Thermal properties of polymers via molecular dynamics simulations and thermal analysis

Kalle J. Tuomi, Tuuva Kastinen, Benjamin J. Lear, Tapio T. Rantala, Terttu I. Hukka

Research output: Other conference contributionPosterScientific

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Differential scanning calorimetry (DSC) is a thermo-analytical method that enables the quantitative determination of the thermally induced physical changes occurring in the sample during the heating or cooling process over the glass transition and melting regions. On the other hand, molecular dynamics (MD) simulations is a computational tool that allows the studies of the thermal properties of materials remotely also outside the laboratory.
In this work, the thermal properties of traditional and biopolymer materials have been investigated via MD simulations using the GROMACS2020 suite of programs. The implementation of a computational tool such as a MD simulation package, within a six months’ Master of Science work, is a challenge by itself, but the implementation and correct usage of the MD simulations for tackling the thermal properties of materials is another. In this research, the responses of polymer materials, which are heated or cooled, are simulated by MD and the results compared to experimental findings. First, the behavior of the poly(oxyethylene) is studied over the glass transition region, similarly to the C. Wu’s work, to verify the correct application of the simulation method. The verified method is then adapted to other polymeric systems. Comparative experimental studies will be carried out with DSC.
Original languageEnglish
PagesABSTRACT: ID 3534431
Number of pages1
Publication statusPublished - 10 Mar 2021
Publication typeNot Eligible
EventACS Spring 2021: Macromolecular Chemistry: The Second Century - Virtual
Duration: 5 Apr 202116 Apr 2021


ConferenceACS Spring 2021
Abbreviated titleACS Spring 2021
Internet address


  • Molecular dynamics (MD) simulation
  • Thermal analysis
  • Temperature-modulated differential scanning calorimetry (TMDSC)
  • thermo-analytical

ASJC Scopus subject areas

  • General Chemistry


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