Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 96, 1999 - Issue 6
Submit an article Journal homepage
494
Views
62
CrossRef citations to date
0
Altmetric
Original Articles

On the calculation of the chemical potential using the particle deletion scheme

GEORGIOS C. BOULOUGOURIS Molecular Modelling of Materials Laboratory, Institute of Physical Chemistry, National Research Centre for Physical Sciences “Demokritos”, GR-15310, Aghia Paraskevi Attikis, Greece; Department of Chemical Engineering, National Technical University of Athens, GR-15773, Zografos, Athens, Greece
,
IOANNIS G. ECONOMOU Molecular Modelling of Materials Laboratory, Institute of Physical Chemistry, National Research Centre for Physical Sciences “Demokritos”, GR-15310, Aghia Paraskevi Attikis, Greece
&
DOROS N. THEODOROU Molecular Modelling of Materials Laboratory, Institute of Physical Chemistry, National Research Centre for Physical Sciences “Demokritos”, GR-15310, Aghia Paraskevi Attikis, Greece; Department of Chemical Engineering, University of Patras, GR-26500, Patras, Greece
Pages 905-913 | Received 20 Jul 1998, Accepted 09 Sep 1998, Published online: 01 Sep 2009

Citations (62)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (4)

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.
Read now
A. Rahbari, R. Hens, D. Dubbeldam & T. J. H. Vlugt. (2019) Improving the accuracy of computing chemical potentials in CFCMC simulations. Molecular Physics 117:23-24, pages 3493-3508.
Read now
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.
Read now
George P. Lithoxoos, Loukas D. Peristeras, Georgios C. Boulougouris & Ioannis G. Economou. (2012) Monte Carlo simulation of carbon monoxide, carbon dioxide and methane adsorption on activated carbon. Molecular Physics 110:11-12, pages 1153-1160.
Read now

Articles from other publishers (58)

Hasan Ismaeel, David Gibson, Eleonora Ricci & Maria Grazia De Angelis. (2024) Estimating Gas Sorption In Polymeric Membranes From The Molecular Structure: A Machine Learning Based Group Contribution Method For The Non-Equilibrium Lattice Fluid Model (ML-GC-NELF). Journal of Membrane Science 691, pages 122220.
Crossref
Georgios C. Boulougouris. (2023) Accessible Molecular System Creator: Building Molecular Configurations Based on the Inaccessible Molecular Volume and Accessible Molecular Surface via Static Monte Carlo Sampling. The Journal of Physical Chemistry B 127:44, pages 9520-9531.
Crossref
Justin R. DeMoulpied, Jessica A. Killenbeck, Zebulon G. Schichtl, Babloo Sharma, Susanne Striegler & Robert H. Coridan. (2022) Characterizing the Solvent‐Induced Inversion of Colloidal Aggregation During Electrophoretic Deposition. Advanced Materials Interfaces 10:5, pages 2201779.
Crossref
Yange Lin & Monica Olvera de la Cruz. (2022) Superionic Colloidal Crystals: Ionic to Metallic Bonding Transitions. The Journal of Physical Chemistry B 126:35, pages 6740-6749.
Crossref
Eleonora Ricci, Matteo Minelli & Maria Grazia De Angelis. (2022) Modelling Sorption and Transport of Gases in Polymeric Membranes across Different Scales: A Review. Membranes 12:9, pages 857.
Crossref
Evangelos Voyiatzis & Alexander Stroeks. (2022) Atomistic Modeling of Hydrogen and Oxygen Solubility in Semicrystalline PA-6 and HDPE Materials. The Journal of Physical Chemistry B 126:32, pages 6102-6111.
Crossref
Sina Hassanjani Saravi & Athanassios Z. Panagiotopoulos. (2022) Activity Coefficients and Solubilities of NaCl in Water–Methanol Solutions from Molecular Dynamics Simulations. The Journal of Physical Chemistry B 126:15, pages 2891-2898.
Crossref
Olivier Vitrac, Phuong-Mai Nguyen & Murielle Hayert. (2022) In Silico Prediction of Food Properties: A Multiscale Perspective. Frontiers in Chemical Engineering 3.
Crossref
Konstantinos Konstantinidis, Ioannis Karakasiliotis, Kostas Anagnostopoulos & Georgios C. Boulougouris. (2021) On the estimation of the molecular inaccessible volume and the molecular accessible surface of a ligand in protein–ligand systems. Molecular Systems Design & Engineering 6:11, pages 946-963.
Crossref
Raj Kumar Arya, Devyani Thapliyal, Jyoti Sharma & George D. Verros. (2021) Glassy Polymers—Diffusion, Sorption, Ageing and Applications. Coatings 11:9, pages 1049.
Crossref
Dylan M Anstine & Coray M Colina. (2020) Sorption‐induced polymer rearrangement: approaches from molecular modeling . Polymer International 70:7, pages 984-989.
Crossref
Sylvie Neyertz & David Brown. (2020) Single- and mixed-gas sorption in large-scale molecular models of glassy bulk polymers. Competitive sorption of a binary CH4/N2 and a ternary CH4/N2/CO2 mixture in a polyimide membrane. Journal of Membrane Science 614, pages 118478.
Crossref
Mayank Dixit & Themis Lazaridis. (2020) Free energy of hydrophilic and hydrophobic pores in lipid bilayers by free energy perturbation of a restraint. The Journal of Chemical Physics 153:5.
Crossref
Ahmadreza Rahbari, Remco Hens, Othonas A. Moultos, David Dubbeldam & Thijs J. H. Vlugt. (2020) Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling. Journal of Chemical Theory and Computation 16:3, pages 1757-1767.
Crossref
Eleonora Ricci, Aweke Elias Gemeda, Naiying Du, Nanwen Li, Maria Grazia De Angelis, Michael D. Guiver & Giulio C. Sarti. (2019) Sorption of CO2/CH4 mixtures in TZ-PIM, PIM-1 and PTMSP: Experimental data and NELF-model analysis of competitive sorption and selectivity in mixed gases. Journal of Membrane Science 585, pages 136-149.
Crossref
Niki Vergadou & Doros N. Theodorou. (2019) Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers. Membranes 9:8, pages 98.
Crossref
Eleonora Ricci & Maria De Angelis. (2019) Modelling Mixed-Gas Sorption in Glassy Polymers for CO2 Removal: A Sensitivity Analysis of the Dual Mode Sorption Model. Membranes 9:1, pages 8.
Crossref
Aikaterini A. Galata, Stefanos D. Anogiannakis & Doros N. Theodorou. (2018) Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood-Buff theory. Fluid Phase Equilibria 470, pages 25-37.
Crossref
Jéssica C. da S. L. Maciel, Charlles R. A. Abreu & Frederico W. Tavares. (2018) CHEMICAL POTENTIALS OF HARD-CORE MOLECULES BY A STEPWISE INSERTION METHOD. Brazilian Journal of Chemical Engineering 35:2, pages 277-288.
Crossref
Eleonora Ricci, Matteo Minelli & Maria Grazia De Angelis. (2017) A multiscale approach to predict the mixed gas separation performance of glassy polymeric membranes for CO 2 capture: the case of CO 2 /CH 4 mixture in Matrimid ®. Journal of Membrane Science 539, pages 88-100.
Crossref
Marshall T. McDonnell, Duncan A. Greeley, Kevin M. Kit & David J. Keffer. (2016) Molecular Dynamics Simulations of Hydration Effects on Solvation, Diffusivity, and Permeability in Chitosan/Chitin Films. The Journal of Physical Chemistry B 120:34, pages 8997-9010.
Crossref
Michael S. Sellers, Martin Lísal & John K. Brennan. (2016) Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model. Physical Chemistry Chemical Physics 18:11, pages 7841-7850.
Crossref
M. Giacinti Baschetti & M.G. De Angelis. 2015. Pervaporation, Vapour Permeation and Membrane Distillation. Pervaporation, Vapour Permeation and Membrane Distillation 203 246 .
Georgios C. Boulougouris. (2014) Free energy calculations, enhanced by a gaussian ansatz, for the “chemical work” distribution. Journal of Computational Chemistry 35:13, pages 1024-1035.
Crossref
Alexandros Anastassiou, Elena K. Karahaliou, Orestis Alexiadis & Vlasis G. Mavrantzas. (2013) Detailed atomistic simulation of the nano-sorption and nano-diffusivity of water, tyrosol, vanillic acid, and p-coumaric acid in single wall carbon nanotubes. The Journal of Chemical Physics 139:16.
Crossref
Georgios C. Boulougouris. (2013) Multidimensional direct free energy perturbation. The Journal of Chemical Physics 138:11.
Crossref
Ole Hölck, Martin Böhning, Matthias Heuchel, Martin R. Siegert & Dieter Hofmann. (2013) Gas sorption isotherms in swelling glassy polymers—Detailed atomistic simulations. Journal of Membrane Science 428, pages 523-532.
Crossref
Matteo Minelli, Maria Grazia De Angelis & Dieter Hofmann. (2012) A novel multiscale method for the prediction of the volumetric and gas solubility behavior of high-Tg polyimides. Fluid Phase Equilibria 333, pages 87-96.
Crossref
Georgios C. Boulougouris. (2012) On the Estimation of the Free Energy, From a Single Equilibrium Statistical Ensemble, via Particle Reinsertion. The Journal of Physical Chemistry B 116:3, pages 997-1006.
Crossref
Stefan Boresch & Stefan Bruckner. (2011) Avoiding the van der Waals endpoint problem using serial atomic insertion. Journal of Computational Chemistry 32:11, pages 2449-2458.
Crossref
Maria Grazia De Angelis & Giulio C. Sarti. (2011) Solubility of Gases and Liquids in Glassy Polymers. Annual Review of Chemical and Biomolecular Engineering 2:1, pages 97-120.
Crossref
Y. S. Jho, R. Brewster, S. A. Safran & P. A. Pincus. (2011) Long-Range Interaction between Heterogeneously Charged Membranes. Langmuir 27:8, pages 4439-4446.
Crossref
G. Tsolou & V. G. Mavrantzas. 2011. Process Systems Engineering. Process Systems Engineering 85 134 .
Stan G. Moore & Dean R. Wheeler. (2011) Chemical potential perturbation: A method to predict chemical potentials in periodic molecular simulations. The Journal of Chemical Physics 134:11.
Crossref
Aziz Ghoufi, Denis Morineau, Ronan Lefort, Ivanne Hureau, Leila Hennous, Haochen Zhu, Anthony Szymczyk, Patrice Malfreyt & Guillaume Maurin. (2011) Molecular simulations of confined liquids: An alternative to the grand canonical Monte Carlo simulations. The Journal of Chemical Physics 134:7.
Crossref
David M. Whitley & David B. Adolf. (2011) Barrier properties of polyethylene terephthalate, atactic polypropylene, and cis-1,4-polybutadiene via molecular dynamics simulation. Soft Matter 7:6, pages 2981.
Crossref
Georgios C. Boulougouris, Loukas D. Peristeras, Ioannis G. Economou & Doros N. Theodorou. (2010) Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations. The Journal of Supercritical Fluids 55:2, pages 503-509.
Crossref
G. Tsolou & V. G. Mavrantzas. 2010. Process Systems Engineering. Process Systems Engineering 85 134 .
Georgios C. Boulougouris. (2010) Calculation of the Chemical Potential beyond the First-Order Free-Energy Perturbation: From Deletion to Reinsertion. Journal of Chemical & Engineering Data 55:10, pages 4140-4146.
Crossref
Maria Grazia De Angelis, Georgios C. Boulougouris & Doros N. Theodorou. (2010) Prediction of Infinite Dilution Benzene Solubility in Linear Polyethylene Melts via the Direct Particle Deletion Method. The Journal of Physical Chemistry B 114:19, pages 6233-6246.
Crossref
Doros N. Theodorou. (2010) Progress and Outlook in Monte Carlo Simulations. Industrial & Engineering Chemistry Research 49:7, pages 3047-3058.
Crossref
Y. S. Jho, M. W. Kim, S. A. Safran & P. A. Pincus. (2010) Lamellar phase coexistence induced by electrostatic interactions. The European Physical Journal E 31:2, pages 207-214.
Crossref
Theodora Spyriouni, Georgios C. Boulougouris & Doros N. Theodorou. (2009) Prediction of Sorption of CO 2 in Glassy Atactic Polystyrene at Elevated Pressures Through a New Computational Scheme . Macromolecules 42:5, pages 1759-1769.
Crossref
Javier Pérez-Pellitero, Emeric Bourasseau, Isabelle Demachy, Jacqueline Ridard, Philippe Ungerer & Allan D. Mackie. (2008) Anisotropic United-Atoms (AUA) Potential for Alcohols. The Journal of Physical Chemistry B 112:32, pages 9853-9863.
Crossref
Tugba A. Özal, Christine Peter, Berk Hess & Nico F. A. van der Vegt. (2008) Modeling Solubilities of Additives in Polymer Microstructures: Single-Step Perturbation Method Based on a Soft-Cavity Reference State. Macromolecules 41:13, pages 5055-5061.
Crossref
Hossein Eslami & Florian Müller-Plathe. (2007) Molecular dynamics simulation in the grand canonical ensemble. Journal of Computational Chemistry 28:10, pages 1763-1773.
Crossref
Martin R. Siegert, Matthias Heuchel & Dieter Hofmann. (2007) A generalized direct-particle-deletion scheme for the calculation of chemical potential and solubilities of small- and medium-sized molecules in amorphous polymers. Journal of Computational Chemistry 28:5, pages 877-889.
Crossref
Chuanjie Wu, Xiaofeng Li, Jianxing Dai & Huai Sun. (2005) Prediction of Henry's law constants of small gas molecules in liquid ethylene oxide and ethanol using force field methods. Fluid Phase Equilibria 236:1-2, pages 66-77.
Crossref
Doros Theodorou & Michael Kotelyanskii. 2004. Simulation Methods for Polymers. Simulation Methods for Polymers.
Ioannis G. Economou. 2004. Computer Aided Property Estimation for Process and Product Design. Computer Aided Property Estimation for Process and Product Design 279 307 .
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
Paul S Crozier & Richard L Rowley. (2002) Activity coefficient prediction by osmotic molecular dynamics. Fluid Phase Equilibria 193:1-2, pages 53-73.
Crossref
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
Georgios C. Boulougouris, Epaminondas C. Voutsas, Ioannis G. Economou, Doros N. Theodorou & Dimitrios P. Tassios. (2001) Henry's Constant Analysis for Water and Nonpolar Solvents from Experimental Data, Macroscopic Models, and Molecular Simulation. The Journal of Physical Chemistry B 105:32, pages 7792-7798.
Crossref
Ioannis G. Economou. (2001) Monte Carlo simulation of phase equilibria of aqueous systems. Fluid Phase Equilibria 183-184, pages 259-269.
Crossref
Martin J Sanborn & Randall Q Snurr. (2000) Diffusion of binary mixtures of CF4 and n-alkanes in faujasite. Separation and Purification Technology 20:1, pages 1-13.
Crossref
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
Nandou Lu & David A. Kofke. (1999) Optimal intermediates in staged free energy calculations. The Journal of Chemical Physics 111:10, pages 4414-4423.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.