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Drift-diffusion of a localized quantum state along a thermal gradient in a modelα-helix

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
370
Identifiers
DOI: 10.1016/j.chemphys.2009.12.005
Keywords
  • Quantum Transport
  • Self-Trapped Excitons
  • Davydov Soliton
Disciplines
  • Biology
  • Physics

Abstract

Abstract We consider here a model for the transport of a self-trapped exciton on a lattice under thermal bias in order to develop a quantum mechanical theory for vibrational energy transport along a molecular wire that is in contact with thermal reservoirs at either end of the molecule. For the specific case of the migration of a C O vibrational excitation along a poly-amide α-helix, we find that within our model a C O vibrational exciton can become self-trapped due to strong hydrogen bonding interactions with amide groups even at physiologically relevant temperatures. Furthermore, we find that under the non-equilibrium condition in which the temperature of the two baths are different, the self-trapped state will diffuse towards the cooler end with a diffusion constant proportional to the average temperature of the lattice D ∝ ( T hot + T cold ) / 2 and a drift proportional to the temperature gradient ( T hot - T cold ) / N .

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