Investigation of thermal properties of DNA structure with precise atomic arrangement via equilibrium and non-equilibrium molecular dynamics approaches

•Investigation of thermal properties of DNA structure with precise atomic arrangement•Using of equilibrium and non-equilibrium molecular dynamics approaches.•DNA molecules are represented by C, N, O, and P atoms and implemented dreidng potential.•Results from EMD simulations were slightly higher than those from NEMD simulations Thermal conductivity of Deoxyribonucleic acid molecules is important for nanotechnology applications. Theoretical simulations based on simple models predict thermal conductivity for these molecular structures. In this work, we calculate the thermal properties of Deoxyribonucleic acid with precise atomic arrangement via equilibrium and non-equilibrium molecular dynamics approaches. In these methods, each Deoxyribonucleic acid molecule is represented by C, N, O, and P atoms and implemented dreidng potential to describe their atomic interactions. Our calculated rate for thermal conductivity via equilibrium and non-equilibrium molecular dynamics methods is 0.381 W/m K and 0.373 W/m K, respectively. By comparing results from these two methods, it was found that the results from equilibrium and non-equilibrium molecular dynamics methods are identical, approximately. On the other hand, the number of DNA molecules and the equilibrium temperature of the simulated structures were important factors in their thermal conductivity rates, and their thermal conductivity was calculated at 0.323 W/m K–0.381 W/m K intervals for equilibrium and 0.303 W/m K–0.373 W/m K interval for non-equilibrium calculations. These results are in good agreement with thermal conductivity calculation with other research groups.