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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 106, 2008 - Issue 15
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Research article

Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate

Niall J. English School of Chemical and Bioprocess Engineering, The SEC Strategic Research Cluster, The Centre for Synthesis and Chemical Biology, University College Dublin, Belfield, Dublin 4, IrelandCorrespondence[email protected]
Pages 1887-1898 | Received 14 May 2008, Accepted 21 Jul 2008, Published online: 07 Oct 2008

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Alberto Striolo. (2019) Clathrate hydrates: recent advances on CH4 and CO2 hydrates, and possible new frontiers. Molecular Physics 117:23-24, pages 3556-3568.
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Hakime Ghafari & Hossein Mohammadi-Manesh. (2019) The thermal properties of binary structure sI clathrate hydrate from molecular dynamics simulation. Molecular Simulation 45:8, pages 614-622.
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Jian-chuan Liu, Guo-zhu Jia & Feng-hai Liu. (2015) Dielectric properties of pyridine N-oxide aqueous solution under the static electric field and microwave field. Molecular Physics 113:22, pages 3495-3505.
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Articles from other publishers (49)

Fatemeh Zarei-Jelyani, Fatemeh Salahi, Behnaz Rahmatmand & Mohammad Reza Rahimpour. 2024. Advances in Natural Gas: Formation, Processing, and Applications. Volume 3: Natural Gas Hydrates. Advances in Natural Gas: Formation, Processing, and Applications. Volume 3: Natural Gas Hydrates 47 63 .
Meisam Adibifard & Olufemi Olorode. (2023) Large-Scale Nonequilibrium Molecular Studies of Thermal Hydrate Dissociation. The Journal of Physical Chemistry B 127:29, pages 6543-6550.
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Saeid Sinehbaghizadeh, Agus Saptoro, Sepideh Amjad-Iranagh, Parisa Naeiji, Angnes Ngieng Tze Tiong & Amir H. Mohammadi. (2023) A comprehensive review on molecular dynamics simulation studies of phenomena and characteristics associated with clathrate hydrates. Fuel 338, pages 127201.
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Shicai Sun, Linlin Gu, Zhendong Yang, Haifei Lin & Yanmin Li. (2022) Thermophysical properties of natural gas hydrates: A review. Natural Gas Industry B 9:3, pages 246-263.
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Saman Alavi & John A. Ripmeester. 2022. Clathrate Hydrates. Clathrate Hydrates 283 367 .
Ke Xu, Yanwen Lin, Qiao Shi, Tong Li, Zhisen Zhang & Jianyang Wu. (2022) Role of mechanical deformation in the thermal transport of sI-type methane hydrate. Physical Chemistry Chemical Physics 24:9, pages 5479-5488.
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HaoLun Wu, Mohammad Reza Ghaani, Zdeněk Futera & Niall J. English. (2022) Effects of Externally Applied Electric Fields on the Manipulation of Solvated-Chignolin Folding: Static- versus Alternating-Field Dichotomy at Play. The Journal of Physical Chemistry B 126:2, pages 376-386.
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Donatas Surblys, Hiroki Matsubara, Gota Kikugawa & Taku Ohara. (2021) Methodology and meaning of computing heat flux via atomic stress in systems with constraint dynamics. Journal of Applied Physics 130:21.
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Liang Zhang, Rong Feng, Songhe Geng, Miaomiao Meng, Xin Li, Bo Ren & Fangping Yan. (2021) Influence of geological structures on hydrate accumulation in subsea shallow formations. Journal of Natural Gas Science and Engineering 90, pages 103898.
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Dolores Melgar, Mohammad Reza Ghaani, Marco Lauricella, Gareth S. O’Brien & Niall J. English. (2019) Acoustic-propagation properties of methane clathrate hydrates from non-equilibrium molecular dynamics. The Journal of Chemical Physics 151:14, pages 144505.
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Niall J. English & Mohammad Reza Ghaani. (2019) Hybrid versus global thermostatting in molecular-dynamics simulation of methane-hydrate crystallisation. Chinese Journal of Chemical Engineering 27:9, pages 2180-2188.
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Mario Bernardi, Paolo Marracino, Mohammad Reza Ghaani, Micaela Liberti, Federico Del Signore, Christian J. Burnham, José-Antonio Gárate, Francesca Apollonio & Niall J. English. (2018) Human aquaporin 4 gating dynamics under axially oriented electric-field impulses: A non-equilibrium molecular-dynamics study. The Journal of Chemical Physics 149:24.
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Mohammad Reza Ghaani & Niall J. English. (2018) Non-equilibrium molecular-dynamics study of electromagnetic-field-induced propane-hydrate dissociation. The Journal of Chemical Physics 149:12.
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Jia Li, Zhao-Liang Wang & Gui-Ce Yao. (2018) Reconstruction of Intrinsic Thermal Parameters of Methane Hydrate and Thermal Contact Resistance by Freestanding 3 ω Method . Chinese Physics Letters 35:7, pages 070502.
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Mohammad Reza Ghaani & Niall J. English. (2018) Molecular Dynamics Study of Propane Hydrate Dissociation: Nonequilibrium Analysis in Externally Applied Electric Fields. The Journal of Physical Chemistry C 122:13, pages 7504-7515.
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Mohammad Reza Ghaani & Niall J. English. (2018) Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis. The Journal of Chemical Physics 148:11.
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Conor J. Waldron & Niall J. English. (2018) System-density fluctuations and electro-dissociation of methane clathrate hydrates in externally-applied static electric fields. The Journal of Chemical Thermodynamics 117, pages 68-80.
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Irene Iriarte-Carretero, Miguel A. Gonzalez & Fernando Bresme. (2018) Thermal conductivity of ice polymorphs: a computational study. Physical Chemistry Chemical Physics 20:16, pages 11028-11036.
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Zdenek Futera & Niall J. English. (2017) Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics . The Journal of Chemical Physics 147:3.
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Conor J. Waldron & Niall J. English. (2017) Global-density fluctuations in methane clathrate hydrates in externally applied electromagnetic fields. The Journal of Chemical Physics 147:2.
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Sateesh Bandaru, Niall English, Andrew Phillips & J. MacElroy. (2017) Exploring Promising Catalysts for Chemical Hydrogen Storage in Ammonia Borane: A Density Functional Theory Study. Catalysts 7:5, pages 140.
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Ciaran Lyons, Neelima Rathi, Pratibha Dev, Owen Byrne, Praveen K. Surolia, Pathik Maji, J. M. D. MacElroy, Aswani Yella, Michael Grätzel, Edmond Magner, Niall J. English & K. Ravindranathan Thampi. (2017) Organic Dyes Containing Coplanar Dihexyl-Substituted Dithienosilole Groups for Efficient Dye-Sensitised Solar Cells. International Journal of Photoenergy 2017, pages 1-14.
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Niall J. English & John S. Tse. (2017) Equilibrium Born-Oppenheimer molecular-dynamics exploration of the lattice thermal conductivity of silicon clathrates. Computational Materials Science 126, pages 1-6.
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Conor J. Waldron, Marco Lauricella & Niall J. English. (2016) Structural and dynamical properties of methane clathrate hydrates from molecular dynamics: Comparison of atomistic and more coarse-grained potential models. Fluid Phase Equilibria 413, pages 235-241.
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Conor J. Waldron & Niall J. English. (2016) Time-dependent density fluctuations in liquid water. Chemical Physics Letters 649, pages 119-122.
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Niall J. English & John S. Tse. (2015) Massively parallel molecular dynamics simulation of formation of ice-crystallite precursors in supercooled water: Incipient-nucleation behavior and role of system size. Physical Review E 92:3.
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Niall J. English. (2015) Electric field-controlled semiconductor nanorod assembly in solution: mechanistic insights from non-equilibrium molecular dynamics. Canadian Journal of Chemistry 93:8, pages 888-890.
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Massimiliano Avena, Paolo Marracino, Micaela Liberti, Francesca Apollonio & Niall J. English. (2015) Communication: Influence of nanosecond-pulsed electric fields on water and its subsequent relaxation: Dipolar effects and debunking memory. The Journal of Chemical Physics 142:14.
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Vasileios K. Michalis, Joseph Costandy, Ioannis N. Tsimpanogiannis, Athanassios K. Stubos & Ioannis G. Economou. (2015) Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology. The Journal of Chemical Physics 142:4, pages 044501.
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Niall J. English & Conor J. Waldron. (2015) Perspectives on external electric fields in molecular simulation: progress, prospects and challenges. Physical Chemistry Chemical Physics 17:19, pages 12407-12440.
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Niall J. English & J.M.D. MacElroy. (2015) Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges. Chemical Engineering Science 121, pages 133-156.
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R. E. Jones, D. K. Ward & J. A. Templeton. (2014) Spatial resolution of the electrical conductance of ionic fluids using a Green-Kubo method. The Journal of Chemical Physics 141:18.
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Niall J. English & John S. Tse. (2014) Thermal Conductivity of Supercooled Water: An Equilibrium Molecular Dynamics Exploration. The Journal of Physical Chemistry Letters 5:21, pages 3819-3824.
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Madan Lamichhane, Kathie E. Newman & J. Daniel Gezelter. (2014) Real space electrostatics for multipoles. II. Comparisons with the Ewald sum. The Journal of Chemical Physics 141:13.
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Madan Lamichhane, J. Daniel Gezelter & Kathie E. Newman. (2014) Real space electrostatics for multipoles. I. Development of methods. The Journal of Chemical Physics 141:13.
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Li Hua Wan, De Qing Liang & Jin An Guan. (2014) Molecular Dynamics Study of Thermal Conduction in Carbon Dioxide Hydrates. Advanced Materials Research 1008-1009, pages 861-872.
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Niall J. English & Elaine T. Clarke. (2013) Molecular dynamics study of CO 2 hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis . The Journal of Chemical Physics 139:9, pages 094701.
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Hiroyuki Komatsu, Masaki Ota, Richard L. SmithJr.Jr. & Hiroshi Inomata. (2013) Review of CO2–CH4 clathrate hydrate replacement reaction laboratory studies – Properties and kinetics. Journal of the Taiwan Institute of Chemical Engineers 44:4, pages 517-537.
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Niall English. (2013) Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms. Energies 6:6, pages 3072-3081.
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Niall J. English, Paul D. Gorman & J. M. D. MacElroy. (2012) Mechanisms for thermal conduction in hydrogen hydrate. The Journal of Chemical Physics 136:4.
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LiHua Wan, DeQing Liang, NengYou Wu & JinAn Guan. (2012) Molecular dynamics simulations of the mechanisms of thermal conduction in methane hydrates. Science China Chemistry 55:1, pages 167-174.
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Niall J. English & John S. Tse. (2011) Thermal conduction and phonon propagation in pressure-amorphized ices. Physical Review B 83:18.
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Niall J. English & John S. Tse. (2010) Perspectives on Hydrate Thermal Conductivity. Energies 3:12, pages 1934-1942.
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Niall J. English & John S. Tse. (2010) Guest and host contributions towards thermal conduction in various polymorphs of methane hydrate. Computational Materials Science 49:4, pages S176-S180.
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Shuai Liang & Peter G. Kusalik. (2010) Explorations of gas hydrate crystal growth by molecular simulations. Chemical Physics Letters 494:4-6, pages 123-133.
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Qifei Wang, David J. Keffer, Simioan Petrovan & J. Brock Thomas. (2009) Molecular Dynamics Simulation of Poly(ethylene terephthalate) Oligomers. The Journal of Physical Chemistry B 114:2, pages 786-795.
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Niall J. English, John S. Tse & Declan J. Carey. (2009) Mechanisms for thermal conduction in various polymorphs of methane hydrate. Physical Review B 80:13.
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Niall J. English & Gráinne M. Phelan. (2009) Molecular dynamics study of thermal-driven methane hydrate dissociation. The Journal of Chemical Physics 131:7.
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Niall J. English & John S. Tse. (2009) Mechanisms for Thermal Conduction in Methane Hydrate. Physical Review Letters 103:1.
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