Use of carbon nanotubes in polymer membranes for wastewater purification: An ab initio theoretical study

Application of Nanotechnology in Membranes for Water Treatment ◽

10.1201/9781315179070-12 ◽

2017 ◽

pp. 237-254

Author(s):

Giorgio De Luca ◽

Federica Bisignano

Keyword(s):

Carbon Nanotubes ◽

Ab Initio ◽

Theoretical Study ◽

Polymer Membranes ◽

Wastewater Purification

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Why boron nitride nanotubes are preferable to carbon nanotubes for hydrogen storage?An ab initio theoretical study

Catalysis Today ◽

10.1016/j.cattod.2006.09.023 ◽

2007 ◽

Vol 120 (3-4) ◽

pp. 341-345 ◽

Cited By ~ 96

Author(s):

Giannis Mpourmpakis ◽

George E. Froudakis

Keyword(s):

Carbon Nanotubes ◽

Boron Nitride ◽

Hydrogen Storage ◽

Ab Initio ◽

Theoretical Study ◽

Boron Nitride Nanotubes

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Theoretical study of the dissociation reaction HFCO→HF+CO: New ab initio potential function and classical trajectory analysis

The Journal of Chemical Physics ◽

10.1063/1.474279 ◽

1997 ◽

Vol 107 (16) ◽

pp. 6114-6122 ◽

Cited By ~ 34

Author(s):

Takeshi Yamamoto ◽

Shigeki Kato

Keyword(s):

Ab Initio ◽

Potential Function ◽

Trajectory Analysis ◽

Theoretical Study ◽

Classical Trajectory ◽

Dissociation Reaction

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Ab Initio Modeling of the Mechanical Properties of Carbon Nanotubes Using Gaussian

52nd AIAA/ASME/ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference ◽

10.2514/6.2011-1919 ◽

2011 ◽

Cited By ~ 1

Author(s):

Joe Hoffman

Keyword(s):

Mechanical Properties ◽

Carbon Nanotubes ◽

Ab Initio ◽

Ab Initio Modeling

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Molecular simulation on the interaction of Ethinylestradiol (EE2) with polymer membranes in wastewater purification

Molecular Simulation ◽

10.1080/08927022.2018.1426853 ◽

2018 ◽

Vol 44 (8) ◽

pp. 638-647 ◽

Cited By ~ 2

Author(s):

Christian Domilongo Bope ◽

Anjaiah Nalaparaju ◽

Chun Kiat Ng ◽

Yuan Cheng ◽

Lanyuan Lu

Keyword(s):

Molecular Simulation ◽

Polymer Membranes ◽

Wastewater Purification

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Theoretical Study of Ceramic Interfaces Using Ab Initio Pseudopotential Method.

Materia Japan ◽

10.2320/materia.37.569 ◽

1998 ◽

Vol 37 (7) ◽

pp. 569-572

Author(s):

Masanori Kohyama

Keyword(s):

Ab Initio ◽

Theoretical Study ◽

Pseudopotential Method ◽

Ceramic Interfaces

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Probing the electronic sensitivity of BN and carbon nanotubes to carbonyl sulfide: A theoretical study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2016.10.074 ◽

2016 ◽

Vol 224 ◽

pp. 757-762 ◽

Cited By ~ 8

Author(s):

Maziar Noei

Keyword(s):

Carbon Nanotubes ◽

Theoretical Study ◽

Carbonyl Sulfide

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Theoretical study of chemisorption of hydrogen atoms on the sidewalls of armchair single-walled carbon nanotubes with Stone–Wales defect

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.08.024 ◽

2012 ◽

Vol 999 ◽

pp. 121-125 ◽

Cited By ~ 11

Author(s):

Ai-Dong Zhang ◽

Dong-Lai Wang ◽

Dong-Yan Hou

Keyword(s):

Carbon Nanotubes ◽

Theoretical Study ◽

Single Walled Carbon Nanotubes ◽

Hydrogen Atoms ◽

Single Walled Carbon ◽

Wales Defect ◽

Walled Carbon Nanotubes

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Ab Initio Study of Topological Defects in Single Walled Carbon Nanotubes and their Effect on Gas Sensing Mechanism

10.1063/1.3587023 ◽

2011 ◽

Author(s):

Aarti Srirangarajan ◽

Mousumi Upadhyay Kahaly ◽

Abdul Manaf Hashim ◽

Vijay K. Arora

Keyword(s):

Carbon Nanotubes ◽

Ab Initio ◽

Gas Sensing ◽

Topological Defects ◽

Single Walled Carbon Nanotubes ◽

Ab Initio Study ◽

Single Walled Carbon ◽

Sensing Mechanism ◽

Walled Carbon Nanotubes

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Structural evolution and atomic diffusion behavior in the Ce70Al10Cu20 melt under compression: A theoretical study using ab-initio molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.4993647 ◽

2017 ◽

Vol 122 (13) ◽

pp. 135106 ◽

Cited By ~ 1

Author(s):

Dongdong Li ◽

Heng Chen ◽

Xiaorui Sun ◽

Bingyan Qu ◽

Rulong Zhou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Theoretical Study ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Atomic Diffusion ◽

Diffusion Behavior ◽

Dynamics Simulations

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Ab initio study of semiconducting carbon nanotubes adsorbed on the Si(100) surface: Diameter- and registration-dependent atomic configurations and electronic properties

Journal of Applied Physics ◽

10.1063/1.2400404 ◽

2006 ◽

Vol 100 (12) ◽

pp. 124304 ◽

Cited By ~ 19

Author(s):

Salvador Barraza-Lopez ◽

Peter M Albrecht ◽

Nichols A. Romero ◽

Karl Hess

Keyword(s):

Carbon Nanotubes ◽

Ab Initio ◽

Electronic Properties ◽

Ab Initio Study ◽

Surface Diameter

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