Journal article
Coarse-grained simulation methodology for biomacromolecule behavior in multiphase systems
AIChE journal, v 72(9), pn/a
15 May 2026
Abstract
Herein the components of the nanoscale structure of a bicontinuous interfacially jammed emulsion gel (bijel) were modeled using coarse‐graining (Dissipative Particle Dynamics, DPD). The details of the computational approach are described and validated. The behavior of a macromolecule was then investigated in both continuous phases of the bijel, with emphasis on the computational protocol for obtaining physically sound and verified properties at the macroscale. Sensitivity analysis was performed and a regression model was developed that predicts the macromolecule structure given the DPD model parameters. The case study of messenger ribonucleic acid biopolymer in the system followed, allowing the investigation of its interactions with each of the bijel solvents and comparisons to experiments and theory. Finally, the diffusivity of the mRNA in each phase was computed, providing insights for designing reaction‐separation bijel systems.
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Details
- Title
- Coarse-grained simulation methodology for biomacromolecule behavior in multiphase systems
- Creators
- Marco Tulio B. W. Portella - University of OklahomaThao X. D. Nguyen - University of OklahomaDaeyeon Lee - University of PennsylvaniaKathleen J. Stebe - University of PennsylvaniaMasoud Soroush - Drexel UniversityDimitrios V. Papavassiliou (Corresponding Author) - University of Oklahoma
- Publication Details
- AIChE journal, v 72(9), pn/a
- Publisher
- Wiley
- Number of pages
- 17
- Grant note
- Supercomputing Center for Education and Research, University of Oklahoma National Science Foundation: NSF EFRI 2132141, 2138259, 2138286, 2138307, 2137603, 2138296
The National Science Foundation is acknowledged for grant NSF EFRI 2132141. Gratitude is also expressed for the utilization of computing resources at the University of Oklahoma Supercomputing Center for Education and Research (OSCER). Finally, this work used Stampede 3 at TACC through allocation CTS080042 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (ACCESS) program, which is supported by U.S. National Science Foundation grants #2138259, #2138286, #2138307, #2137603, and #2138296.
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:001766067000001
- Scopus ID
- 2-s2.0-105039100384
- Other Identifier
- 991022180729104721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Engineering, Chemical