Predicting vapor liquid equilibria using density functional theory: A case study of argon

Goel, Himanshu; Ling, Sanliang; Ellis, Breanna Nicole; Taconi, Anna; Slater, Ben; Rai, Neeraj

doi:10.1063/1.5025726

Title: Predicting vapor liquid equilibria using density functional theory: A case study of argon

Journal Article · Tue Jun 12 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5025726· OSTI ID:1543859

Goel, Himanshu ^[1];

^[2]; Ellis, Breanna Nicole ^[1]; Taconi, Anna ^[1]; Slater, Ben ^[3];

^[1]

Mississippi State Univ., Mississippi State, MS (United States)
Univ. College London, London (United Kingdom); Univ. of Nottingham, Nottingham (United Kingdom)
Univ. College London, London (United Kingdom)

Predicting vapor liquid equilibria (VLE) of molecules governed by weak van der Waals (vdW) interactions using the first principles approach is a significant challenge. Due to the poor scaling of the post Hartree-Fock wave function theory with system size/basis functions, the Kohn-Sham density functional theory (DFT) is preferred for systems with a large number of molecules. However, traditional DFT cannot adequately account for medium to long range correlations which are necessary for modeling vdW interactions. Recent developments in DFT such as dispersion corrected models and nonlocal van der Waals functionals have attempted to address this weakness with a varying degree of success. In this work, we predict the VLE of argon and assess the performance of several density functionals and the second order Møller-Plesset perturbation theory (MP2) by determining critical and structural properties via first principles Monte Carlo simulations. PBE-D3, BLYP-D3, and rVV10 functionals were used to compute vapor liquid coexistence curves, while PBE0-D3, M06-2X-D3, and MP2 were used for computing liquid density at a single state point. Here, the performance of the PBE-D3 functional for VLE is superior to other functionals (BLYP-D3 and rVV10). At T = 85 K and P = 1 bar, MP2 performs well for the density and structural features of the first solvation shell in the liquid phase.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543859

Alternate ID(s):: OSTI ID: 1441250

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 22; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 9 works

Citation information provided by
Web of Science

References (100)

Molecular Dynamics Simulation of Liquid Water: Hybrid Density Functionals ^† Todorova, Teodora; Seitsonen, Ari P.; Hutter, Jürg The Journal of Physical Chemistry B, Vol. 110, Issue 8 https://doi.org/10.1021/jp055127v	journal	March 2006
Random-phase approximation correlation methods for molecules and solids Heßelmann, A.; Görling, A. Molecular Physics, Vol. 109, Issue 21 https://doi.org/10.1080/00268976.2011.614282	journal	November 2011
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Semiempirical hybrid density functional with perturbative second-order correlation Grimme, Stefan The Journal of Chemical Physics, Vol. 124, Issue 3 https://doi.org/10.1063/1.2148954	journal	January 2006
Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory McGrath, Matthew J.; Kuo, I. -F. Will; Ghogomu, Julius N. The Journal of Physical Chemistry B, Vol. 115, Issue 40 https://doi.org/10.1021/jp205072v	journal	October 2011
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Vosko, S. H.; Wilk, L.; Nusair, M. Canadian Journal of Physics, Vol. 58, Issue 8 https://doi.org/10.1139/p80-159	journal	August 1980
Molecular Dynamics Simulation of Argon, Krypton, and Xenon Using Two-Body and Three-Body Intermolecular Potentials Goharshadi, Elaheh K.; Abbaspour, Mohsen Journal of Chemical Theory and Computation, Vol. 2, Issue 4 https://doi.org/10.1021/ct060039f	journal	May 2006
Jacob’s ladder of density functional approximations for the exchange-correlation energy Perdew, John P. Density functional theory and its application to materials, AIP Conference Proceedings https://doi.org/10.1063/1.1390175	conference	January 2001
Argon pair potential at basis set and excitation limits Patkowski, Konrad; Szalewicz, Krzysztof The Journal of Chemical Physics, Vol. 133, Issue 9 https://doi.org/10.1063/1.3478513	journal	September 2010
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble Panagiotopoulos, Athanassios Z. Molecular Physics, Vol. 61, Issue 4 https://doi.org/10.1080/00268978700101491	journal	July 1987
Self-Consistent Polarization Density Functional Theory: Application to Argon ^† Maerzke, Katie A.; Murdachaew, Garold; Mundy, Christopher J. The Journal of Physical Chemistry A, Vol. 113, Issue 10 https://doi.org/10.1021/jp808767y	journal	March 2009
Isotherms of argon between 0°c and 150°c and pressures up to 2900 atmospheres Michels, A.; Wijker, Hub; Wijker, Hk Physica, Vol. 15, Issue 7 https://doi.org/10.1016/0031-8914(49)90119-6	journal	August 1949
Accurate description of van der Waals complexes by density functional theory including empirical corrections Grimme, Stefan Journal of Computational Chemistry, Vol. 25, Issue 12 https://doi.org/10.1002/jcc.20078	journal	January 2004
Nonlocal van der Waals functionals: The case of rare-gas dimers and solids Tran, Fabien; Hutter, Jürg The Journal of Chemical Physics, Vol. 138, Issue 20 https://doi.org/10.1063/1.4807332	journal	May 2013
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi Computer Physics Communications, Vol. 167, Issue 2 https://doi.org/10.1016/j.cpc.2004.12.014	journal	April 2005
Correlation problems in atomic and molecular systems III. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodst ?i?ek, J.; Paldus, J. International Journal of Quantum Chemistry, Vol. 5, Issue 4 https://doi.org/10.1002/qua.560050402	journal	July 1971
Argon in condensed phase: Quantitative calculations of structural, thermodynamic, and transport properties from pure theory Ermakova, Elena; Solca, Jan; Huber, Hanspeter The Journal of Chemical Physics, Vol. 102, Issue 12 https://doi.org/10.1063/1.469542	journal	March 1995
Vapor-liquid nucleation of argon: Exploration of various intermolecular potentials McGrath, Matthew J.; Ghogomu, Julius N.; Tsona, Narcisse T. The Journal of Chemical Physics, Vol. 133, Issue 8 https://doi.org/10.1063/1.3474945	journal	August 2010
The argon and krypton interatomic potentials revisited Aziz, Ronald A.; Slaman, M. J. Molecular Physics, Vol. 58, Issue 4 https://doi.org/10.1080/00268978600101501	journal	July 1986
Short-range correlations in nuclear wave functions Coester, F.; Kümmel, H. Nuclear Physics, Vol. 17 https://doi.org/10.1016/0029-5582(60)90140-1	journal	June 1960
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Accurate ab initio potential for argon dimer including highly repulsive region Patkowski, Konrad; Murdachaew, Garold; Fou, Cheng-Ming Molecular Physics, Vol. 103, Issue 15-16 https://doi.org/10.1080/00268970500130241	journal	August 2005
State-of-the-art correlated ab initio potential energy curves for heavy rare gas dimers: Ar2, Kr2, and Xe2 Slavı́ček, Petr; Kalus, René; Paška, Petr The Journal of Chemical Physics, Vol. 119, Issue 4 https://doi.org/10.1063/1.1582838	journal	July 2003
Assessing the accuracy of the van der Waals density functionals for rare-gas and small molecular systems Callsen, Martin; Hamada, Ikutaro Physical Review B, Vol. 91, Issue 19 https://doi.org/10.1103/physrevb.91.195103	journal	May 2015
Molecular simulation of the phase behavior of noble gases using accurate two-body and three-body intermolecular potentials Marcelli, Gianluca; Sadus, Richard J. The Journal of Chemical Physics, Vol. 111, Issue 4 https://doi.org/10.1063/1.479412	journal	July 1999
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water DiStasio, Robert A.; Santra, Biswajit; Li, Zhaofeng The Journal of Chemical Physics, Vol. 141, Issue 8 https://doi.org/10.1063/1.4893377	journal	August 2014
Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field Rai, Neeraj; Rafferty, Jake L.; Maiti, Amitesh Fluid Phase Equilibria, Vol. 260, Issue 2 https://doi.org/10.1016/j.fluid.2007.06.034	journal	November 2007
Challenges for Density Functional Theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200107z	journal	December 2011
Liquid Water from First Principles: Investigation of Different Sampling Approaches Kuo, I-Feng W.; Mundy, Christopher J.; McGrath, Matthew J. The Journal of Physical Chemistry B, Vol. 108, Issue 34 https://doi.org/10.1021/jp047788i	journal	August 2004
Random-phase approximation and its applications in computational chemistry and materials science Ren, Xinguo; Rinke, Patrick; Joas, Christian Journal of Materials Science, Vol. 47, Issue 21 https://doi.org/10.1007/s10853-012-6570-4	journal	June 2012
Probing the structural and dynamical properties of liquid water with models including non-local electron correlation Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost The Journal of Chemical Physics, Vol. 143, Issue 5 https://doi.org/10.1063/1.4927325	journal	August 2015
Kinetic energy density dependent approximations to the exchange energy Ernzerhof, Matthias; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 111, Issue 3 https://doi.org/10.1063/1.479374	journal	July 1999
Ab initio molecular dynamics using hybrid density functionals Guidon, Manuel; Schiffmann, Florian; Hutter, Jürg The Journal of Chemical Physics, Vol. 128, Issue 21 https://doi.org/10.1063/1.2931945	journal	June 2008
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections Grimme, Stefan Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2 https://doi.org/10.1002/wcms.30	journal	March 2011
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions Zhao, Yan; Schultz, Nathan E.; Truhlar, D. G. The Journal of Chemical Physics, Vol. 123, Issue 16 https://doi.org/10.1063/1.2126975	journal	October 2005
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Computer simulations of vapor–liquid phase equilibria of n ‐alkanes Smit, Berend; Karaborni, Sami; Siepmann, J. Ilja The Journal of Chemical Physics, Vol. 102, Issue 5 https://doi.org/10.1063/1.469563	journal	February 1995
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Boys, S.F.; Bernardi, F. Molecular Physics, Vol. 19, Issue 4, p. 553-566 https://doi.org/10.1080/00268977000101561	journal	October 1970
Complete basis set limit second-order Møller–Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon Hermann, Andreas; Schwerdtfeger, Peter The Journal of Chemical Physics, Vol. 131, Issue 24 https://doi.org/10.1063/1.3279303	journal	December 2009
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications Řezáč, Jan; Hobza, Pavel Chemical Reviews, Vol. 116, Issue 9 https://doi.org/10.1021/acs.chemrev.5b00526	journal	March 2016
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
On the Clausius–Clapeyron Vapor Pressure Equation Velasco, S.; Román, F. L.; White, J. A. Journal of Chemical Education, Vol. 86, Issue 1 https://doi.org/10.1021/ed086p106	journal	January 2009
Vapor–liquid equilibria of water from first principles: comparison of density functionals and basis sets McGrath, M. J.; Siepmann, J. I.; Kuo, I. -F. W. Molecular Physics, Vol. 104, Issue 22-24 https://doi.org/10.1080/00268970601014781	journal	November 2006
Electron correlation methods based on the random phase approximation Eshuis, Henk; Bates, Jefferson E.; Furche, Filipp Theoretical Chemistry Accounts, Vol. 131, Issue 1 https://doi.org/10.1007/s00214-011-1084-8	journal	January 2012
The exchange-correlation potential in ab initio density functional theory Bartlett, Rodney J.; Grabowski, Ireneusz; Hirata, So The Journal of Chemical Physics, Vol. 122, Issue 3 https://doi.org/10.1063/1.1809605	journal	January 2005
NpT -ensemble Monte Carlo calculations for binary liquid mixtures McDonald, I. R. Molecular Physics, Vol. 23, Issue 1 https://doi.org/10.1080/00268977200100031	journal	January 1972
cp2k: atomistic simulations of condensed matter systems Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1 https://doi.org/10.1002/wcms.1159	journal	June 2013
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions Goerigk, Lars; Grimme, Stefan Journal of Chemical Theory and Computation, Vol. 7, Issue 2 https://doi.org/10.1021/ct100466k	journal	December 2010
A link between the two-body and three-body interaction energies of fluids from molecular simulation Marcelli, Gianluca; Sadus, Richard J. The Journal of Chemical Physics, Vol. 112, Issue 14 https://doi.org/10.1063/1.481199	journal	April 2000
Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory Schönherr, Mandes; Slater, Ben; Hutter, Jürg The Journal of Physical Chemistry B, Vol. 118, Issue 2 https://doi.org/10.1021/jp4103355	journal	January 2014
Nonlocal van der Waals density functional: The simpler the better Vydrov, Oleg A.; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 133, Issue 24 https://doi.org/10.1063/1.3521275	journal	December 2010
Density Functionals with Broad Applicability in Chemistry Zhao, Yan; Truhlar, Donald G. Accounts of Chemical Research, Vol. 41, Issue 2 https://doi.org/10.1021/ar700111a	journal	February 2008
Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost The Journal of Chemical Physics, Vol. 143, Issue 10 https://doi.org/10.1063/1.4919238	journal	September 2015
Configurational bias Monte Carlo: a new sampling scheme for flexible chains Siepmann, Jörn Ilja; Frenkel, Daan Molecular Physics, Vol. 75, Issue 1 https://doi.org/10.1080/00268979200100061	journal	January 1992
Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost Journal of Chemical Theory and Computation, Vol. 8, Issue 11 https://doi.org/10.1021/ct300531w	journal	September 2012
Using a classical potential as an efficient importance function for sampling from an ab initio potential Iftimie, Radu; Salahub, Dennis; Wei, Dongqing The Journal of Chemical Physics, Vol. 113, Issue 12 https://doi.org/10.1063/1.1289534	journal	January 2000
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields Van Vleet, Mary J.; Misquitta, Alston J.; Stone, Anthony J. Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00209	journal	July 2016
Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV Del Ben, Mauro; VandeVondele, Joost; Slater, Ben The Journal of Physical Chemistry Letters, Vol. 5, Issue 23 https://doi.org/10.1021/jz501985w	journal	November 2014
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects Schwabe, Tobias; Grimme, Stefan Physical Chemistry Chemical Physics, Vol. 8, Issue 38 https://doi.org/10.1039/b608478h	journal	January 2006
Phase Equilibria and Condensed Phase Properties of Fluorinated Alkanes via First Principles Simulations Goel, Himanshu; Windom, Zachary W.; Butler, Charles L. ChemistrySelect, Vol. 2, Issue 36 https://doi.org/10.1002/slct.201701972	journal	December 2017
Ab initio pair potential energy curve for the argon atom pair and thermophysical properties for the dilute argon gas. II. Thermophysical properties for low-density argon Vogel, Eckhard; Jäger, Benjamin; Hellmann, Robert Molecular Physics, Vol. 108, Issue 24 https://doi.org/10.1080/00268976.2010.507557	journal	December 2010
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
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules Murray, Éamonn D.; Lee, Kyuho; Langreth, David C. Journal of Chemical Theory and Computation, Vol. 5, Issue 10 https://doi.org/10.1021/ct900365q	journal	August 2009
Exploring the limits of gradient corrections in density functional theory Becke, Axel D. Journal of Computational Chemistry, Vol. 20, Issue 1 https://doi.org/10.1002/(sici)1096-987x(19990115)20:1<63::aid-jcc8>3.0.co;2-a	journal	January 1999
Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals Wan, Quan; Spanu, Leonardo; Gygi, Francois The Journal of Physical Chemistry Letters, Vol. 5, Issue 15 https://doi.org/10.1021/jz501168p	journal	July 2014
Simulating Fluid-Phase Equilibria of Water from First Principles ^† McGrath, Matthew J.; Siepmann, J. Ilja; Kuo, I-Feng W. The Journal of Physical Chemistry A, Vol. 110, Issue 2 https://doi.org/10.1021/jp0535947	journal	January 2006
Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost Journal of Chemical Theory and Computation, Vol. 9, Issue 6 https://doi.org/10.1021/ct4002202	journal	May 2013
The van der Waals potentials between all the rare gas atoms from He to Rn Tang, K. T.; Toennies, J. P. The Journal of Chemical Physics, Vol. 118, Issue 11 https://doi.org/10.1063/1.1543944	journal	March 2003
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Vacuum ultraviolet laser spectroscopy. V. Rovibronic spectra of Ar ₂ and constants of the ground and excited states Herman, P. R.; LaRocque, P. E.; Stoicheff, B. P. The Journal of Chemical Physics, Vol. 89, Issue 8 https://doi.org/10.1063/1.454794	journal	October 1988
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits Perdew, John P.; Ruzsinszky, Adrienn; Tao, Jianmin The Journal of Chemical Physics, Vol. 123, Issue 6 https://doi.org/10.1063/1.1904565	journal	August 2005
Computer simulations in the Gibbs ensemble Smit, B.; De Smedt, Ph.; Frenkel, D. Molecular Physics, Vol. 68, Issue 4 https://doi.org/10.1080/00268978900102641	journal	November 1989
Bound states of a many-particle system Coester, F. Nuclear Physics, Vol. 7 https://doi.org/10.1016/0029-5582(58)90280-3	journal	June 1958
Many-Body Effects on the Thermodynamics of Fluids, Mixtures, and Nanoconfined Fluids Desgranges, Caroline; Delhommelle, Jerome Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00693	journal	October 2015
The random phase approximation applied to ice Macher, M.; Klimeš, J.; Franchini, C. The Journal of Chemical Physics, Vol. 140, Issue 8 https://doi.org/10.1063/1.4865748	journal	February 2014
Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo The Journal of Physical Chemistry B, Vol. 120, Issue 30 https://doi.org/10.1021/acs.jpcb.6b03876	journal	July 2016
Ab initio pair potential energy curve for the argon atom pair and thermophysical properties of the dilute argon gas. I. Argon–argon interatomic potential and rovibrational spectra Jäger, Benjamin; Hellmann, Robert; Bich, Eckard Molecular Physics, Vol. 107, Issue 20 https://doi.org/10.1080/00268970903213305	journal	October 2009
Performance of density functionals for modeling vapor liquid equilibria of CO ₂ and SO ₂ Goel, Himanshu; Windom, Zachary W.; Jackson, Amber A. Journal of Computational Chemistry, Vol. 39, Issue 8 https://doi.org/10.1002/jcc.25123	journal	November 2017
Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds Rai, Neeraj; Siepmann, J. Ilja The Journal of Physical Chemistry B, Vol. 111, Issue 36 https://doi.org/10.1021/jp073586l	journal	September 2007
Random-Phase Approximation Methods Chen, Guo P.; Voora, Vamsee K.; Agee, Matthew M. Annual Review of Physical Chemistry, Vol. 68, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112308	journal	May 2017
Computational studies on thermodynamic properties, effective diameters, and free volume of argon using an ab initio potential Eskandari Nasrabad, Afshin; Laghaei, Rozita The Journal of Chemical Physics, Vol. 125, Issue 8 https://doi.org/10.1063/1.2338310	journal	August 2006
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional Ernzerhof, Matthias; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 110, Issue 11 https://doi.org/10.1063/1.478401	journal	March 1999
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory Klimeš, Jiří; Michaelides, Angelos The Journal of Chemical Physics, Vol. 137, Issue 12 https://doi.org/10.1063/1.4754130	journal	September 2012
Vapor Liquid Equilibria of Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density Functionals Goel, Himanshu; Butler, Charles L.; Windom, Zachary W. Journal of Chemical Theory and Computation, Vol. 12, Issue 7 https://doi.org/10.1021/acs.jctc.6b00305	journal	June 2016
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost Journal of Chemical Theory and Computation, Vol. 6, Issue 8 https://doi.org/10.1021/ct1002225	journal	July 2010
First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals Zhang, Cui; Donadio, Davide; Gygi, François Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct2000952	journal	March 2011
A Set of Molecular Models for Symmetric Quadrupolar Fluids Vrabec, Jadran; Stoll, Jürgen; Hasse, Hans The Journal of Physical Chemistry B, Vol. 105, Issue 48 https://doi.org/10.1021/jp012542o	journal	December 2001
Ab initio interatomic potentials and the thermodynamic properties of fluids Vlasiuk, Maryna; Sadus, Richard J. The Journal of Chemical Physics, Vol. 147, Issue 2 https://doi.org/10.1063/1.4991012	journal	July 2017
Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory Del Ben, Mauro; Schönherr, Mandes; Hutter, Jürg The Journal of Physical Chemistry Letters, Vol. 4, Issue 21 https://doi.org/10.1021/jz401931f	journal	October 2013
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods Čížek, Jiří The Journal of Chemical Physics, Vol. 45, Issue 11 https://doi.org/10.1063/1.1727484	journal	December 1966
Climbing the ladder of density functional approximations Perdew, John P. MRS Bulletin, Vol. 38, Issue 9 https://doi.org/10.1557/mrs.2013.178	journal	September 2013
Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals Gaiduk, Alex P.; Gygi, François; Galli, Giulia The Journal of Physical Chemistry Letters, Vol. 6, Issue 15 https://doi.org/10.1021/acs.jpclett.5b00901	journal	July 2015
Monte Carlo simulations using sampling from an approximate potential Gelb, Lev D. The Journal of Chemical Physics, Vol. 118, Issue 17 https://doi.org/10.1063/1.1563597	journal	May 2003
A novel form for the exchange-correlation energy functional Van Voorhis, Troy; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 109, Issue 2 https://doi.org/10.1063/1.476577	journal	July 1998
Predicting vapor-liquid phase equilibria with augmented ab initio interatomic potentials Vlasiuk, Maryna; Sadus, Richard J. The Journal of Chemical Physics, Vol. 146, Issue 24 https://doi.org/10.1063/1.4986917	journal	June 2017
Perspective: How good is DFT for water? Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos The Journal of Chemical Physics, Vol. 144, Issue 13 https://doi.org/10.1063/1.4944633	journal	April 2016

Similar Records

Performance of density functionals for modeling vapor liquid equilibria of CO₂ and SO₂

Journal Article · Tue Nov 21 00:00:00 EST 2017 · Journal of Computational Chemistry · OSTI ID:1543859

Goel, Himanshu; Windom, Zachary W.; Jackson, Amber A.; +1 more

Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO{sub 2}-benzene complex

Journal Article · Fri Mar 14 00:00:00 EDT 2014 · Journal of Chemical Physics · OSTI ID:1543859

Witte, Jonathon; Head-Gordon, Martin

Long-range dispersion-corrected density functional for noncovalent interactions

Journal Article · Sun Oct 20 00:00:00 EDT 2019 · International Journal of Modern Physics B · OSTI ID:1543859

Tang, Hong; Tao, Jianmin

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemistry
Physics

Title: Predicting vapor liquid equilibria using density functional theory: A case study of argon

Citation Formats

References (100)

Similar Records

Related Subjects