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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 116, 2018 - Issue 3
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Research Article

Microcanonical-ensemble computer simulation of the high-temperature expansion coefficients of the Helmholtz free energy of a square-well fluid

Francisco SastreDepartamento de Ingeniería Física, División de Ciencias e Ingenierías, Campus León de la Universidad de Guanajuato, AP E-143, 37150, Leon, MexicoCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0003-3590-7887View further author information
ORCID Icon,
Elizabeth Moreno-HilarioDivisión de Ciencias e Ingenierías, Campus León de la Universidad de Guanajuato, AP E-143, 37150, Leon, MexicoView further author information
,
Maria Guadalupe Sotelo-SernaDivisión de Ciencias e Ingenierías, Campus León de la Universidad de Guanajuato, AP E-143, 37150, Leon, MexicoView further author information
&
Alejandro Gil-VillegasDepartamento de Ingeniería Física, División de Ciencias e Ingenierías, Campus León de la Universidad de Guanajuato, AP E-143, 37150, Leon, MexicoView further author information
Pages 351-360 | Received 04 Jul 2017, Accepted 08 Oct 2017, Published online: 26 Oct 2017

Citations (25)

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Read on this site (8)

Francisco Sastre & Felipe J. Blas. (2023) Molecular simulations of the vapour-liquid coexistence curve of square-well dimer fluids. Molecular Physics 121:19-20.
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B. P. Akhouri & J. R. Solana. (2023) Equilibrium thermodynamic properties of Lennard–Jones fluid mixtures from a single-component effective fluid model. Molecular Simulation 49:11, pages 1117-1124.
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Francisco Sastre, Maria Guadalupe Sotelo-Serna, Elizabeth Moreno-Hilario & Ana Laura Benavides. (2021) Helmholtz free-energy high-temperature perturbation expansion for square-well and square-shoulder potentials. Molecular Physics 119:9.
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B. P. Akhouri & J. R. Solana. (2020) Monte Carlo simulation and theoretical calculation of the thermodynamic properties of binary hard-core Lennard-Jones fluid mixtures. Molecular Simulation 46:14, pages 1116-1124.
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B. P. Akhouri & J. R. Solana. (2020) Square-well mixtures revisited: computer simulation, mixing rules and one-fluid theory. Molecular Simulation 46:2, pages 102-110.
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Francisco Sastre. (2020) Critical temperature determination on a square-well fluid using an adaptation of the microcanonical-ensemble computer simulation method. Molecular Physics 118:2.
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Fernando del Río, Orlando Guzmán & Félix Ordoñez Martínez. (2018) Global square-well free-energy model via singular value decomposition. Molecular Physics 116:15-16, pages 2070-2082.
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Iván M. Zerón, Marina Cueto-Mora & Felipe J. Blas. Transport properties of the square-well fluid from molecular dynamics simulation. Molecular Physics 0:0.
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Articles from other publishers (17)

Ritapriya Pradhan & Jayanta K. Bhattacharjee. (2024) Perturbation theory in a microcanonical ensemble. Physica A: Statistical Mechanics and its Applications 634, pages 129424.
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Richard J. Sadus. 2024. Molecular Simulation of Fluids. Molecular Simulation of Fluids 309 358 .
Liwen Zhang, Yuhong Yang, Kun Yin & Yun Liu. (2023) A review of GEMC method and its improved algorithms. Acta Geochimica 42:3, pages 409-434.
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Alejandro Martínez-Borquez, Víctor M. Trejos, Areli J. Hernandez-Guzman & Alejandro Gil-Villegas. (2022) Microcanonical-ensemble perturbation theory for thermodynamic and diffusion properties of square-well fluids. Journal of Molecular Liquids 367, pages 120434.
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Nathan Barros de Souza, Joyce Tavares Lopes & Luís Fernando Mercier Franco. (2022) Thermodynamic perturbation theory coefficients for hard spherocylinders and cylinders. Fluid Phase Equilibria 561, pages 113543.
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Thijs van Westen, Morten Hammer, Bjørn Hafskjold, Ailo Aasen, Joachim Gross & Øivind Wilhelmsen. (2022) Perturbation theories for fluids with short-ranged attractive forces: A case study of the Lennard-Jones spline fluid. The Journal of Chemical Physics 156:10.
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Thijs van Westen & Joachim Gross. (2021) Accurate thermodynamics of simple fluids and chain fluids based on first-order perturbation theory and second virial coefficients: uv -theory . The Journal of Chemical Physics 155:24.
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Nathan Barros de Souza, Joyce Tavares Lopes & Luís Fernando Mercier Franco. (2021) Thermodynamic perturbation theory coefficients for ellipsoidal molecules. Fluid Phase Equilibria 549, pages 113209.
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Francisco Sastre. (2021) Critical point determination from probability distribution functions in the three dimensional Ising model. Physica A: Statistical Mechanics and its Applications 572, pages 125881.
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Joyce T. Lopes & Luís F.M. Franco. (2021) A possible way to explicitly account for different molecular geometries with an equation of state. Journal of Molecular Liquids 330, pages 115676.
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Luis Perdomo-Hurtado, Néstor Enrique Valadez-Pérez, Beatriz Millan-Malo & Ramón Castañeda-Priego. (2021) Generalized equation of state for fluids: From molecular liquids to colloidal dispersions. The Journal of Chemical Physics 154:8.
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Mariano López de Haro & Álvaro Rodríguez‐Rivas. (2021) Thermodynamic Properties of the Parabolic-Well Fluid. Frontiers in Physics 8.
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Thijs van Westen & Joachim Gross. (2021) Accurate first-order perturbation theory for fluids: uf -theory . The Journal of Chemical Physics 154:4.
Crossref
Hossein Taghdisian, Saeideh Tasharrofi, Abdollah Golchoobi Firoozjaie & Akram Hosseinnia. (2019) Loading-Dependent Diffusion of SO 2 in 13X and 5A Using Molecular Dynamics: Effects of Extraframework Ions and Topology . Journal of Chemical & Engineering Data 64:7, pages 3092-3104.
Crossref
Joyce T. Lopes & Luís F. M. Franco. (2019) New Thermodynamic Approach for Nonspherical Molecules Based on a Perturbation Theory for Ellipsoids. Industrial & Engineering Chemistry Research 58:16, pages 6850-6859.
Crossref
X. Sánchez-Monroy, J. Torres-Arenas & A. Gil-Villegas. (2019) Theoretical equations of state for a charged fluid. The Journal of Chemical Physics 150:14.
Crossref
Nathan Barros de Souza, Joyce Tavares Lopes & Luís Franco. (2022) Thermodynamic Perturbation Theory Coefficients for Hard Spherocylinders and Cylinders. SSRN Electronic Journal.
Crossref

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