Mazo M. A., Strelnikov I. A., Balabaev N. K. MOLECULAR AND DYNAMIC SIMULATION OF LOW-TEMPERATURE DEFORMATION OF EXPLICIT ATOM MODEL OF GLASSY POLYMETHYLENE
Mazo Mikhail Abramovich
Candidate of Physical and Mathematical Sciences,
Senior Researcher,
N. N. Semenov Institute of Chemical Physics, RAS
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Kosygina St., 4, 119991 Moscow, Russian Federation
Strelnikov Ivan Aleksandrovich
Candidate of Physical and Mathematical Sciences,
Researcher,
N. N. Semenov Institute of Chemical Physics, RAS
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Dmitrya Ulyanova St., 5, 119333 Moscow, Russian Federation
Balabaev Nikolay Kirillovich
Candidate of Physical and Mathematical Sciences,
Head of Laboratory,
Institute of Mathematical Problems of Biology, RAS
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Institutskaya St., 4, 142290 Pushchino, Russian Federation
Gusarova Elena Aleksandrovna
Researcher,
N. N. Semenov Institute of Chemical Physics, RAS
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Kosygina St., 4, 119991 Moscow, Russian Federation
Oleynik Eduard Fedorovich
Doctor of Chemical Sciences,
Chief Researcher,
N. N. Semenov Institute of Chemical Physics, RAS
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Kosygina St., 4, 119991 Moscow, Russian Federation
Berlin Aleksandr Aleksandrovich
Doctor of Chemical Sciences, Professor, Academician of RAS,
Director of N. N. Semenov Institute of Chemical Physics, RAS
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Kosygina St., 4, 119991 Moscow, Russian Federation
Abstract. Molecular dynamics simulation of glassy polymethylene (PM) plastic deformation is performed up to ε= 30 % in uniaxial compression and 60 % in tensile regimes at a temperature of 50 K, which is ~140 K below Tg of the polymer. All atoms of PM chains are represented explicitly. Calculations were performed for two series of samples with different molecular mass distribution of chains. Each sample contains 12 288 -CH2- monomeric units per computational sell. Contribution from various interactions to potential energy of the system was investigated. Nonaffine displacements of methylene groups and conformational rearrangements in chains during deformation are visualized and analyzed. The transformation of relative fragments of chains up to 16-20 monomer units length are basic structural units, nonconformational displacements of which control plastic process. Relatively large nonaffine displacements are observed even in the range of low strains, which are usually interpreted as Hookean strains. In the range of yield tooth and steady plastic flow, the number of these displacements increases along with their amplitude. Conformational set of PM chains does not show a serious change during deformation. Analysis had shown that the number of conformational rearrangements of trans-gauche type in PM chains during deformation is small and such rearrangements do not play decisive role in the considered range of PM plasticity, even at ε> 15 %, at the stage of the developed plastic flow.
Key words: polymethylene, potential energy, plastic deformation, molecular mass, fragments of chains, low strains.
MOLECULAR AND DYNAMIC SIMULATION OF LOW-TEMPERATURE DEFORMATION OF EXPLICIT ATOM MODEL OF GLASSY POLYMETHYLENE by Mazo M. A., Strelnikov I. A., Balabaev N. K. is licensed under a Creative Commons Attribution 4.0 International License.
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