A Study of Cooperatively Dimerizing Hard Spheres in a Cylindrical Pore by Using Grand Canonical Monte Carlo Simulation
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| Format: | Artículo científico |
| Language: | en |
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Sociedad Química de México
2000
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| author | Wojciech Rzysko |
| author_facet | Wojciech Rzysko |
| contents | A Study of Cooperatively Dimerizing Hard Spheres in a Cylindrical Pore by Using Grand Canonical Monte Carlo Simulation Wojciech Rzysko Orest Pizio Stefan Sokolowsky Lorena Romero Salazar Multidisciplinaria (Ciencias Naturales y Exactas) adsorption cylindrical pore chemical association Gran Canonical Monte Carlo simulation We have investigated a hard sphere fluid adsorbed in acylindrical pore with molecularly rough walls by using grand canonicalMonte Carlo simulations. The Hamiltonian of the interparticleinteractions includes a three body term promoting dimerization ofadsorbed species in the vicinity of a given solid atom belonging to thepore walls, such that the chemical association mechanism is cooperative.We have obtained the adsorption isotherms and the density profilesof fluid particles in the pore. It is shown that the microporosityof molecularly rough walls influences the fraction of dimerizedspecies in competition with the effect of association energy. 2000 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47544108 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.44 |
| format | Artículo científico |
| id | redalyc_47544108 |
| institution | Redalyc |
| language | en |
| publishDate | 2000 |
| publisher | Sociedad Química de México |
| spellingShingle | A Study of Cooperatively Dimerizing Hard Spheres in a Cylindrical Pore by Using Grand Canonical Monte Carlo Simulation Wojciech Rzysko Multidisciplinaria (Ciencias Naturales y Exactas) adsorption cylindrical pore chemical association Gran Canonical Monte Carlo simulation A Study of Cooperatively Dimerizing Hard Spheres in a Cylindrical Pore by Using Grand Canonical Monte Carlo Simulation Wojciech Rzysko Orest Pizio Stefan Sokolowsky Lorena Romero Salazar Multidisciplinaria (Ciencias Naturales y Exactas) adsorption cylindrical pore chemical association Gran Canonical Monte Carlo simulation We have investigated a hard sphere fluid adsorbed in acylindrical pore with molecularly rough walls by using grand canonicalMonte Carlo simulations. The Hamiltonian of the interparticleinteractions includes a three body term promoting dimerization ofadsorbed species in the vicinity of a given solid atom belonging to thepore walls, such that the chemical association mechanism is cooperative.We have obtained the adsorption isotherms and the density profilesof fluid particles in the pore. It is shown that the microporosityof molecularly rough walls influences the fraction of dimerizedspecies in competition with the effect of association energy. 2000 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47544108 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.44 |
| title | A Study of Cooperatively Dimerizing Hard Spheres in a Cylindrical Pore by Using Grand Canonical Monte Carlo Simulation |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) adsorption cylindrical pore chemical association Gran Canonical Monte Carlo simulation |
| url | https://www.redalyc.org/articulo.oa?id=47544108 |