title: Modeling Langmuir isotherms with the Gillespie stochastic algorithm.
abstract: The overall goal of this work is to develop a robust modeling approach that is capable of simulating single and multicomponent isotherms for biological molecules interacting with a variety of adsorbents. Provided the ratio between the forward and reverse adsorption/desorption constants is known, the Gillespie stochastic algorithm has been shown to be effective in modeling isotherms consistent with the Langmuir theory and uptake curves that fall outside this traditional approach. We have used this method to model protein adsorption on ion-exchange adsorbents, hydrophobic interactive adsorbents and ice crystals. In our latest efforts we have applied the Gillespie approach to simulate binary and ternary isotherms from the literature involving gas-solid adsorption applications. In each case the model is consistent with the experimental results presented.
authors.affiliation: Carnegie Mellon University, Pittsburgh, PA, USA; Miami University, Oxford, OH, USA.
authors.forename: J
authors.initials: J
authors.lastname: Epstein
authors.affiliation: Carnegie Mellon University, Pittsburgh, PA, USA; Miami University, Oxford, OH, USA.
authors.forename: J
authors.initials: J
authors.lastname: Michael
authors.affiliation: University of Colorado, Boulder, CO, USA; Miami University, Oxford, OH, USA.
authors.forename: C
authors.initials: C
authors.lastname: Mandona
authors.affiliation: CICS-UBI - Health Sciences Research Centre, University of Beira Interior, 6200-506 Covilhã, Portugal; Department of Chemistry, University of Beira Interior, 6201-001 Covilhã, Portugal.
authors.forename: F
authors.initials: F
authors.lastname: Marques
authors.affiliation: CICS-UBI - Health Sciences Research Centre, University of Beira Interior, 6200-506 Covilhã, Portugal; Department of Chemistry, University of Beira Interior, 6201-001 Covilhã, Portugal.
authors.forename: A C
authors.initials: AC
authors.lastname: Dias-Cabral
authors.affiliation: Central State University, Wilberforce, OH, USA. Electronic address: m.thrash@csuohio.edu.
authors.forename: M
authors.initials: M
authors.lastname: Thrash
mesh_terms: D000327:Adsorption; D000465:Algorithms; D007474:Ion Exchange; D008962:Models, Theoretical; D011506:Proteins / Q000737:chemistry; D013269:Stochastic Processes
chemical_list: D011506:Proteins
keywords: Gillespie stochastic algorithm; Ion-exchange chromatography; Isotherms; Langmuir approach; Modeling