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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 80, 1993 - Issue 1
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Original Articles

Adsorption, isosteric heat and commensurate-incommensurate transition of methane on graphite

Shaoyi Jiang School of Chemical Engineering, Cornell University, Ithaca, NY, 14853, USA
,
Keith E. Gubbins School of Chemical Engineering, Cornell University, Ithaca, NY, 14853, USA
&
John A. Zollweg School of Chemical Engineering, Cornell University, Ithaca, NY, 14853, USA
Pages 103-116 | Received 04 Jan 1993, Accepted 14 Jan 1993, Published online: 23 Aug 2006

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Seda Keskin. (2013) Gas adsorption and diffusion in a highly CO2 selective metal–organic framework: molecular simulations. Molecular Simulation 39:1, pages 14-24.
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Jinchen Liu, Jeong Yong Lee, Long Pan, Richard T. Obermyer, Satoru Simizu, Brian Zande, S. G. Sankar, Jing Li & J. Karl Johnson. (2011) One-dimensional adsorption and diffusion in Zn(tbip). Molecular Simulation 37:7, pages 640-646.
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Xiongce Zhao & J. Karl Johnson. (2005) An Effective Potential for Adsorption of Polar Molecules on Graphite. Molecular Simulation 31:1, pages 1-10.
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PETERT. CUMMINGS, GEORGE JACKSON & JOHNS. ROWLINSON. (2002) Keith E. Gubbins: A celebration of statistical mechanics. Molecular Physics 100:13, pages 2003-2016.
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WEI SHI, XIONGCE ZHAO & J. KARL JOHNSON. (2002) Phase transitions of adsorbed fluids computed from multiple-histogram reweighting. Molecular Physics 100:13, pages 2139-2150.
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RAVI RADHAKRISHNAN & KEITHE. GUBBINS. (1999) Free energy studies of freezing in slit pores: an order-parameter approach using Monte Carlo simulation. Molecular Physics 96:8, pages 1249-1267.
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KeithE. Gubbins, Malgorzata Sliwinska-Bartkowiak & Soong-Hyuck Suh. (1996) Molecular Simulations of Phase Transitions in Pores. Molecular Simulation 17:4-6, pages 333-367.
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Shaoyi Jiang & KeithE. Gubbins. (1995) Vapour-liquid equilibria in two-dimensional Lennard-Jones fluids: unperturbed and substrate-mediated films. Molecular Physics 86:4, pages 599-612.
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Articles from other publishers (44)

Han Zhang, Shiliang (Johnathan) Tan, Luisa Prasetyo, D. D. Do & D. Nicholson. (2020) A simulation study of the low temperature phase diagram of the methane monolayer on graphite: a test of potential energy functions. Physical Chemistry Chemical Physics 22:30, pages 17134-17144.
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Han Zhang, Shiliang (Johnathan) Tan, D.D. Do & D. Nicholson. (2019) A re-assessment of the isosteric heat for CCl4 adsorption on graphite. Applied Surface Science 465, pages 537-545.
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Han Zhang, Shiliang Johnathan Tan, Lumeng Liu, D. D. Do & D. Nicholson. (2018) Comparison of the Adsorption Transitions of Methane and Krypton on Graphite at Sub-Monolayer Coverage. The Journal of Physical Chemistry C 122:14, pages 7737-7748.
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Luisa Prasetyo, Shiliang (Johnathan) Tan, Yonghong Zeng, D. D. Do & D. Nicholson. (2017) An improved model for N2 adsorption on graphitic adsorbents and graphitized thermal carbon black—The importance of the anisotropy of graphene. The Journal of Chemical Physics 146:18.
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Guido Ori, Carlo Massobrio, Annie Pradel, Michel Ribes & Benoit Coasne. (2016) Nanoporous chalcogenides for adsorption and gas separation. Physical Chemistry Chemical Physics 18:19, pages 13449-13458.
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Kutay Berk Sezginel, Alper Uzun & Seda Keskin. (2015) Multivariable linear models of structural parameters to predict methane uptake in metal–organic frameworks. Chemical Engineering Science 124, pages 125-134.
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Esther Forte, Andrew J. Haslam, George Jackson & Erich A. Müller. (2014) Effective coarse-grained solid–fluid potentials and their application to model adsorption of fluids on heterogeneous surfaces. Phys. Chem. Chem. Phys. 16:36, pages 19165-19180.
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Fatih Semerci, Okan Zafer Yeşilel, Mustafa Serkan Soylu, Seda Keskin & Orhan Büyükgüngör. (2013) A two-dimensional photoluminescent cadmium(II) coordination polymer containing a new coordination mode of pyridine-2,3-dicarboxylate: Synthesis, structure and molecular simulations for gas storage and separation applications. Polyhedron 50:1, pages 314-320.
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Fatih Semerci, Okan Zafer Yeşilel, Seda Keskin, Cihan Darcan, Murat Taş & Hakan Dal. (2013) Construction of homo- and heterometallic-pyridine-2,3-dicarboxylate metallosupramolecular networks with structural diversity: 1D T5(2) water tape and unexpected coordination mode of pyridine-2,3-dicarboxylate. CrystEngComm 15:6, pages 1244.
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Benjamin J. Bucior, De-Li Chen, Jinchen Liu & J. Karl Johnson. (2012) Porous Carbon Nanotube Membranes for Separation of H 2 /CH 4 and CO 2 /CH 4 Mixtures . The Journal of Physical Chemistry C 116:49, pages 25904-25910.
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Handan G?nay, Alper Tolga ?olak, Okan Zafer Ye?ilel, Seda Keskin & Orhan B?y?kg?ng?r. (2012) Different dimensionality in Mn(II), Co(II) and Ni(II) aminoisophthalate metal?organic compounds: Synthesis, characterization and gas adsorption properties. Polyhedron 48:1, pages 199-211.
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Emmanuel Haldoupis, Sankar Nair & David S. Sholl. (2012) Finding MOFs for Highly Selective CO 2 /N 2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges . Journal of the American Chemical Society 134:9, pages 4313-4323.
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Rachel B. Getman, Youn-Sang Bae, Christopher E. Wilmer & Randall Q. Snurr. (2011) Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks. Chemical Reviews 112:2, pages 703-723.
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Haohan Wu, Qihan Gong, David H. Olson & Jing Li. (2012) Commensurate Adsorption of Hydrocarbons and Alcohols in Microporous Metal Organic Frameworks. Chemical Reviews 112:2, pages 836-868.
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Seda Keskin. (2012) Adsorption, Diffusion, and Separation of CH 4 /H 2 Mixtures in Covalent Organic Frameworks: Molecular Simulations and Theoretical Predictions . The Journal of Physical Chemistry C 116:2, pages 1772-1779.
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Güneş Günay, Okan Zafer Yeşilel, Mustafa Serkan Soylu, Seda Keskin & Hakan Dal. (2011) Two novel 2D and 3D coordination polymers constructed from pyrazine-2,3-dicarboxylic acid and chloride bridged secondary building units. Synthetic Metals 161:21-22, pages 2471-2480.
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Jinchen Liu, Seda Keskin, David S. Sholl & J. Karl Johnson. (2011) Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH 4 /H 2 and CO 2 /CH 4 Mixtures in ZIFs . The Journal of Physical Chemistry C 115:25, pages 12560-12566.
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Seda Keskin. (2010) Molecular Simulation Study of CH 4 /H 2 Mixture Separations Using Metal Organic Framework Membranes and Composites . The Journal of Physical Chemistry C 114:30, pages 13047-13054.
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Niklas Hedin, LiJun Chen & Aatto Laaksonen. (2010) Sorbents for CO2 capture from flue gas—aspects from materials and theoretical chemistry. Nanoscale 2:10, pages 1819.
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Zhonghua Xiang, Dapeng Cao, Jianhui Lan, Wenchuan Wang & Darren P. Broom. (2010) Multiscale simulation and modelling of adsorptive processes for energy gas storage and carbon dioxide capture in porous coordination frameworks. Energy & Environmental Science 3:10, pages 1469.
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Jinchen Liu & J. Karl Johnson. (2009) Prediction of CH4/H2 Mixture Selectivity in Zn(tbip) from Computer Simulations. Journal of Low Temperature Physics 157:3-4, pages 268-276.
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Rees B. Rankin, Jinchen Liu, Anant D. Kulkarni & J. Karl Johnson. (2009) Adsorption and Diffusion of Light Gases in ZIF-68 and ZIF-70: A Simulation Study. The Journal of Physical Chemistry C 113:39, pages 16906-16914.
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Seda Keskin, Jinchen Liu, J. Karl Johnson & David S. Sholl. (2009) Atomically detailed models of gas mixture diffusion through CuBTC membranes. Microporous and Mesoporous Materials 125:1-2, pages 101-106.
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Seda Keskin, Jinchen Liu, Rees B. Rankin, J. Karl Johnson & David S. Sholl. (2008) Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials. Industrial & Engineering Chemistry Research 48:5, pages 2355-2371.
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Taku Watanabe, Seda Keskin, Sankar Nair & David S. Sholl. (2009) Computational identification of a metal organic framework for high selectivity membrane-based CO2/CH4 separations: Cu(hfipbb)(H2hfipbb)0.5. Physical Chemistry Chemical Physics 11:48, pages 11389.
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Seda Keskin, Jinchen Liu, J. Karl Johnson & David S. Sholl. (2008) Testing the Accuracy of Correlations for Multicomponent Mass Transport of Adsorbed Gases in Metal−Organic Frameworks: Diffusion of H 2 /CH 4 Mixtures in CuBTC . Langmuir 24:15, pages 8254-8261.
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C.L. Charniak, T.E. Wetzel, G.L. Aranovich & M.D. Donohue. (2008) Monte Carlo simulations of phase transitions and adsorption isotherm discontinuities on surface compression. Journal of Colloid and Interface Science 324:1-2, pages 9-14.
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A. A. Vanin, K. Rul, E. M. Piotrovskaya & E. N. Brodskaya. (2006) Computer simulation of the adsorption of methane, nitrogen, and mixtures thereof in pores of a lamellar carbon adsorbent. Russian Journal of Physical Chemistry 80:8, pages 1289-1294.
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Shizhong Yang, Lizhi Ouyang, James M. Phillips & W. Y. Ching. (2006) Density-functional calculation of methane adsorption on graphite (0001). Physical Review B 73:16.
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Giovanni Garberoglio, Anastasios I. Skoulidas & J. Karl Johnson. (2005) Adsorption of Gases in Metal Organic Materials:  Comparison of Simulations and Experiments. The Journal of Physical Chemistry B 109:27, pages 13094-13103.
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Wei Shi & J. Karl Johnson. (2003) Gas Adsorption on Heterogeneous Single-Walled Carbon Nanotube Bundles. Physical Review Letters 91:1.
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Anastasios I. Skoulidas, David M. Ackerman, J. Karl Johnson & David S. Sholl. (2002) Rapid Transport of Gases in Carbon Nanotubes. Physical Review Letters 89:18.
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F. Cuadros, A. Mulero, L. Morala & V. Gómez-Serrano. (2001) Isosteric Heat for Monolayer Adsorption Obtained from Two-Dimensional Equations of State. Langmuir 17:5, pages 1576-1581.
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Abhijit V. Shevade, Shaoyi Jiang & Keith E. Gubbins. (2000) Molecular simulation study of water–methanol mixtures in activated carbon pores. The Journal of Chemical Physics 113:16, pages 6933-6942.
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Erich A. Müller, Francisco R. Hung & Keith E. Gubbins. (2000) Adsorption of Water Vapor−Methane Mixtures on Activated Carbons. Langmuir 16:12, pages 5418-5424.
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Ravi Radhakrishnan, Keith E. Gubbins, Ayumi Watanabe & Katsumi Kaneko. (1999) Freezing of simple fluids in microporous activated carbon fibers: Comparison of simulation and experiment. The Journal of Chemical Physics 111:19, pages 9058-9067.
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J. Chakrabarti & P. J. A. M. Kerkhof. (1999) Surface-induced ordering of a molecular fluid of flat hexagonal structure in a narrow graphite slit. Physical Review E 60:1, pages 500-503.
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Ramkumar Balasundaram, Shaoyi Jiang & James Belak. (1999) Structural and rheological properties of n-decane confined between graphite surfaces. Chemical Engineering Journal 74:1-2, pages 117-127.
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Shaoyi Jiang & James F. Belak. 1999. Molecular Dynamics - From Classical to Quantum Methods. Molecular Dynamics - From Classical to Quantum Methods 629 659 .
Yosihito Kitayama, Yosinobll Sakai & Hiromu Asada. (2016) Response of the Surface Phase Transition to an Abrupt Pressure Change: Comparative Study of the 2D Gas–Liquid and 2D Fluid–Solid Phase Transitions. Adsorption Science & Technology 16:5, pages 391-404.
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Reinhard Hentschke. (2003) Molecular modeling of adsorption and ordering at solid interfaces. Macromolecular Theory and Simulations 6:2, pages 287-316.
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Minoru Miyahara & Keith E. Gubbins. (1997) Freezing/melting phenomena for Lennard-Jones methane in slit pores: A Monte Carlo study. The Journal of Chemical Physics 106:7, pages 2865-2880.
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E. M. Aydt & R. Hentschke. (2010) Quantitative Molecular Dynamics Simulation of High Pressure Adsorption Isotherms of Methane on Graphite. Berichte der Bunsengesellschaft für physikalische Chemie 101:1, pages 79-83.
Crossref
W. A. Steele. (1996) Monolayers of Linear Molecules Adsorbed on the Graphite Basal Plane:  Structures and Intermolecular Interactions. Langmuir 12:1, pages 145-153.
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