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PreprintCC BY-NC-NDChemRxiv

Performance of Highly Coarse-Grained Chain Models with Extremal Measures for a Configuration-Dependent Hydrodynamic Diameter in Rheological Flow Fields

  • Lokesh Yadav1,2
  • Praphul Kumar1,3
  • S. V. Sivakrishna4
  • Bharatkumar Sharma5
  • Indranil Saha Dalal1,2
5 affiliations
  1. 1Department of Chemical Engineering
  2. 2Indian Institute of Technology Kanpur
  3. 3Harcourt Butler Technical University
  4. 4Dr. Reddy’s Institute of Life Sciences
  5. 5NVIDIA Graphics Pvt. Ltd.
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Abstract

In the presence of fluctuating hydrodynamic interactions (HI), coarse-grained beadspring models are known to show large deviations in rheological predictions relative to finely resolved chain models. In a recent study, we formulated a modified bead-spring approach where the bead hydrodynamic diameter increases proportionally to the mean spring stretch. Significant improvements were observed in the resulting predictions for rheological flow fields for models with many springs. In the new approach, a balanced accuracy across flow types was obtained with the harmonic mean strategy to obtain the mean stretch. In this study, we explore the limits of this approach with highly coarse-grained models consisting of very few springs. Additionally, we test the behavior of two extremal measures to set the bead hydrodynamic diameter. Note, due to the computational complexity with HI, minimizing the number of beads is highly preferable for any application. Surprisingly, our results show the validity of the approach for high degrees of coarse-graining up to only 3 springs, even with the extremal measures, particularly for extensional flows. Predictions in shear flows become better with increasing number of springs, with a good agreement observed with 10 springs.

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Cite

BibTeXRIS
BibTeX
@misc{yadav2026performance,
  title = {{Performance of Highly Coarse-Grained Chain Models with Extremal Measures for a Configuration-Dependent Hydrodynamic Diameter in Rheological Flow Fields}},
  author = {Lokesh Yadav and Praphul Kumar and S. V. Sivakrishna and Bharatkumar Sharma and Indranil Saha Dalal},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008545/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008545/v1},
  note = {CC BY-NC-ND},
}
RIS
TY  - UNPB
TI  - Performance of Highly Coarse-Grained Chain Models with Extremal Measures for a Configuration-Dependent Hydrodynamic Diameter in Rheological Flow Fields
AU  - Lokesh Yadav
AU  - Praphul Kumar
AU  - S. V. Sivakrishna
AU  - Bharatkumar Sharma
AU  - Indranil Saha Dalal
PY  - 2026
DA  - 2026/09/09
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008545/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008545/v1
AB  - In the presence of fluctuating hydrodynamic interactions (HI), coarse-grained beadspring models are known to show large deviations in rheological predictions relative to finely resolved chain models. In a recent study, we formulated a modified bead-spring approach where the bead hydrodynamic diameter increases proportionally to the mean spring stretch. Significant improvements were observed in the resulting predictions for rheological flow fields for models with many springs. In the new approach, a balanced accuracy across flow types was obtained with the harmonic mean strategy to obtain the mean stretch. In this study, we explore the limits of this approach with highly coarse-grained models consisting of very few springs. Additionally, we test the behavior of two extremal measures to set the bead hydrodynamic diameter. Note, due to the computational complexity with HI, minimizing the number of beads is highly preferable for any application. Surprisingly, our results show the validity of the approach for high degrees of coarse-graining up to only 3 springs, even with the extremal measures, particularly for extensional flows. Predictions in shear flows become better with increasing number of springs, with a good agreement observed with 10 springs.
ER  -