title: Mechanical control of heat conductivity in molecular chains.
abstract: We discuss a possibility to control heat conductivity in molecular chains by means of external mechanical loads. To illustrate such possibilities we consider first well-studied one-dimensional chain with degenerate double-well potential of the nearest-neighbor interaction. We consider varying lengths of the chain with fixed number of particles. Number of possible energetically degenerate ground states strongly depends on the overall length of the chain, or, in other terms, on average length of the link between neighboring particles. These degenerate states correspond to mechanical equilibria; therefore, one can say that formation of such structures mimics a process of plastic deformation. We demonstrate that such modification of the chain length can lead to quite profound (almost fivefold) reduction of the heat conduction coefficient. Even more profound effect is revealed for a model with a single-well nonconvex potential. It is demonstrated that in a certain range of constant external forcing, this model becomes effectively double-well and has a multitude of possible states of equilibrium for fixed value of the external load. Due to this degeneracy, the heat-conduction coefficient can be reduced by two orders of magnitude. We suggest a mechanical model of a chain with periodic double-well potential, which allows control of the heat transport. The models considered may be useful for description of heat transfer in biological macromolecules and for control of the heat transport in microsystems. The possibility of the heat transport control in more realistic three-dimensional systems is illustrated by simulation of a three-dimensional model of polymer α-helix. In this model, the mechanical stretching also brings about the structural inhomogeneity and, in turn, to essential reduction of the heat conductivity.
authors.affiliation: Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow 119991, Russia.
authors.forename: A V
authors.initials: AV
authors.lastname: Savin
authors.affiliation: Faculty of Mechanical Engineering, Technion-Israel Institute of Technology, Haifa 32000, Israel.
authors.forename: O V
authors.initials: OV
authors.lastname: Gendelman
mesh_terms: D003198:Computer Simulation; D055119:Elastic Modulus; D004735:Energy Transfer; D008956:Models, Chemical; D013314:Stress, Mechanical; D013814:Thermal Conductivity; D013816:Thermodynamics