Theoretical analysis of selectivity mechanisms in molecular transport through channels and nanopores

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dc.citation.firstpage44705en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber142en_US
dc.contributor.authorAgah, Shaghayeghen_US
dc.contributor.authorPasquali, Matteoen_US
dc.contributor.authorKolomeisky, Anatoly B.en_US
dc.contributor.orgChemical and Biomolecular Engineeringen_US
dc.contributor.orgChemistryen_US
dc.contributor.orgCenter for Theoretical Biological Physicsen_US
dc.date.accessioned2015-02-11T15:45:10Zen_US
dc.date.available2015-02-11T15:45:10Zen_US
dc.date.issued2015en_US
dc.description.abstractSelectivity is one of the most fundamental concepts in natural sciences, and it is also critically important in various technological, industrial, and medical applications. Although there are many experimental methods that allow to separate molecules, frequently they are expensive and not efficient. Recently, a new method of separation of chemical mixtures based on utilization of channels and nanopores has been proposed and successfully tested in several systems. However, mechanisms of selectivity in the molecular transport during the translocation are still not well understood. Here, we develop a simple theoretical approach to explain the origin of selectivity in molecular fluxes through channels. Our method utilizes discrete-state stochastic models that take into account all relevant chemical transitions and can be solved analytically. More specifically, we analyze channels with one and two binding sites employed for separating mixtures of two types of molecules. The effects of the symmetry and the strength of the molecular-pore interactions are examined. It is found that for one-site binding channels, the differences in the strength of interactions for two species drive the separation. At the same time, in more realistic two-site systems, the symmetry of interaction potential becomes also important. The most efficient separation is predicted when the specific binding site is located near the entrance to the nanopore. In addition, the selectivity is higher for large entrance rates into the channel. It is also found that the molecular transport is more selective for repulsive interactions than for attractive interactions. The physical-chemical origin of the observed phenomena is discussed.en_US
dc.identifier.citationAgah, Shaghayegh, Pasquali, Matteo and Kolomeisky, Anatoly B.. "Theoretical analysis of selectivity mechanisms in molecular transport through channels and nanopores." <i>The Journal of Chemical Physics,</i> 142, (2015) AIP Publishing LLC: 44705. http://dx.doi.org/10.1063/1.4906234.en_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.4906234en_US
dc.identifier.urihttps://hdl.handle.net/1911/79026en_US
dc.language.isoengen_US
dc.publisherAIP Publishing LLCen_US
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by AIP Publishing LLC.en_US
dc.titleTheoretical analysis of selectivity mechanisms in molecular transport through channels and nanoporesen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpost-printen_US
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