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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 92, 1997 - Issue 6
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Original Articles

Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation

Pages 973-996 | Published online: 03 Dec 2010

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Read on this site (27)

A. Rahbari, R. Hens, M. Ramdin, O. A. Moultos, D. Dubbeldam & T. J. H. Vlugt. (2021) Recent advances in the continuous fractional component Monte Carlo methodology. Molecular Simulation 47:10-11, pages 804-823.
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Andrew J. Schultz & David A. Kofke. (2021) Identifying and estimating bias in overlap-sampling free-energy calculations. Molecular Simulation 47:5, pages 379-389.
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Tyler R. Josephson, Ramanish Singh, Mona S. Minkara, Evgenii O. Fetisov & J. Ilja Siepmann. (2019) Partial molar properties from molecular simulation using multiple linear regression. Molecular Physics 117:23-24, pages 3589-3602.
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Garrett E. Long, Pratik Dhakal, Bryce N. Redeker & Andrew S. Paluch. (2019) Using limiting activity coefficients to efficiently evaluate the ability of fixed-charge force fields to model miscible water plus cosolvent mixtures. Molecular Simulation 45:4-5, pages 322-335.
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A. Rahbari, R. Hens, I. K. Nikolaidis, A. Poursaeidesfahani, M. Ramdin, I. G. Economou, O. A. Moultos, D. Dubbeldam & T. J. H. Vlugt. (2018) Computation of partial molar properties using continuous fractional component Monte Carlo. Molecular Physics 116:21-22, pages 3331-3344.
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Ahmadreza Rahbari, Ali Poursaeidesfahani, Ariana Torres-Knoop, David Dubbeldam & Thijs J. H. Vlugt. (2018) Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo. Molecular Simulation 44:5, pages 405-414.
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Jeremy R. Phifer, Courtney E. Cox, Larissa Ferreira da Silva, Gabriel Gonçalves Nogueira, Ana Karolyne Pereira Barbosa, Ryan T. Ley, Samantha M. Bozada, Elizabeth J. O’Loughlin & Andrew S. Paluch. (2017) Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations. Molecular Physics 115:9-12, pages 1286-1300.
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Miranda R. Caudle, Courtney E. Cox, Ran T. Ley & Andrew S. Paluch. (2017) A molecular study of the wastewater contaminants atenolol and atrazine in 1-n-butyl-3-methylimidazolium based ionic liquids for potential treatment applications. Molecular Physics 115:9-12, pages 1264-1273.
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Stefan Boresch & H. Lee Woodcock. (2017) Convergence of single-step free energy perturbation. Molecular Physics 115:9-12, pages 1200-1213.
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Aleksandar Y. Mehandzhiyski & Brian A. Grimes. (2016) Calculation of the probability for ionic association and dissociation reactions by molecular dynamics and umbrella sampling. Molecular Physics 114:11, pages 1806-1812.
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AndrewJ. Schultz, NathanielS. Barlow, Vipin Chaudhary & DavidA. Kofke. (2013) Mayer Sampling Monte Carlo calculation of virial coefficients on graphics processors. Molecular Physics 111:4, pages 535-543.
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VictorB. Luzhkov. (2012) Free-energy molecular simulations of the inclusion complex of Ne with fullerene C60 in water. Molecular Simulation 38:4, pages 326-332.
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D. A. Kofke. (2006) On the sampling requirements for exponential-work free-energy calculations. Molecular Physics 104:22-24, pages 3701-3708.
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S. V. Burov, P. N. Vorontsov-Velyaminov & E. M. Piotrovskaya. (2006) Free energy calculations of spherical and cylindrical micelles using Monte Carlo expanded ensemble method. Molecular Physics 104:22-24, pages 3675-3679.
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S. V. Burov, P. N. Vorontsov-Velyaminov & E. M. Piotrovskaya. (2006) New version of Monte Carlo expanded ensemble method for precise calculations of free energy difference. Molecular Simulation 32:6, pages 437-442.
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M. Krishnamurthy, S. Murad & J. D. Olson. (2006) Molecular dynamics simulation of Henry's constant of argon, nitrogen, methane and oxygen in ethylene oxide. Molecular Simulation 32:1, pages 11-16.
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M. B. Sweatman & N. Quirke. (2005) Modelling gas mixture adsorption in active carbons. Molecular Simulation 31:9, pages 667-681.
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David A. Kofke. (2004) Getting the most from molecular simulation. Molecular Physics 102:4, pages 405-420.
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M.B. Sweatman & N. Quirke. (2004) Simulating Fluid–Solid Equilibrium with the Gibbs Ensemble. Molecular Simulation 30:1, pages 23-28.
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SANDEEP TRIPATHI & WALTERG. CHAPMAN. (2003) An algorithm for calculating the chemical potential in associating and reacting fluids. Molecular Physics 101:8, pages 1199-1209.
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P. UNGERER, A. BOUTIN & A.H. FUCHS. (2001) Direct calculation of bubble points for alkane mixtures by molecular simulation. Molecular Physics 99:17, pages 1423-1434.
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MARTIN STRNAD & IVO NEZBEDA. (2000) Parallelized sampling of the Gibbs ensemble. Molecular Physics 98:22, pages 1887-1894.
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PHILIPPE UNGERER, ANNE BOUTIN & ALAINH. FUCHS. (1999) Direct calculation of bubble points by Monte Carlo simulation. Molecular Physics 97:4, pages 523-539.
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Martin Strnada & Ivo Nezbeda. (1999) An Extended Gibbs Ensemble. Molecular Simulation 22:3, pages 183-198.
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GEORGIOSC. BOULOUGOURIS, IOANNISG. ECONOMOU & DOROSN. THEODOROU. (1999) On the calculation of the chemical potential using the particle deletion scheme. Molecular Physics 96:6, pages 905-913.
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S. LABIK, V. JIRASEK, A. MALIJEVSKY & W. R. SMITH. (1998) Modifications of the SP-MC method for the computer simulation of chemical potentials: ternary mixtures of fused hard sphere fluids. Molecular Physics 94:2, pages 385-393.
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Miranda R. Caudle, Jason E. Thompson & Andrew S. Paluch. (2023) Molecular modeling of 1-butyl-3-methylimidazolium based ionic liquids for potential applications in the desulfurization of diesel fuel. Journal of Ionic Liquids 3:2, pages 100071.
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Adam Edward Stones & Dirk G. A. L. Aarts. (2023) Measuring many-body distribution functions in fluids using test-particle insertion. The Journal of Chemical Physics 159:19.
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Clara D. Christ & Wilfred F. van Gunsteren. (2009) Simple, Efficient, and Reliable Computation of Multiple Free Energy Differences from a Single Simulation: A Reference Hamiltonian Parameter Update Scheme for Enveloping Distribution Sampling (EDS). Journal of Chemical Theory and Computation 5:2, pages 276-286.
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Francisco J. Martínez-Veracoechea & Fernando A. Escobedo. (2008) Variance Minimization of Free Energy Estimates from Optimized Expanded Ensembles. The Journal of Physical Chemistry B 112:27, pages 8120-8128.
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Clara D. Christ & Wilfred F. van Gunsteren. (2008) Multiple free energies from a single simulation: Extending enveloping distribution sampling to nonoverlapping phase-space distributions. The Journal of Chemical Physics 128:17.
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Martin B. Sweatman, Alexander A. Atamas & Jean-Marc Leyssale. (2008) The self-referential method combined with thermodynamic integration. The Journal of Chemical Physics 128:6.
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A. Malijevský & J. Kolafa. 2008. Theory and Simulation of Hard-Sphere Fluids and Related Systems. Theory and Simulation of Hard-Sphere Fluids and Related Systems 27 36 .
Fernando A. Escobedo. (2007) Optimized expanded ensembles for simulations involving molecular insertions and deletions. II. Open systems. The Journal of Chemical Physics 127:17.
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Fernando A. Escobedo & Francisco J. Martínez-Veracoechea. (2007) Optimized expanded ensembles for simulations involving molecular insertions and deletions. I. Closed systems. The Journal of Chemical Physics 127:17.
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Jeffrey R. Errington & David A. Kofke. (2007) Calculation of surface tension via area sampling. The Journal of Chemical Physics 127:17.
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Rustam Z. Khaliullin, Martin Head-Gordon & Alexis T. Bell. (2007) Theoretical Study of Solvent Effects on the Thermodynamics of Iron(III) [Tetrakis(pentafluorophenyl)]porphyrin Chloride Dissociation. The Journal of Physical Chemistry B 111:37, pages 10992-10998.
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Tamás Kristóf & Gábor Rutkai. (2007) Chemical potential calculations by thermodynamic integration with separation shifting in adaptive sampling Monte Carlo simulations. Chemical Physics Letters 445:1-3, pages 74-78.
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Donghong Min, Hongzhi Li, Guohui Li, Ryan Bitetti-Putzer & Wei Yang. (2007) Synergistic approach to improve “alchemical” free energy calculation in rugged energy surface. The Journal of Chemical Physics 126:14.
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Hongzhi Li & Wei Yang. (2007) Sampling enhancement for the quantum mechanical potential based molecular dynamics simulations: A general algorithm and its extension for free energy calculation on rugged energy surface. The Journal of Chemical Physics 126:11.
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Guy J. Gloor, George Jackson, Felipe J. Blas & Enrique de Miguel. (2005) Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials. The Journal of Chemical Physics 123:13.
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Eric C. Cichowski, Todd R. Schmidt & Jeffrey R. Errington. (2005) Determination of Henry's law constants through transition matrix Monte Carlo simulation. Fluid Phase Equilibria 236:1-2, pages 58-65.
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Alexander V. Neimark & Aleksey Vishnyakov. (2005) A simulation method for the calculation of chemical potentials in small, inhomogeneous, and dense systems. The Journal of Chemical Physics 122:23.
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Di Wu & David A. Kofke. (2005) Rosenbluth-sampled nonequilibrium work method for calculation of free energies in molecular simulation. The Journal of Chemical Physics 122:20.
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David A. Kofke. (2005) Free energy methods in molecular simulation. Fluid Phase Equilibria 228-229, pages 41-48.
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Eirik F da Silva. (2004) Use of free energy simulations to predict infinite dilution activity coefficients. Fluid Phase Equilibria 221:1-2, pages 15-24.
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K. Magnus Åberg, Alexander P. Lyubartsev, Sven P. Jacobsson & Aatto Laaksonen. (2004) Determination of solvation free energies by adaptive expanded ensemble molecular dynamics. The Journal of Chemical Physics 120:8, pages 3770-3776.
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Nandou Lu, David A. Kofke & Thomas B. Woolf. (2004) Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods. Journal of Computational Chemistry 25:1, pages 28-40.
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Alexandr Malijevský, Stanislav Labík & Anatol Malijevský. (2004) Computer simulation of chemical potentials of ternary hard-sphere fluid mixtures. Phys. Chem. Chem. Phys. 6:8, pages 1742-1744.
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Scott J. Wierzchowski & David A. Kofke. (2003) Fugacity Coefficients of Saturated Water from Molecular Simulation. The Journal of Physical Chemistry B 107:46, pages 12808-12813.
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Michael Heying & David S. Corti. (2003) Determining chemical potentials within the small system grand ensemble. Fluid Phase Equilibria 204:2, pages 183-216.
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Canan Tunca & David M. Ford. (2002) Modeling Cage-to-Cage Dynamics of Adsorbates at Arbitrary Loadings with Dynamically Corrected Transition-State Theory. The Journal of Physical Chemistry B 106:42, pages 10982-10990.
Crossref
Tomonori Koda & Susumu Ikeda. (2002) Test of the scaled particle theory for aligned hard spherocylinders using Monte Carlo simulation. The Journal of Chemical Physics 116:13, pages 5825-5830.
Crossref
Jadran Vrabec, Matthias Kettler & Hans Hasse. (2002) Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion. Chemical Physics Letters 356:5-6, pages 431-436.
Crossref
C. Daniel Barnes & David A. Kofke. (2002) Self-referential method for calculation of the free energy of crystals by Monte Carlo simulation. Physical Review E 65:3.
Crossref
Anatoli Milischuk & Dmitry V. Matyushov. (2001) Dipole Solvation:  Nonlinear Effects, Density Reorganization, and the Breakdown of the Onsager Saturation Limit. The Journal of Physical Chemistry A 106:10, pages 2146-2157.
Crossref
Nandou Lu, C. Daniel Barnes & David A. Kofke. (2002) Free-energy calculations for fluid and solid phases by molecular simulation. Fluid Phase Equilibria 194-197, pages 219-226.
Crossref
Paul S Crozier & Richard L Rowley. (2002) Activity coefficient prediction by osmotic molecular dynamics. Fluid Phase Equilibria 193:1-2, pages 53-73.
Crossref
. 2002. Understanding Molecular Simulation. Understanding Molecular Simulation 589 617 .
Georgios C. Boulougouris, Ioannis G. Economou & Doros N. Theodorou. (2001) Calculation of the chemical potential of chain molecules using the staged particle deletion scheme. The Journal of Chemical Physics 115:17, pages 8231-8237.
Crossref
Nandou Lu & David A. Kofke. (2001) Accuracy of free-energy perturbation calculations in molecular simulation. II. Heuristics. The Journal of Chemical Physics 115:15, pages 6866-6875.
Crossref
Rui P. Bonifácio, Agílio A. H. Pádua & Margarida F. Costa Gomes. (2001) Perfluoroalkanes in Water:  Experimental Henry's Law Coefficients for Hexafluoroethane and Computer Simulations for Tetrafluoromethane and Hexafluoroethane. The Journal of Physical Chemistry B 105:35, pages 8403-8409.
Crossref
S Murad & S Gupta. (2001) Molecular dynamics simulation for Henry’s constant of oxygen in benzene. Fluid Phase Equilibria 187-188, pages 29-37.
Crossref
Ioannis G. Economou. (2001) Monte Carlo simulation of phase equilibria of aqueous systems. Fluid Phase Equilibria 183-184, pages 259-269.
Crossref
Nandou Lu & David A. Kofke. (2001) Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling. The Journal of Chemical Physics 114:17, pages 7303-7311.
Crossref
Matthias Kettler, Horst L. Vörtler, Ivo Nezbeda & Martin Strnad. (2001) Coexistence properties of higher n-alkanes modelled as Kihara fluids: Gibbs ensemble simulations. Fluid Phase Equilibria 181:1-2, pages 83-94.
Crossref
M. Borówko & R. Zagórski. (2001) Chemical equilibria in slitlike pores. The Journal of Chemical Physics 114:12, pages 5397-5403.
Crossref
M.J. Ramos, A. Melo & E.S. Henriques. 2001. Theoretical Biochemistry - Processes and Properties of Biological Systems. Theoretical Biochemistry - Processes and Properties of Biological Systems 539 595 .
Sohail Murad & Sumnesh Gupta. (2000) A simple molecular dynamics simulation for calculating Henry's constant and solubility of gases in liquids. Chemical Physics Letters 319:1-2, pages 60-64.
Crossref
András Baranyai & Peter T. Cummings. (2000) Liquid–vapor coexistence by molecular dynamics simulation. The Journal of Chemical Physics 112:8, pages 3516-3522.
Crossref
A. P. Malanoski & P. A. Monson. (2000) The phase behavior of a hard sphere chain model of a binary n -alkane mixture . The Journal of Chemical Physics 112:6, pages 2870-2877.
Crossref
M. Borówko, R. Zagórski & A. Malijevský. (2000) Computer simulation of the chemical potential of binary Lennard-Jones mixtures. The Journal of Chemical Physics 112:5, pages 2315-2318.
Crossref
Athanassios Z Panagiotopoulos. (2000) Monte Carlo methods for phase equilibria of fluids. Journal of Physics: Condensed Matter 12:3, pages R25-R52.
Crossref
Mitsuhiro Fukuda. (2000) Solubilities of small molecules in polyethylene evaluated by a test-particle-insertion method. The Journal of Chemical Physics 112:1, pages 478-486.
Crossref
P. A. Monson & D. A. Kofke. 2000. Advances in Chemical Physics. Advances in Chemical Physics 113 179 .
Sandeep P. Pandit & David A. Kofke. (1999) Evaluation of a locus of azeotropes by molecular simulation. AIChE Journal 45:10, pages 2237-2244.
Crossref
Nandou Lu & David A. Kofke. (1999) Optimal intermediates in staged free energy calculations. The Journal of Chemical Physics 111:10, pages 4414-4423.
Crossref
Joseph T. Slusher. (1999) Accurate Estimates of Infinite-Dilution Chemical Potentials of Small Hydrocarbons in Water via Molecular Dynamics Simulation. The Journal of Physical Chemistry B 103:29, pages 6075-6079.
Crossref
Robert M. Shroll & David E. Smith. (1999) Molecular dynamics simulations in the grand canonical ensemble: Formulation of a bias potential for umbrella sampling. The Journal of Chemical Physics 110:17, pages 8295-8302.
Crossref
Donald P. ViscoJr.Jr. & David A. Kofke. (1999) Modeling the Monte Carlo simulation of associating fluids. The Journal of Chemical Physics 110:12, pages 5493-5502.
Crossref
Jonathan W. Arthur & A. D. J. Haymet. (1999) Hydrophobic hydration: Heat capacity of solvation from computer simulations and from an information theory approximation. The Journal of Chemical Physics 110:12, pages 5873-5883.
Crossref
A. A. Khare & G. C. Rutledge. (1999) Chemical potential of model benzene fluids using expanded ensemble Monte Carlo simulations. The Journal of Chemical Physics 110:6, pages 3063-3069.
Crossref
David A. Kofke & Jeffrey A. Henning. 1999. Molecular Dynamics - From Classical to Quantum Methods. Molecular Dynamics - From Classical to Quantum Methods 99 127 .
J. Ilja Siepmann. 1999. Advances in Chemical Physics. Advances in Chemical Physics 443 460 .
David A. Kofke. 1999. Advances in Chemical Physics. Advances in Chemical Physics 405 441 .
Juan J. De Pablo & Fernando A. Escobedo. 1999. Advances in Chemical Physics. Advances in Chemical Physics 337 367 .
Jonathan W. Arthur & A. D. J. Haymet. (1998) Solubility of nonpolar solutes in water: Computer simulations using the CF1 central force model. The Journal of Chemical Physics 109:18, pages 7991-8002.
Crossref
Joseph T. Slusher. (1998) Estimation of infinite dilution activity coefficients in aqueous mixtures via molecular simulation. Fluid Phase Equilibria 153:1, pages 45-61.
Crossref
David A Kofke & Peter T Cummings. (1998) Precision and accuracy of staged free-energy perturbation methods for computing the chemical potential by molecular simulation. Fluid Phase Equilibria 150-151, pages 41-49.
Crossref

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