ORIGINAL RESEARCH article
Front. Phys.
Sec. Statistical and Computational Physics
Volume 13 - 2025 | doi: 10.3389/fphy.2025.1694078
This article is part of the Research TopicEnhancing Studies on Molecular Systems through Quantum Mechanical Refinements and Artificial IntelligenceView all articles
PLGA–PEG–PLGA self-aggregation study via fragment Dissipative Particle Dynamics and quantum determined interaction parameters
Provisionally accepted
- 1Universidad Nacional Autónoma de México, Facultad de Ciencias, México City, Mexico
- 2Universidad Nacional Autonoma de Mexico Facultad de Ciencias, Mexico City, Mexico
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In this work, we used Conductor-like Screening Model for Real Solvents (COSMO-RS) to calculate the parameters that characterize the interactions between molecular segments in a coarse-grained representation of the PLGA–PEG–PLGA mesomolecule. The computed activity coefficients at infinite dilution were then used to obtain the thermodynamic Flory–Huggins interaction parameters, which were subsequently transferred to Dissipative Particle Dynamics simulations. In these simulations, beads interact through repulsive conservative parameters to investigate the self-aggregation of the PLGA–PEG–PLGA triblock copolymer. The parameters were then applied in Dissipative Particle Dynamics (DPD) simulations at varying copolymer concentrations. Self assembling at different concentrations was studied. Transitions from core-shell spherical micelles to onion-like, columnar and lamellar structures were obtained in terms of copolymer concentration, setting the optimal concentration range for different drug loaded vehicles
Keywords: self-assembly, Activity coefficients, Flory-Huggins, First principles, dissipative particle dynamics
Received: 27 Aug 2025; Accepted: 06 Oct 2025.
Copyright: © 2025 Coreno Cortés, Cortes Cuán and Santamaria Holek. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence:
Alvaro Alexis Coreno Cortés, alvaroxis.aacc@gmail.com
Ivan Santamaria Holek, isholek.fc@gmail.com
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