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Force-Field Benchmark for Polydimethylsiloxane: Density, Heat Capacity, Isothermal Compressibility, Viscosity and

Zhirui Xiang1, Chao Gao2, Teng Long3

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This study benchmarks force fields for polydimethylsiloxane, crucial for accurate molecular simulations. Findings guide the development of better force fields, enhancing predictions of thermal and transport properties for diverse industrial applications.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Polymer Science

Background:

  • Polysiloxanes are vital polymers with unique properties, essential for electronics and biomedical devices.
  • Accurate molecular simulations are key to understanding polysiloxane behavior at a microscopic level.
  • Simulation accuracy heavily relies on the quality of employed force fields.

Purpose of the Study:

  • To benchmark and develop force fields specifically for polydimethylsiloxane (PDMS).
  • To evaluate the performance of existing force fields in predicting PDMS thermophysical and transport properties.
  • To provide guidelines for improving force fields for more reliable polysiloxane simulations.

Main Methods:

  • Systematic evaluation of existing force fields against experimental data for PDMS.
  • Parallel experimental measurements of key properties (density, heat capacities, compressibility, viscosity, thermal conductivity).
  • Comparison of simulation results with experimental observations across various temperatures and pressures.

Main Results:

  • Identified limitations in accuracy and transferability of current force fields for PDMS.
  • Detailed analysis of discrepancies between predicted and experimental thermodynamic and transport properties.
  • Demonstrated the necessity of tailored force fields for accurate PDMS simulations.

Conclusions:

  • Current force fields show limitations in accurately predicting PDMS properties.
  • Further development is needed to enhance the reliability of molecular simulations for polysiloxane materials.
  • This work provides a critical assessment and roadmap for advancing PDMS force field development.