ArticleThe journal of physical chemistry. B2024
Optimal Molecular Dynamics System Size for Increased Precision and Efficiency for Epoxy Materials.
Article in The journal of physical chemistry. B, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed, 22 citations in OpenAlex.
- Molecular dynamics investigation of interfacial energy and mechanical behavior in braid-reinforced hollow fiber membranes.Scientific reports · 2026Article
- Automatic determination of mechanical properties from Molecular Dynamic Stress-Strain curves using Regression Fringe Response.Communications engineering · 2026Article
- Elasticity and Dynamics of Elastomeric Epoxy Networks: Comparing Simulations and Experiments at High Frequency.ACS macro letters · 2025Article
- Nanoscale Structure-Property Relationships of Cyanate Ester as a Function of Extent of Cure.ACS polymers Au · 2025Article
- Bridging small molecule calculations and predictable polymer mechanical properties.Nature communications · 2025Article
- Nosé-Hoover Integrators at-a-Glance: Barostat Integration Has a Demonstrable Effect on Uniaxial Tension Results of Solid Materials.Journal of chemical theory and computation · 2025Review
- High-performance, multi-component epoxy resin simulation for predicting thermo-mechanical property evolution during curing.Polymer journal · 2025Article
- Evolution of Physical, Thermal, and Mechanical Properties of Poly(methyl Methacrylate)-Based Elium Thermoplastic Polymer During Polymerization.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
- LUNAR: Automated Input Generation and Analysis for Reactive LAMMPS Simulations.Journal of chemical information and modeling · 2024Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Molecular dynamics (MD) simulation is an important tool for predicting thermo-mechanical properties of polymer resins at the nanometer length scale, which is particularly important for efficient computationally driven design of advanced composite materials and structures. Because of the statistical nature of modeling amorphous materials on the nanometer length scale, multiple MD models (replicates) are typically built and simulated for statistical sampling of predicted properties. Larger replicates generally provide higher precision in the predictions but result in higher simulation times. Unfortunately, there is insufficient information in the literature to establish guidelines between MD model size and the resulting precision in predicted thermo-mechanical properties. The objective of this study was to determine the optimal MD model size of epoxy resin to balance efficiency and precision. The results show that an MD model size of 15,000 atoms provides for the fastest simulations without sacrificing precision in the prediction of mass density, elastic properties, strength, and thermal properties of epoxy. The results of this study are important for efficient computational process modeling and integrated computational materials engineering (ICME) for the design of next-generation composite materials for demanding applications.
Identifiers
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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.