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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 82, 1994 - Issue 1
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Original Articles

Molecular dynamics simulation of binary mixtures of molten alkali carbonates

J.T.W.M. Tissen Netherlands Energy Research Foundation ECN, P.O. Box 1, 1755 ZG, Petten, The Netherlands; Laboratorium voor Biofysische Chemie, Rijksuniversiteit Groningen, Nijenborgh 4, 9747 AG, Groningen, The Netherlands
,
G.J.M. Janssen Netherlands Energy Research Foundation ECN, P.O. Box 1, 1755 ZG, Petten, The Netherlands
&
P. van der Eerden Vakgroep Grensvlakken en Thermodynamica, University of Utrecht, P.O. Box 80050, 3508 TB, Utrecht, The Netherlands
Pages 101-111 | Received 27 Jul 1993, Accepted 11 Nov 1993, Published online: 23 Aug 2006

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C.A. Bearchell & D.M. Heyes. (2002) Molecular modelling studies of calcium carbonate and its nanoparticles. Molecular Simulation 28:6-7, pages 517-538.
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Articles from other publishers (26)

Dina Kussainova & Athanassios Z. Panagiotopoulos. (2023) Molecular Simulation of Lithium Carbonate Reactive Vapor–Liquid Equilibria Using a Deep Potential Model. Journal of Chemical & Engineering Data 69:1, pages 204-214.
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Anirban Mondal, Dina Kussainova, Shuwen Yue & Athanassios Z. Panagiotopoulos. (2022) Modeling Chemical Reactions in Alkali Carbonate–Hydroxide Electrolytes with Deep Learning Potentials. Journal of Chemical Theory and Computation 19:14, pages 4584-4595.
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Antonii Zhadan, Antoine Carof, Vincent Sarou-Kanian, Leire del Campo, Lionel Cosson, Rodolphe Vuilleumier, Mohammed Malki & Catherine Bessada. (2023) Study of Speciation and Transport Properties for Different Compositions of Carbonates in Li 2 CO 3 – Na 2 CO 3 and Li 2 CO 3 – K 2 CO 3 Binary Systems at High Temperature in Molten State . The Journal of Physical Chemistry C 127:23, pages 11186-11194.
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Xenia Ritter, Bertrand Guillot, Nicolas Sator, Elsa Desmaele, Malcolm Massuyeau & Carmen Sanchez-Valle. (2021) Non-Arrhenian Temperature-Dependent Viscosity of Alkali(ne) Carbonate Melts at Mantle Pressures. Frontiers in Earth Science 9.
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Antoine Carof, François-Xavier Coudert, Dario Corradini, Dominika Lesnicki, Elsa Desmaele & Rodolphe Vuilleumier. (2021) Carbon species solvated in molten carbonate electrolyser cell from first-principles simulations. International Journal of Hydrogen Energy 46:28, pages 15008-15023.
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Michael J. Glenn, Jessica A. Allen & Scott W. Donne. (2020) Carbon electro-catalysis in the direct carbon fuel cell utilising alkali metal molten carbonates: A mechanistic review. Journal of Power Sources 453, pages 227662.
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Gechuanqi Pan, Xiaolan Wei, Chao Yu, Yutong Lu, Jiang Li, Jing Ding, Weilong Wang & Jinyue Yan. (2020) Thermal performance of a binary carbonate molten eutectic salt for high-temperature energy storage applications. Applied Energy 262, pages 114418.
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Gerrick E. Lindberg. (2019) Structure and diffusion of molten alkali carbonate salts at the liquid-vacuum interface. PeerJ Physical Chemistry 1, pages e3.
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Martin C. Wilding, Brian L. Phillips, Mark Wilson, Geetu Sharma, Alexandra Navrotsky, Paul A. Bingham, Richard Brooker & John B. Parise. (2019) The structure and thermochemistry of K2CO3–MgCO3 glass. Journal of Materials Research 34:19, pages 3377-3388.
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Martin Wilding, Chris Benmore, Rick Weber, Oliver Alderman, Anthony Tamalonis, Paul F. McMillan, Mark Wilson, Mauro C.C. Ribiero & John Parise. (2019) Exploring the structure of glass-forming liquids using high energy X-ray diffraction, containerless methodology and molecular dynamics simulation. Journal of Non-Crystalline Solids: X 3, pages 100027.
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Tetsu Kiyobayashi, Toshikatsu Kojima, Hiroyuki Ozaki & Kenji Kiyohara. (2019) Ionic conductivity of molten alkali-metal carbonates A2CO3 (A = Li, Na, K, Rb, and Cs) and binary mixtures (Li1−xCsx)2CO3 and (Li1−xKx)2CO3: A molecular dynamics simulation. The Journal of Chemical Physics 151:7.
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Elsa Desmaele, Nicolas Sator, Rodolphe Vuilleumier & Bertrand Guillot. (2019) Atomistic simulations of molten carbonates: Thermodynamic and transport properties of the Li2CO3—Na2CO3—K2CO3 system. The Journal of Chemical Physics 150:9.
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Jing Ding, Lichan Du, Gechuanqi Pan, Jianfeng Lu, Xiaolan Wei, Jiang Li, Weilong Wang & Jinyue Yan. (2018) Molecular dynamics simulations of the local structures and thermodynamic properties on molten alkali carbonate K2CO3. Applied Energy 220, pages 536-544.
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Dario Corradini, François-Xavier Coudert & Rodolphe Vuilleumier. (2016) Insight into the Li2CO3–K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics. The Journal of Chemical Physics 144:10.
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X. Kang, M.T. Børset, O.S. Burheim, G.M. Haarberg, Q. Xu & S. Kjelstrup. (2015) Seebeck coefficients of cells with molten carbonates relevant for the metallurgical industry. Electrochimica Acta 182, pages 342-350.
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Maria M. Reif & Philippe H. Hünenberger. (2011) Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water. The Journal of Chemical Physics 134:14.
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K. Hemmes & J. R. Selman. 2010. Handbook of Fuel Cells. Handbook of Fuel Cells.
Ping-Hsun Hsieh & J. Robert Selman. (2010) A Corresponding States Method for the Prediction of Surface Tension of Molten Carbonate Mixtures. Journal of The Electrochemical Society 157:6, pages F61.
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Isao Okada. 2002. Modern Aspects of Electrochemistry. Modern Aspects of Electrochemistry 119 203 .
Takahiro Koishi, Shun'i Kawase, Shigeru Tamaki & Toshikazu Ebisuzaki. (2000) Computer Simulation of Molten Li 2 CO 3 -K 2 CO 3 Mixtures . Journal of the Physical Society of Japan 69:10, pages 3291-3296.
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Isao Okada. (1999) The Chemla effect ---from the separation of isotopes to the modeling of binary ionic liquids. Journal of Molecular Liquids 83:1-3, pages 5-22.
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Isao OKADA. (1999) Electric Conduction in Molten Salts. Electrochemistry 67:6, pages 529-540.
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Shinji Kohara, Nobuyuki Koura, Yasushi Idemoto, Setsuko Takahashi, Marie-Louise Saboungi & L.A Curtiss. (1998) THE STRUCTURE OF LiKCO3 STUDIED BY AB INITIO CALCULATIONS AND RAMAN SPECTROSCOPY. Journal of Physics and Chemistry of Solids 59:9, pages 1477-1485.
Crossref
S Kohara, Y S Badyal, N Koura, Y Idemoto, S Takahashi, L A Curtiss & Marie-Louise Saboungi. (1998) The structure of molten alkali carbonates studied by neutron diffraction and ab initio calculations . Journal of Physics: Condensed Matter 10:15, pages 3301-3308.
Crossref
Yasushi Idemoto, James W. RichardsonJr.Jr., Nobuyuki Koura, Shinji Kohara & Chun-K. Loong. (1998) Crystal structure of (LixK1 − x)2CO3 (x = 0, 0.43, 0.5, 0.62, 1) by neutron powder diffraction analysis. Journal of Physics and Chemistry of Solids 59:3, pages 363-376.
Crossref
Yasushi Idemoto, James W. RichardsonJr.Jr., Nobuyuki Koura, Shinji Kohara & C.-K. Loong. (1997) Crystal Structure of LiKCO3by Neutron Powder Diffraction Analysis. Journal of Solid State Chemistry 128:1, pages 156-159.
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