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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 113, 2015 - Issue 9-10: Special Issue in Honour of Tomas Boublik, Ivo Nezbeda, the Czech School of Statistical Mechanics and the Liblice Conference
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Invited Articles

Molecular dynamics simulation of carbon dioxide in single-walled carbon nanotubes in the presence of water: structure and diffusion studies

Martin SvobodaLaboratory of Aerosols Chemistry and Physics, Institute of Chemical Process Fundamentals of the ASCR, Prague, Czech Republic;Department of Physics, Institute of Science, J.E. Purkinje University, Ústí n. Lab., Czech Republic
,
John K. BrennanUS Army Research Laboratory, Weapons and Materials Research Directorate, Aberdeen, MD, USA
&
Martin LísalLaboratory of Aerosols Chemistry and Physics, Institute of Chemical Process Fundamentals of the ASCR, Prague, Czech Republic;Department of Physics, Institute of Science, J.E. Purkinje University, Ústí n. Lab., Czech RepublicCorrespondence[email protected]
Pages 1124-1136 | Received 31 Oct 2014, Accepted 04 Jan 2015, Published online: 11 Feb 2015

Citations (21)

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Karel Šindelka & Martin Lísal. (2021) Interplay between surfactant self-assembly and adsorption at hydrophobic surfaces: insights from dissipative particle dynamics. Molecular Physics 119:15-16.
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Sahar Naderi, Ali Morsali, Mohammad Reza Bozorgmehr & S. Ali Beyramabadi. (2018) Mechanistic, energetic and structural studies of carbon nanotubes functionalised with dihydroartemisinin drug in gas and solution phases. Physics and Chemistry of Liquids 56:5, pages 610-618.
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Jenn-Kun Kuo, Pei-Hsing Huang, Tzu-Hsiu Huang & Jheng-Yu Luo. (2016) Adsorption behaviors of hydrogen sulphide on Au(110) nanoslit array surfaces using molecular dynamics simulations. Molecular Simulation 42:17, pages 1429-1436.
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Wei Cao, Garrett M. Tow, Linghong Lu, Liangliang Huang & Xiaohua Lu. (2016) Diffusion of CO2/CH4 confined in narrow carbon nanotube bundles. Molecular Physics 114:16-17, pages 2530-2540.
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Articles from other publishers (17)

H. Mert Polat, Felipe M. Coelho, Thijs J. H. Vlugt, Luís Fernando Mercier Franco, Ioannis N. Tsimpanogiannis & Othonas A. Moultos. (2024) Diffusivity of CO 2 in H 2 O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement . Journal of Chemical & Engineering Data.
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Karel Šindelka, Adam Kowalski, Michael Cooke, César Mendoza & Martin Lísal. (2023) Interactions of cationic surfactant-fatty alcohol monolayers with natural human hair surface: Insights from dissipative particle dynamics. Journal of Molecular Liquids 375, pages 121385.
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Eliška Rezlerová, Surendra Kumar Jain & Martin Lísal. (2022) Adsorption, Diffusion, and Transport of C 1 to C 3 Alkanes and Carbon Dioxide in Dual-Porosity Kerogens: Insights from Molecular Simulations . Energy & Fuels 37:1, pages 492-508.
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Christopher D. Williams, Zixuan Wei, Mohd Rafie bin Shaharudin & Paola Carbone. (2022) A molecular simulation study into the stability of hydrated graphene nanochannels used in nanofluidics devices. Nanoscale 14:9, pages 3467-3479.
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Martin Svoboda, M. Guadalupe Jiménez S., Adam Kowalski, Michael Cooke, César Mendoza & Martin Lísal. (2021) Structural properties of cationic surfactant-fatty alcohol bilayers: insights from dissipative particle dynamics. Soft Matter 17:43, pages 9967-9984.
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Chenglong Hou, Dharam Raj Kumar, Yu Jin, Yusong Wu, Jason J. Lee, Christopher W. Jones & Tao Wang. (2021) Porosity and hydrophilicity modulated quaternary ammonium-based sorbents for CO2 capture. Chemical Engineering Journal 413, pages 127532.
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Eliška Rezlerová, John K. Brennan & Martin Lísal. (2020) Methane and carbon dioxide in dual‐porosity organic matter: Molecular simulations of adsorption and diffusion . AIChE Journal 67:3.
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Barbora Planková & Martin Lísal. (2020) Molecular dynamics of aqueous salt solutions in clay nanopores under the thermodynamic conditions of hydraulic fracturing: Interplay between solution structure and molecular diffusion. Fluid Phase Equilibria 505, pages 112355.
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Jan Dočkal, Filip Moučka & Martin Lísal. (2019) Molecular Dynamics of Graphene–Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion. The Journal of Physical Chemistry C 123:43, pages 26379-26396.
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Daniel Bahamon, Mohammad R.M. Abu-Zahra & Lourdes F. Vega. (2019) Molecular simulations of carbon-based materials for selected CO2 separation and water treatment processes. Fluid Phase Equilibria 492, pages 10-25.
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Martin Svoboda, Filip Moučka & Martin Lísal. (2018) Saturated aqueous NaCl solution and pure water in Na-montmorillonite clay at thermodynamic conditions of hydraulic fracturing: Thermodynamics, structure and diffusion from molecular simulations. Journal of Molecular Liquids 271, pages 490-500.
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Martin Svoboda & Martin Lísal. (2018) Concentrated aqueous sodium chloride solution in clays at thermodynamic conditions of hydraulic fracturing: Insight from molecular dynamics simulations. The Journal of Chemical Physics 148:22.
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Wenhui Zhao, Jaeil Bai, Joseph S. Francisco & Xiao Cheng Zeng. (2018) Formation of CO 2 Hydrates within Single-Walled Carbon Nanotubes at Ambient Pressure: CO 2 Capture and Selective Separation of a CO 2 /H 2 Mixture in Water . The Journal of Physical Chemistry C 122:14, pages 7951-7958.
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Eliška Rezlerová, Arnošt Zukal, Jiří Čejka, Flor R. Siperstein, John K. Brennan & Martin Lísal. (2017) Adsorption and Diffusion of C 1 to C 4 Alkanes in Dual-Porosity Zeolites by Molecular Simulations . Langmuir 33:42, pages 11126-11137.
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Tao Wang, Chenglong Hou, Kun Ge, Klaus S. Lackner, Xiaoyang Shi, Jun Liu, Mengxiang Fang & Zhongyang Luo. (2017) Spontaneous Cooling Absorption of CO 2 by a Polymeric Ionic Liquid for Direct Air Capture . The Journal of Physical Chemistry Letters 8:17, pages 3986-3990.
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Lang Liu, Chunxia Hu, David Nicholson & Suresh K. Bhatia. (2017) Inhibitory Effect of Adsorbed Water on the Transport of Methane in Carbon Nanotubes. Langmuir 33:25, pages 6280-6291.
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Filip Moučka, Martin Svoboda & Martin Lísal. (2017) Modelling aqueous solubility of sodium chloride in clays at thermodynamic conditions of hydraulic fracturing by molecular simulations. Physical Chemistry Chemical Physics 19:25, pages 16586-16599.
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