ArticleRSC advances2024
Thermophysical properties of polyethylene glycol oligomers
Article in RSC advances, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Dynamic disorder as an advantage for charge transport in organic mixed ionic-electronic conductors.Journal of materials chemistry. C · 2026Article
- Benchmarking machine learning and molecular dynamics methods for the prediction of the thermophysical properties of organic liquids.Digital discovery · 2026Article
- The Behavior of Cyclohexane as a Sparingly Soluble Solute in Polyethylene Glycol.Molecules (Basel, Switzerland) · 2026Article
- From Molecular Interactions to Nanocarrier Design: Coarse-Grained Modeling of PEG Self-Assembly and Hindsiilactone Encapsulation.The journal of physical chemistry. B · 2026Article
- Revealing the Folding of Single-Chain Polymeric Nanoparticles at the Atomistic Scale by Combining Computational Modeling and X-ray Scattering.ACS macro letters · 2025Article
- Optimizing Polyethylene Glycol Coating for Stealth Nanodiamonds.ACS applied materials & interfaces · 2025Article
- Molecular insights into supercritical water gasification process of polyoxymethylene plastics.Scientific reports · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Polyethylene glycol (PEG) is a versatile chemical with numerous applications in various fields, including biomedical research, pharmaceutical development, and industrial manufacturing. Molecular dynamics (MD) is a powerful tool for investigating the thermophysical properties of PEG molecules. In this study, we employ the General AMBER force field (GAFF) to perform MD simulations on various PEG oligomers, focusing on the calculation of density, self-diffusion coefficients, shear viscosity, and thermal conductivity. The results demonstrate excellent agreement with experimental data, where GAFF outperforms other force fields in reproducing thermophysical properties. For a PEG tetramer, the GAFF force field reproduces experimental data within 5% for the density, 5% for the diffusion coefficient, and 10% for the viscosity. In comparison, the OPLS force field displays significant deviations exceeding 80% for the diffusion coefficient and 400% for the viscosity. A detailed analysis of partial charge distributions and dihedral angles reveals that they significantly impact the structural behavior of PEG oligomers. The findings highlight the GAFF force field as one of the most accurate and reliable options for simulating systems with PEGs.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.