Phase transition study of confined water molecules inside carbon nanotubes: Hierarchical multiscale method from molecular dynamics simulation to ab initio calculation

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2012.05.009 ◽

2012 ◽

Vol 38 ◽

pp. 40-49 ◽

Cited By ~ 7

Author(s):

Soheila Javadian ◽

Fariba Taghavi ◽

Faramarz Yari ◽

Seyed Majid Hashemianzadeh

Keyword(s):

Phase Transition ◽

Carbon Nanotubes ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio Calculation ◽

Dynamics Simulation ◽

Water Molecules ◽

Confined Water ◽

Transition Study ◽

Hierarchical Multiscale

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Molecular Dynamics Simulation Study of the Structural Characteristics of Water Molecules Confined in Functionalized Carbon Nanotubes

The Journal of Physical Chemistry B ◽

10.1021/jp064676d ◽

2006 ◽

Vol 110 (51) ◽

pp. 25761-25768 ◽

Cited By ~ 47

Author(s):

Liang-Liang Huang ◽

Lu-Zheng Zhang ◽

Qing Shao ◽

Jun Wang ◽

Ling-Hong Lu ◽

...

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Structural Characteristics ◽

Dynamics Simulation ◽

Water Molecules ◽

Functionalized Carbon Nanotubes

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Study and Investigation of Interaction and Association of Water Molecules in Carbon Nanotubes and Calculation of Their Thermodynamics Properties Using Molecular Dynamics Simulation: A Mathematical Approach

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2012.2259 ◽

2012 ◽

Vol 9 (10) ◽

pp. 1647-1657

Author(s):

Alireza Heidari ◽

Niloofar Heidari ◽

Mohammadali Ghorbani

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Water Molecules ◽

Mathematical Approach ◽

Thermodynamics Properties

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The pressure induced phase transition of confined water from ab initio molecular dynamics simulation

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/16/49/004 ◽

2004 ◽

Vol 16 (49) ◽

pp. 8851-8859 ◽

Cited By ~ 2

Author(s):

Sheng Meng ◽

E G Wang ◽

Shiwu Gao

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Confined Water

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Transport characteristics of water molecules in carbon nanotubes investigated by using molecular dynamics simulation

Computational Materials Science ◽

10.1016/j.commatsci.2014.03.025 ◽

2014 ◽

Vol 89 ◽

pp. 36-44 ◽

Cited By ~ 34

Author(s):

V. Vijayaraghavan ◽

C.H. Wong

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Water Molecules

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Metastable phase formation in an immiscible Cu-Ta system studied by ion-beam mixing, ab initio calculation, and molecular dynamics simulation

Acta Materialia ◽

10.1016/s1359-6454(03)00213-1 ◽

2003 ◽

Vol 51 (13) ◽

pp. 3885-3893 ◽

Cited By ~ 17

Author(s):

H.R. Gong ◽

L.T. Kong ◽

W.S. Lai ◽

B.X. Liu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Phase Formation ◽

Ab Initio Calculation ◽

Metastable Phase ◽

Ion Beam ◽

Dynamics Simulation ◽

Ion Beam Mixing ◽

Metastable Phase Formation

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Molecular dynamics simulation of the thermal properties of the Cu-water nanofluid on a roughed Platinum surface: Simulation of phase transition in nanofluids

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114832 ◽

2020 ◽

pp. 114832

Author(s):

Nidal H. Abu-Hamdeh ◽

Eydhah Almatrafi ◽

M. Hekmatifar ◽

D. Toghraie ◽

Ali Golmohammadzadeh

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Thermal Properties ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Platinum Surface

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Molecular dynamics simulation of impact behavior in multi-walled carbon nanotubes

Superlattices and Microstructures ◽

10.1016/j.spmi.2020.106447 ◽

2020 ◽

Vol 140 ◽

pp. 106447 ◽

Cited By ~ 2

Author(s):

Sajjad Seifoori ◽

Fatemeh Abbaspour ◽

Ehsan Zamani

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Impact Behavior ◽

Multi Walled Carbon Nanotubes ◽

Walled Carbon Nanotubes

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Study on the interaction of CaCO 3 nanoparticles and surfactant in emulsion phase transition and its molecular dynamics simulation

Colloids and Surfaces A Physicochemical and Engineering Aspects ◽

10.1016/j.colsurfa.2016.09.034 ◽

2016 ◽

Vol 511 ◽

pp. 105-112 ◽

Cited By ~ 1

Author(s):

Rui Zhang ◽

Jin-hua Huo ◽

Zhi-gang Peng ◽

Wen-jia Luo ◽

Qian Feng ◽

...

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Emulsion Phase

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The influence of molecular dynamics simulation parameters on the accuracy of carbon nanotubes thermal conductivity calculations

2011 12th Intl. Conf. on Thermal, Mechanical & Multi-Physics Simulation and Experiments in Microelectronics and Microsystems ◽

10.1109/esime.2011.5765854 ◽

2011 ◽

Author(s):

Bartosz Platek ◽

Tomasz Falat ◽

Jan Felba

Keyword(s):

Thermal Conductivity ◽

Carbon Nanotubes ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Parameters

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Molecular dynamics simulation of single ions in aqueous solutions: effects of the flexibility of the water molecules

The Journal of Physical Chemistry ◽

10.1021/j100378a077 ◽

1990 ◽

Vol 94 (15) ◽

pp. 6049-6055 ◽

Cited By ~ 68

Author(s):

E. Guardia ◽

J. A. Padro

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Aqueous Solutions ◽

Dynamics Simulation ◽

Water Molecules

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