Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 17, Issue 1, Pages 474-487Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c00954
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Funding
- Deutsche Forschungsgemeinschaft [SFB-TRR 146]
- Lichtenberg highperformance computer of the TU Darmstadt
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The study presents a systematic coarse-graining approach for modeling entangled polymers under the slip-spring particle-field scheme, providing an efficient and practical method for predicting polymer-entangled dynamics. The findings demonstrate that the slip-spring particle-field models exhibit good agreement with classic molecular dynamics models in terms of various dynamical properties.
A quantitative prediction of polymer-entangled dynamics based on molecular simulation is a grand challenge in contemporary computational material science. The drastic increase of relaxation time and viscosity in high-molecular-weight polymeric fluids essentially limits the usage of classic molecular dynamics simulation. Here, we demonstrate a systematic coarse-graining approach for modeling entangled polymers under the slip-spring particle-field scheme. Specifically, a frequency-controlled slip-spring model, a hybrid particle-field model, and a coarse-grained model of polystyrene melts are combined into a hybrid simulation technique. Via a rigorous parameterization strategy to determine the parameters in slip-springs from existing experimental or simulation data, we show that the reptation behavior is clearly observed in multiple characteristics of polymer dynamics, mean-square displacements, diffusion coefficients, reorientational relaxation, and Rouse mode analysis, consistent with the predictions of the tube theory. All dynamical properties of the slip-spring particle-field models are in good agreement with classic molecular dynamics models. Our work provides an efficient and practical approach to establish chemical-specific coarse-grained models for predicting polymer-entangled dynamics.
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