Mechanical and thermal properties of carbon nanotubes and boron nitride nanotubes for fuel cells and hydrogen storage applications: A comparative review of molecular dynamics studies

Helical confinement effects on hydrogen storage in double-walled carbon nanotubes

(2022) Bin-Hao Chen   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

A molecular dynamics study on the mechanical properties of defective CNT/epoxy nanocomposites using static and dynamic deformation approaches

(2022) Sina Afsharhashemkhani et al.   INTERNATIONAL POLYMER PROCESSING

Analyzing the effect of chirality and defects on mechanical properties of carbon nanotube reinforced polycarbonate composites using molecular dynamics

(2022) Nikshunj Sharma et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

High thermoelectric and mechanical performance in the n-type polycrystalline SnSe incorporated with multi-walled carbon nanotubes

(2022) Xin-Yu Mao et al.   JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY

Enhancement of hydrogen storage properties of Li12+xMg3-xSi4-ySny (x=y=0.48) phase by modification with LixZnO/La2O3-CNT composites

(2021) V. Pavlyuk et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Self-Standing Film Assembled using SnS–Sn/Multiwalled Carbon Nanotubes Encapsulated Carbon Fibers: A Potential Large-Scale Production Material for Ultra-stable Sodium-Ion Battery Anodes

(2021) Yu Sun et al.   ACS Applied Materials & Interfaces

Constructing n-type Ag2Se/CNTs composites toward synergistically enhanced thermoelectric and mechanical performance

(2021) Hengyang Wang et al.   ACTA MATERIALIA

Activating MoS 2 Nanoflakes via Sulfur Defect Engineering Wrapped on CNTs for Stable and Efficient Li‐O 2 Batteries

(2021) Deyuan Li et al.   ADVANCED FUNCTIONAL MATERIALS

Molecular dynamics simulation on thermal enhancement for carbon nano tubes (CNTs) based phase change materials (PCMs)

(2021) Yanping Du et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

Evaluation of the thermal conductivity coefficient of the strained concentric multi-walled carbon and boron-nitride nanotubes: A molecular dynamics investigation

(2021) Hossein Ghaderi et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Boron Nitride Nanotube-Based Separator for High-Performance Lithium-Sulfur Batteries

(2021) Hong-Sik Kim et al.   Nanomaterials

A theoretical first principles computational investigation into the potential of aluminum-doped boron nitride nanotubes for hydrogen storage

(2020) Mehdi Noura et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Pt nanowire/Ti3C2Tx-CNT hybrids catalysts for the high performance oxygen reduction reaction for high temperature PEMFC

(2020) Ranran Wang et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Transversely isotropic elastic properties of multi-walled boron nitride nanotubes under a thermal environment

(2020) VIJAY CHOYAL et al.   NANOTECHNOLOGY

Effect of Stone–Wales defects on the mechanical behavior of boron nitride nanotubes

(2020) Vijay Choyal et al.   ACTA MECHANICA

A hybrid Pt/NbO/CNTs catalyst with high activity and durability for oxygen reduction reaction in PEMFC

(2020) Reza Alipour MoghadamEsfahani et al.   RENEWABLE ENERGY

Thermal transport properties enhancement of paraffin via encapsulation into boron nitride nanotube: a molecular dynamics study

(2020) Nastaran Barhemmati-Rajab et al.   MRS Communications

Thermal transport characteristics of supported carbon nanotube: Molecular dynamics simulation and theoretical analysis

(2020) Yufeng Zhang et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

Quantum confinement and torsional responses of single-wall carbon nanotubes filled with hydrogen molecules

(2020) Bin-Hao Chen et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Research on power factor of BNNT/Bi2Te3 and BCNNT/Bi2Te3 nanocomposite films

(2020) Ling Li et al.   JOURNAL OF NANOPARTICLE RESEARCH

Machine Learning-Assisted High-Throughput Molecular Dynamics Simulation of High-Mechanical Performance Carbon Nanotube Structure

(2020) Yi Xiang et al.   Nanomaterials

Multi-walled carbon nanotubes decorated by platinum catalyst for high temperature PEM fuel cell

(2019) Yılser Devrim et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Effect of point defects and low-density carbon-doped on mechanical properties of BNNTs: A molecular dynamics study

(2019) A.R. Albooyeh et al.   MATERIALS CHEMISTRY AND PHYSICS

A simulation of hydrogen adsorption/desorption in metal-functionalized BN nanotube

(2019) Michael Rivera Mananghaya   MATERIALS CHEMISTRY AND PHYSICS

Transversely isotropic thermal properties of carbon nanotubes containing vacancies

(2018) R. Kothari et al.   ACTA MECHANICA

Nanomechanics and modelling of hydrogen stored carbon nanotubes under compression for PEM fuel cell applications

(2018) V. Vijayaraghavan et al.   COMPUTATIONAL MATERIALS SCIENCE

Hydrogen saturation limit of Ti-doped BN nanotube with B-N defects: An insight from DFT calculations

(2018) Michael Rivera Mananghaya   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Defective boron nitride nanotubes: mechanical properties, electronic structures and failure behaviors

(2018) Huan Wang et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Tensile loading characteristics of hydrogen stored carbon nanotubes in PEM fuel cell operating conditions using molecular dynamics simulation

(2018) V. Vijayaraghavan et al.   MOLECULAR SIMULATION

Preparation of an octahedral PtNi/CNT catalyst and its application in high durability PEMFC cathodes

(2018) Jue Wang et al.   RSC Advances

Effect of atom vacancies on elastic and electronic properties of transversely isotropic boron nitride nanotubes: A comprehensive computational study

(2018) Vijay Choyal et al.   COMPUTATIONAL MATERIALS SCIENCE

Mechanical and thermal properties of the coaxial carbon nanotube@boron nitride nanotube composite

(2018) Tiantian He et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Length-scale and strain rate-dependent mechanism of defect formation and fracture in carbon nanotubes under tensile loading

(2017) Brahmanandam Javvaji et al.   JOURNAL OF NANOPARTICLE RESEARCH

Modelling boron nitride nano-structures as catalysts in fuel cells

(2017) F. J. Owens   MOLECULAR SIMULATION

Improved tensile and buckling behavior of defected carbon nanotubes utilizing boron nitride coating – A molecular dynamic study

(2017) H. Badjian et al.   PHYSICA B-CONDENSED MATTER

A comparison between the mechanical and thermal properties of single-walled carbon nanotubes and boron nitride nanotubes

(2017) Ting Li et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Potential of Si-doped boron nitride nanotubes as a highly active and metal-free electrocatalyst for oxygen reduction reaction: A DFT study

(2017) Mehdi D. Esrafili et al.   SYNTHETIC METALS

Mechanical properties of single-walled carbon nanotubes: a comprehensive molecular dynamics study

(2017) Hessam Yazdani et al.   Materials Research Express

Electrochemical hydrogen storage in EPD made porous Ni-CNT electrode

(2016) M. Mohammadi et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Effects of Different Hydrogenation Regimes on Mechanical Properties of h-BN: A Reactive Force Field Study

(2016) Rajesh Kumar et al.   Journal of Physical Chemistry C

Mechanical properties of hybrid boron nitride–carbon nanotubes

(2016) Jin Zhang et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Molecular dynamics simulation studies of mechanical properties of different carbon nanotube systems

(2016) Z. K. J. Kok et al.   MOLECULAR SIMULATION

Atomistic modeling of BN nanofillers for mechanical and thermal properties: a review

(2016) Rajesh Kumar et al.   Nanoscale

Significant decrease in thermal conductivity of multi-walled carbon nanotube induced by inter-wall van der Waals interactions

(2016) Xue Zhang et al.   PHYSICS LETTERS A

Tensile Characterization of Single-Walled Carbon Nanotubes with Helical Structural Defects

(2016) Young I. Jhon et al.   Scientific Reports

Thermomechanical buckling of boron nitride nanotubes using molecular dynamics

(2016) Anirban Chandra et al.   Materials Research Express

Toughness of carbon nanotubes conforms to classic fracture mechanics

(2016) Lin Yang et al.   Science Advances

Covalent Functionalization of Boron Nitride Nanotubes via Reduction Chemistry

(2015) Homin Shin et al.   ACS Nano

Torsional behavior of single-walled carbon nanotubes

(2015) Q.W. Zhang et al.   CARBON

Torsional failure of water-filled carbon nanotubes

(2015) Hongfei Ye et al.   INTERNATIONAL JOURNAL OF DAMAGE MECHANICS

Hydrogen storage in heat welded random CNT network structures

(2015) Zeynel Ozturk et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Suppressed thermal conductivity of ultrathin carbon nanotube(2, 1) upon hydrogenation

(2015) Tingting Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Study on the Effect of Temperature on the Tensile Properties of Single-Walled Carbon Nanotubes with a Ni-Coating

(2015) Fulong Zhu et al.   Journal of Nanomaterials

Molecular dynamics analysis on tensile properties of carbon nanotubes with different cracks

(2015) X. Ou et al.   MOLECULAR SIMULATION

Composition-dependent buckling behaviour of hybrid boron nitride–carbon nanotubes

(2015) Jin Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Enhancement of heat conduction in carbon nanotubes filled with fullerene molecules

(2015) Liu Cui et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Atomistic simulations on the influence of diameter, number of walls, interlayer distance and temperature on the mechanical properties of BNNTs

(2015) A. Fereidoon et al.   SUPERLATTICES AND MICROSTRUCTURES

Si-embedded boron-nitride nanotubes as an efficient and metal-free catalyst for NO oxidation

(2015) Mehdi D. Esrafili et al.   SUPERLATTICES AND MICROSTRUCTURES

Torsional properties of hexagonal boron nitride nanotubes, carbon nanotubes and their hybrid structures: A molecular dynamics study

(2015) Qi-lin Xiong et al.   AIP Advances

A novel method for studying the buckling of nanotubes considering geometrical imperfections

(2014) N. M. Anoop Krishnan et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Buckling of ZnS-filled single-walled carbon nanotubes – The influence of aspect ratio

(2014) André O. Monteiro et al.   CARBON

Torsional buckling behavior of boron-nitride nanotubes using molecular dynamics simulations

(2014) S. Ajori et al.   CURRENT APPLIED PHYSICS

Al-decorated carbon nanotube as the molecular hydrogen storage medium

(2014) S. Seenithurai et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Defect induced plasticity and failure mechanism of boron nitride nanotubes under tension

(2014) N. M. Anoop Krishnan et al.   JOURNAL OF APPLIED PHYSICS

Chirality dependent elastic properties of single-walled boron nitride nanotubes under uniaxial and torsional loading

(2014) N. M. Anoop Krishnan et al.   JOURNAL OF APPLIED PHYSICS

Young’s modulus prediction of hexagonal nanosheets and nanotubes based on dimensional analysis and atomistic simulations

(2014) Minh-Quy Le   MECCANICA

Effect of Chiral Angle on Tensile Behavior Modeling of Single-Walled Carbon Nanotubes

(2014) A. Haghbin et al.   MECHANICS OF ADVANCED MATERIALS AND STRUCTURES

Effect of the Stone–Wales (SW) defect on the response of BNNT to axial tension and compression: a quantum chemical study

(2014) Hossein Roohi et al.   STRUCTURAL CHEMISTRY

CONTINUUM SHELL MODEL FOR BUCKLING OF ARMCHAIR CARBON NANOTUBES UNDER COMPRESSION OR TORSION

(2014) A. N. ROY CHOWDHURY et al.   International Journal of Applied Mechanics

An integrated computational approach for determining the elastic properties of boron nitride nanotubes

(2014) V. Vijayaraghavan et al.   International Journal of Mechanics and Materials in Design

Torsional Characteristics of SingleWalled Carbon Nanotube with Water Interactions by Using Molecular Dynamics Simulation

(2014) V. Vijayaraghavan et al.   Nano-Micro Letters

Molecular dynamics simulations of the failure behaviors of closed carbon nanotubes fully filled with C60 fullerenes

(2013) Byeong-Woo Jeong et al.   COMPUTATIONAL MATERIALS SCIENCE

Effect of defects on the local shell buckling and post-buckling behavior of single and multi-walled carbon nanotubes

(2013) Mehdi Eftekhari et al.   COMPUTATIONAL MATERIALS SCIENCE

Nanomechanics of single walled carbon nanotube with water interactions under axial tension by using molecular dynamics simulation

(2013) V. Vijayaraghavan et al.   COMPUTATIONAL MATERIALS SCIENCE

Molecular dynamics simulations of thermal conductivity of carbon nanotubes: Resolving the effects of computational parameters

(2013) Richard N. Salaway et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

Mechanical response of hydrogen-filled single-walled carbon nanotubes under torsion

(2013) Bin-Hao Chen   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Sensitivity of thermal conductivity of carbon nanotubes to defect concentrations and heat-treatment

(2013) Jungkyu Park et al.   JOURNAL OF APPLIED PHYSICS

The effect of a static magnetic field on the hydrogen bonding in water using frictional experiments

(2013) Yongfu Wang et al.   JOURNAL OF MOLECULAR STRUCTURE

Mechanical properties of hybrid graphene and hexagonal boron nitride sheets as revealed by molecular dynamic simulations

(2013) Shijun Zhao et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Giant osmotic energy conversion measured in a single transmembrane boron nitride nanotube

(2013) Alessandro Siria et al.   NATURE

Compressive buckling of open-ended boron nitride nanotubes in hydrogen storage applications

(2013) Salman Ebrahimi-Nejad et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Compressive characteristics of single walled carbon nanotube with water interactions investigated by using molecular dynamics simulation

(2013) C.H. Wong et al.   PHYSICS LETTERS A

Depletion of fossil fuels and anthropogenic climate change—A review

(2012) Mikael Höök et al.   ENERGY POLICY

Effects of structural defects on the compressive buckling of boron nitride nanotubes

(2012) Ali Shokuhfar et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Torsional stability of carbon nanotubes filled with copper atoms

(2012) L Wang et al.   PHYSICA SCRIPTA

The effect of temperature on the compressive buckling of boron nitride nanotubes

(2012) Ali Shokuhfar et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

On the accuracy of shell models for torsional buckling of carbon nanotubes

(2011) Nuno Silvestre   EUROPEAN JOURNAL OF MECHANICS A-SOLIDS

Hydrogen adsorption on Ce/BNNT systems: A DFT study

(2011) Zhi-Wei Zhang et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Deformation behaviors of an armchair boron-nitride nanotube under axial tensile strains

(2011) Ming-Liang Liao et al.   JOURNAL OF APPLIED PHYSICS

Hydrogen Adsorption on Rh, Ni, and Pd Functionalized Single-Walled Boron Nitride Nanotubes

(2011) L. P. Zhang et al.   Journal of Physical Chemistry C

Band gap of carbon nanotubes under combined uniaxial–torsional strain

(2011) Yong Zhang et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Characterization of thermal transport in low-dimensional boron nitride nanostructures

(2011) Cem Sevik et al.   PHYSICAL REVIEW B

Molecular Dynamics Calculations of the Thermal Conductivity of Molecular Liquids, Polymers, and Carbon Nanotubes

(2011) Elena A. Algaer et al.   SOFT MATERIALS

Boron Nitride Nanotubes and Nanosheets

(2010) Dmitri Golberg et al.   ACS Nano

A molecular dynamics investigation of the torsional responses of defective single-walled carbon nanotubes

(2010) Y.Y. Zhang et al.   CARBON

Deformation of gold-filled single-walled carbon nanotubes under axial compression

(2010) S.H. Guo et al.   CARBON

Compressive buckling of carbon nanotubes containing polyethylene molecules

(2010) Q. Wang   CARBON

Synergetic effects of graphene platelets and carbon nanotubes on the mechanical and thermal properties of epoxy composites

(2010) Shin-Yi Yang et al.   CARBON

Torsional buckling of carbon nanotubes based on nonlocal elasticity shell models

(2010) F. Khademolhosseini et al.   COMPUTATIONAL MATERIALS SCIENCE

Effect of defect and C60s density variation on tensile and compressive properties of peapod

(2010) A. Shahabi et al.   COMPUTATIONAL MATERIALS SCIENCE

Torsional Response of C60 Fullerenes Encapsulated Boron−Nitride Nanotubes

(2010) Y. F. Li et al.   Journal of Physical Chemistry C

Molecular dynamics analysis on buckling of defective carbon nanotubes

(2010) D D T K Kulathunga et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Elastic properties of boron-nitride nanotubes through the continuum lattice approach

(2010) Eun-Suok Oh   MATERIALS LETTERS

Effects of temperature and torsion speed on torsional properties of single-walled carbon nanotubes

(2010) A.R. Khoei et al.   Materials Science & Engineering C-Materials for Biological Applications

Molecular dynamics study of effects of nickel coating on torsional behavior of single-walled carbon nanotube

(2010) Hai-Yang Song et al.   PHYSICA B-CONDENSED MATTER

Molecular dynamic investigation of length dependency of single-walled carbon nanotube

(2010) A.R. Ranjbartoreh et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Thermal conductivity and phonon transport in empty and water-filled carbon nanotubes

(2010) John A. Thomas et al.   PHYSICAL REVIEW B

Electronic structures of boron nitride nanotubes subjected to tension, torsion, and flattening: A first-principles DFT study

(2010) Yusuke Kinoshita et al.   PHYSICAL REVIEW B

Thermal conductivity of carbon nanotubes and their polymer nanocomposites: A review

(2010) Zhidong Han et al.   PROGRESS IN POLYMER SCIENCE

A comparative study of Young’s modulus of single-walled carbon nanotube by CPMD, MD and first principle simulations

(2009) Jin-Liang Zang et al.   COMPUTATIONAL MATERIALS SCIENCE

A molecular dynamics study on the impact of defects and functionalization on the Young modulus of boron–nitride nanotubes

(2009) Michael Griebel et al.   COMPUTATIONAL MATERIALS SCIENCE

Highly Active Nitrogen-Doped Carbon Nanotubes for Oxygen Reduction Reaction in Fuel Cell Applications

(2009) Zhu Chen et al.   Journal of Physical Chemistry C

The influence of tube length, radius and chirality on the buckling behavior of single-walled carbon nanotubes filled with copper atoms

(2009) L Wang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Buckling of carbon nanotubes at high temperatures

(2009) Y Y Zhang et al.   NANOTECHNOLOGY

The thermal conductivity and thermal rectification of carbon nanotubes studied using reverse non-equilibrium molecular dynamics simulations

(2009) Mohammad Alaghemandi et al.   NANOTECHNOLOGY

Molecular dynamics studies on the thermal conductivity of single-walled carbon nanotubes

(2009) Zhi-xin Guo et al.   Frontiers of Physics in China

Molecular dynamics simulations of the torsional instability of carbon nanotubes filled with hydrogen or silicon atoms

(2008) Q. Wang et al.   APPLIED PHYSICS LETTERS

Buckling of defective single-walled and double-walled carbon nanotubes under axial compression by molecular dynamics simulation

(2008) Xin Hao et al.   COMPOSITES SCIENCE AND TECHNOLOGY

Mechanical and thermal properties of epoxy nanocomposites reinforced with amino-functionalized multi-walled carbon nanotubes

(2008) Xianhong Chen et al.   MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING