Cloud native EDA tools & pre-optimized hardware platforms
Fig 1: Polymer – Polymer Blend
Fig 2: Polymer - Inorganic Interface
Fig 3: Polymer - Nanoparticle Composite
Fig 1:
Fig 2: Polymer simulation scripter
Fig 3: Polymer equilibration
Young’s modulus is obtained via a linear fit of the stress-strain curve calculated from stress-strain MD simulations, where the cell is strained at a constant rate in one direction at a time.
Example: Young’s modulus calculated for the photoresist co-polymer of two polymers: Poly[(4-[tert-butoxycarbonyl]oxy-styrene)-co-(4-vinylphenol)] as a function of deprotection of 4-vinylphenol monomer.
Glass transition temperature, Tg, is obtained via using linear fitting to determine a discontinuity in the gradient of the density over temperature plot calculated from MD simulations.
Example: TG calculated for the poly(methyl methacrylate) (PMMA) polymer melt by cooling it from 550 K to 250 K temperature.
Thermal conductivity is calculated from the temperature gradient due to non-equilibrium momentum exchange between heat sink and source regions in a polymer using RNEMD methodology.
Example: simulated thermal conductivity results for the poly(vinyl chloride) (PVC) polymer are in a good agreement with the experimental values, i.e., 0.14 W/mK vs 0.16 W/mK.
QuantumATK enables simulation and advanced analysis of a large range of optical and electro-optical parameters, such as Raman, infrared and optical spectrum, second harmonic generation susceptibility, electro-optical tensor.
Example: simulated optical spectrum of polyethylene (PE) based on i) the traditional chain of monomers model and ii) the more realistic polymer melt generated using QuantumATK polymer builder, which is in a better agreement with experimental results.
Interested in applying QuantumATK software to your research? Test our software or contact us at quantumatk@synopsys.com to get more information on QuantumATK platform for atomic-scale modeling.