On the calculation of thermodynamic quantities in the Holstein model for homogeneous polynucleotides

• Published in: Journal of experimental and theoretical physics Vol. 124; no. 4; pp. 635 - 642
• Main Authors: Fialko, N. S., Sobolev, E. V., Lakhno, V. D.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-04-2017; Springer; Springer Nature B.V
• Subjects: Analysis; BIOMEDICAL RADIOGRAPHY; Classical and Quantum Gravitation; CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Deoxyribonucleic acid; DNA; Electronic Properties of Solid; Elementary Particles; Fragments; Heat; Mathematical models; Nucleic acids; Nucleotides; Particle and Nuclear Physics; Physics; Physics and Astronomy; POLARONS; Polynucleotides; Quantum Field Theory; Relativity Theory; Solid State Physics; SPECIFIC HEAT; Temperature; TEMPERATURE DEPENDENCE; TEMPERATURE RANGE 0400-1000 K; Thermodynamic equilibrium; THERMODYNAMICS
• ISSN: 1063-7761; 1090-6509
• DOI: 10.1134/S1063776117040124

The dynamics of a system for different types of polarons, i.e., in polythymine nucleotides (large-radius polaron), in polyadenine fragments (small-radius polaron), and in polyguanine DNA (intermediate case) at different thermostat temperatures are calculated using the semi-classical Holstein model. The temperature dependences of the thermodynamic equilibrium values of the total energy, the energy of an excess charge, and the electronic heat capacity have been obtained. For all polaron types, the peak of the electronic heat capacity dependence on temperature separates two modes (polaron and delocalized state). The electronic part of the energy is estimated in the high-temperature limit. In all cases, the electron heat capacity at high temperatures decreases in inverse proportion to the square of the temperature.