Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/153611
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dc.contributor.authorGray, Thomas H.en_US
dc.contributor.authorYong, Ee Houen_US
dc.date.accessioned2021-12-10T06:08:53Z-
dc.date.available2021-12-10T06:08:53Z-
dc.date.issued2021-
dc.identifier.citationGray, T. H. & Yong, E. H. (2021). An effective one-dimensional approach to calculating mean first passage time in multi-dimensional potentials. Journal of Chemical Physics, 154(8), 084103-. https://dx.doi.org/10.1063/5.0040071en_US
dc.identifier.issn0021-9606en_US
dc.identifier.urihttps://hdl.handle.net/10356/153611-
dc.description.abstractThermally activated escape processes in multi-dimensional potentials are of interest to a variety of fields, so being able to calculate the rate of escape-or the mean first-passage time (MFPT)-is important. Unlike in one dimension, there is no general, exact formula for the MFPT. However, Langer's formula, a multi-dimensional generalization of Kramers's one-dimensional formula, provides an approximate result when the barrier to escape is large. Kramers's and Langer's formulas are related to one another by the potential of mean force (PMF): when calculated along a particular direction (the unstable mode at the saddle point) and substituted into Kramers's formula, the result is Langer's formula. We build on this result by using the PMF in the exact, one-dimensional expression for the MFPT. Our model offers better agreement with Brownian dynamics simulations than Langer's formula, although discrepancies arise when the potential becomes less confining along the direction of escape. When the energy barrier is small our model offers significant improvements upon Langer's theory. Finally, the optimal direction along which to evaluate the PMF no longer corresponds to the unstable mode at the saddle point.en_US
dc.description.sponsorshipNanyang Technological Universityen_US
dc.language.isoenen_US
dc.relation04INS000175C230en_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.rights© 2021 Author(s). All rights reserved. This paper was published by AIP Publishing in Journal of Chemical Physics and is made available with permission of Author(s).en_US
dc.subjectScience::Physicsen_US
dc.titleAn effective one-dimensional approach to calculating mean first passage time in multi-dimensional potentialsen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Physical and Mathematical Sciencesen_US
dc.contributor.departmentDivision of Physics and Applied Physicsen_US
dc.identifier.doi10.1063/5.0040071-
dc.description.versionPublished versionen_US
dc.identifier.pmid33639738-
dc.identifier.scopus2-s2.0-85101376795-
dc.identifier.issue8en_US
dc.identifier.volume154en_US
dc.identifier.spage084103en_US
dc.subject.keywordsPhysical Chemistryen_US
dc.subject.keywordsPhysicsen_US
dc.description.acknowledgementT.H.G. acknowledges support from the EPSRC, and E.H.Y. acknowledges support from Nanyang Technological University Singapore, under its Start-Up Grant Scheme (Grant No. 04INS000175C230).en_US
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