.1039/AN884090151B

Society of Public Analysts

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DOI: 10.1039/AN883080133A

Back matter

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DOI: 10.1039/CS99423BP033

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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