System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

Moultos, Othonas A.; Zhang, Yong; Tsimpanogiannis, Ioannis N.; Economou, Ioannis G.; Maginn, Edward J.

doi:10.1063/1.4960776

Title: System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

Journal Article · Wed Aug 17 00:00:00 EDT 2016 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4960776· OSTI ID:1297262

Moultos, Othonas A. ^[1]; Zhang, Yong ^[2]; Tsimpanogiannis, Ioannis N. ^[3];

^[1];

^[2]

Chemical Engineering Program, Texas A&M University at Qatar, P.O. Box 23847, Doha, Qatar
Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, USA
Chemical Engineering Program, Texas A&M University at Qatar, P.O. Box 23847, Doha, Qatar, Environmental Research Laboratory, National Center for Scientific Research “Demokritos,” 15310 Aghia Paraskevi Attikis, Greece

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1297262

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 145 Journal Issue: 7; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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References (45)

Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes Stubbs, John M.; Potoff, Jeffrey J.; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 108, Issue 45 https://doi.org/10.1021/jp049459w	journal	November 2004
Diffusion: Mass Transfer in Fluid Systems Cussler, E. L. https://doi.org/10.1017/CBO9780511805134	book	January 2009
Unified approach to the self-diffusion coefficients of dense fluids over wide ranges of temperature and pressure—hard-sphere, square-well, Lennard–Jones and real substances Liu, Hongqin; Silva, Carlos M.; Macedo, Eugénia A. Chemical Engineering Science, Vol. 53, Issue 13 https://doi.org/10.1016/S0009-2509(98)00036-0	journal	July 1998
How mixing tetraglyme with the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide changes volumetric and transport properties: An experimental and computational study Sharma, Akash; Zhang, Yong; Gohndrone, Thomas Chemical Engineering Science, Vol. 159 https://doi.org/10.1016/j.ces.2016.05.006	journal	February 2017
Explicit expressions of self-diffusion coefficient, shear viscosity, and the Stokes-Einstein relation for binary mixtures of Lennard-Jones liquids Ohtori, Norikazu; Ishii, Yoshiki The Journal of Chemical Physics, Vol. 143, Issue 16 https://doi.org/10.1063/1.4934627	journal	October 2015
On the molecular diffusion coefficients of dissolved , and and their dependence on isotopic mass Zeebe, Richard E. Geochimica et Cosmochimica Acta, Vol. 75, Issue 9 https://doi.org/10.1016/j.gca.2011.02.010	journal	May 2011
Self‐diffusion in the compressed fluid lower alkanes: Methane, ethane, and propane Greiner‐Schmid, A.; Wappmann, S.; Has, M. The Journal of Chemical Physics, Vol. 94, Issue 8 https://doi.org/10.1063/1.460474	journal	April 1991
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems Darden, Tom; York, Darrin; Pedersen, Lee The Journal of Chemical Physics, Vol. 98, Issue 12 https://doi.org/10.1063/1.464397	journal	June 1993
Molecular Simulation of CO2- and CO3-Brine-Mineral Systems Hamm, L. M.; Bourg, I. C.; Wallace, A. F. Reviews in Mineralogy and Geochemistry, Vol. 77, Issue 1 https://doi.org/10.2138/rmg.2013.77.6	journal	January 2013
Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method Zhang, Yong; Otani, Akihito; Maginn, Edward J. Journal of Chemical Theory and Computation, Vol. 11, Issue 8 https://doi.org/10.1021/acs.jctc.5b00351	journal	July 2015
Atomistic Molecular Dynamics Simulations of CO ₂ Diffusivity in H ₂ O for a Wide Range of Temperatures and Pressures Moultos, Othonas A.; Tsimpanogiannis, Ioannis N.; Panagiotopoulos, Athanassios Z. The Journal of Physical Chemistry B, Vol. 118, Issue 20 https://doi.org/10.1021/jp502380r	journal	May 2014
Estimating Error in Diffusion Coefficients Derived from Molecular Dynamics Simulations Pranami, Gaurav; Lamm, Monica H. Journal of Chemical Theory and Computation, Vol. 11, Issue 10 https://doi.org/10.1021/acs.jctc.5b00574	journal	September 2015
Gaussian-Charge Polarizable and Nonpolarizable Models for CO ₂ Jiang, Hao; Moultos, Othonas A.; Economou, Ioannis G. The Journal of Physical Chemistry B, Vol. 120, Issue 5 https://doi.org/10.1021/acs.jpcb.5b11701	journal	February 2016
Self-Diffusion in Molecular Fluids and Noble Gases: Available Data Suárez-Iglesias, Octavio; Medina, Ignacio; Sanz, María de los Ángeles Journal of Chemical & Engineering Data, Vol. 60, Issue 10 https://doi.org/10.1021/acs.jced.5b00323	journal	September 2015
Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking Martínez, José Mario; Martínez, Leandro Journal of Computational Chemistry, Vol. 24, Issue 7 https://doi.org/10.1002/jcc.10216	journal	May 2003
Universal correlation of self-diffusion coefficients of model and real fluids based on residual entropy scaling law Vaz, Raquel V.; Magalhães, Ana L.; Fernandes, Daniel L. A. Chemical Engineering Science, Vol. 79 https://doi.org/10.1016/j.ces.2012.05.006	journal	September 2012
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions Yeh, In-Chul; Hummer, Gerhard The Journal of Physical Chemistry B, Vol. 108, Issue 40 https://doi.org/10.1021/jp0477147	journal	October 2004
GROMACS 3.0: a package for molecular simulation and trajectory analysis Lindahl, Erik; Hess, Berk; van der Spoel, David Journal of Molecular Modeling, Vol. 7, Issue 8 https://doi.org/10.1007/s008940100045	journal	August 2001
Atomistic molecular dynamics simulations of H ₂ O diffusivity in liquid and supercritical CO ₂ Moultos, Othonas A.; Orozco, Gustavo A.; Tsimpanogiannis, Ioannis N. Molecular Physics, Vol. 113, Issue 17-18 https://doi.org/10.1080/00268976.2015.1023224	journal	March 2015
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Tracer diffusion in hard sphere fluids from molecular to hydrodynamic regimes Sokolovskii, R. O.; Thachuk, M.; Patey, G. N. The Journal of Chemical Physics, Vol. 125, Issue 20 https://doi.org/10.1063/1.2397074	journal	November 2006
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress Shinoda, Wataru; Shiga, Motoyuki; Mikami, Masuhiro Physical Review B, Vol. 69, Issue 13 https://doi.org/10.1103/physrevb.69.134103	journal	April 2004
System size dependence of the diffusion coefficient in a simple liquid Fushiki, M. Physical Review E, Vol. 68, Issue 2 https://doi.org/10.1103/PhysRevE.68.021203	journal	August 2003
Polymorphic transitions in single crystals: A new molecular dynamics method Parrinello, M.; Rahman, A. Journal of Applied Physics, Vol. 52, Issue 12 https://doi.org/10.1063/1.328693	journal	December 1981
Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation Guevara-Carrion, Gabriela; Vrabec, Jadran; Hasse, Hans The Journal of Chemical Physics, Vol. 134, Issue 7 https://doi.org/10.1063/1.3515262	journal	February 2011
Molecular dynamics simulation of the effect of bond flexibility on the transport properties of water Raabe, Gabriele; Sadus, Richard J. The Journal of Chemical Physics, Vol. 137, Issue 10 https://doi.org/10.1063/1.4749382	journal	September 2012
Densities and Viscosities of Seven Glycol Ethers from 288.15 K to 343.15 K Ku, Hsu-Chen; Tu, Chein-Hsiun Journal of Chemical & Engineering Data, Vol. 45, Issue 2 https://doi.org/10.1021/je990281u	journal	March 2000
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes Martin, Marcus G.; Siepmann, J. Ilja https://doi.org/10.1021/jp972543+		March 1998
On the periodic fundamental solutions of the Stokes equations and their application to viscous flow past a cubic array of spheres Hasimoto, H. Journal of Fluid Mechanics, Vol. 5, Issue 02 https://doi.org/10.1017/S0022112059000222	journal	February 1959
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen Potoff, Jeffrey J.; Siepmann, J. Ilja AIChE Journal, Vol. 47, Issue 7, p. 1676-1682 https://doi.org/10.1002/aic.690470719	journal	July 2001
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
Self-Diffusion Coefficient of the Hard-Sphere Fluid: System Size Dependence and Empirical Correlations Heyes, D. M.; Cass, M. J.; Powles, J. G. The Journal of Physical Chemistry B, Vol. 111, Issue 6 https://doi.org/10.1021/jp067373s	journal	February 2007
Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids Borodin, Oleg The Journal of Physical Chemistry B, Vol. 113, Issue 33 https://doi.org/10.1021/jp905220k	journal	August 2009
Stokes-Einstein relation for pure simple fluids Cappelezzo, M.; Capellari, C. A.; Pezzin, S. H. The Journal of Chemical Physics, Vol. 126, Issue 22 https://doi.org/10.1063/1.2738063	journal	June 2007
Density, viscosity, and solubility of carbon dioxide in glymes Kodama, Daisuke; Kanakubo, Mitsuhiro; Kokubo, Masaki Fluid Phase Equilibria, Vol. 302, Issue 1-2 https://doi.org/10.1016/j.fluid.2010.08.014	journal	March 2011
Computational studies of ionic liquids: Size does matter and time too Gabl, Sonja; Schröder, Christian; Steinhauser, Othmar The Journal of Chemical Physics, Vol. 137, Issue 9 https://doi.org/10.1063/1.4748352	journal	September 2012
Development and testing of a general amber force field Wang, Junmei; Wolf, Romain M.; Caldwell, James W. Journal of Computational Chemistry, Vol. 25, Issue 9 https://doi.org/10.1002/jcc.20035	journal	January 2004
A smooth particle mesh Ewald method Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470117	journal	November 1995
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Molecular dynamics simulation of a polymer chain in solution Dünweg, Burkhard; Kremer, Kurt The Journal of Chemical Physics, Vol. 99, Issue 9 https://doi.org/10.1063/1.465445	journal	November 1993
Diffusion in bulk liquids: finite-size effects in anisotropic systems Botan, Alexandru; Marry, Virginie; Rotenberg, Benjamin Molecular Physics, Vol. 113, Issue 17-18 https://doi.org/10.1080/00268976.2015.1021730	journal	March 2015
System size effects on calculation of the viscosity of extended molecules Bernardi, Stefano; Brookes, Sarah J.; Searles, Debra J. Chemical Engineering Science, Vol. 121 https://doi.org/10.1016/j.ces.2014.08.040	journal	January 2015
Effect of the computational domain size and shape on the self-diffusion coefficient in a Lennard-Jones liquid Kikugawa, Gota; Ando, Shotaro; Suzuki, Jo The Journal of Chemical Physics, Vol. 142, Issue 2 https://doi.org/10.1063/1.4905545	journal	January 2015
Transport properties of carbon dioxide and methane from molecular dynamics simulations Aimoli, C. G.; Maginn, E. J.; Abreu, C. R. A. The Journal of Chemical Physics, Vol. 141, Issue 13 https://doi.org/10.1063/1.4896538	journal	October 2014

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