ArticleNature materials2021
Computational prediction of the molecular configuration of three-dimensional network polymers.
Article in Nature materials, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
What it found
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The trial behind it
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Who cites it
34 citing papers in PubMed.
- The influence of particle size on the critical cooling rate for Al-Mg metal-glass formation in laser powder bed fusion: a molecular dynamics approach.Journal of molecular modeling · 2026Article
- KIMMDY: a biomolecular reaction emulator.Nature communications · 2026Article
- Cyclization in random graph modeling of acrylate copolymerization.Soft matter · 2026Article
- Architecting Functional Polymers: Advances in Modular Synthesis, Responsive Design, and Multifaceted Applications.Polymers · 2026Review
- 3D Bioprinted Natural Hydrogels: Rheological Characterization, Cytotoxicity, and Printability Assessment of a Polysaccharide-Based Bioink.ACS omega · 2026Article
- Pushing forward kinetic modeling tools for polymer circularity design and recycling.Fundamental research · 2025Review
- The successful impossible radical ring-opening copolymerization of thionolactones and methacrylates via an auxiliary third comonomer.Nature communications · 2025Article
- Beyond Flory's principle: Cyclization and unequal reactivity in step-growth linear polymerization.Science advances · 2025Article
- Advancing Textile Waste Recycling: Challenges and Opportunities Across Polymer and Non-Polymer Fiber Types.Polymers · 2025Review
- Evaluation of filler activation for sustainable FRP composite by studying properties, mechanism, and stability.Scientific reports · 2024Article
- Parameterization of General Organic Polymers within the Open Force Field Framework.Journal of chemical information and modeling · 2024Article
- A Theoretical Investigation of the Polyaddition of an ABPolymers · 2024Article
- Article
- Multicomponent Acrylic Formulation Design for Corrosion Casting with Controlled Mechanical Properties.Polymers · 2023Article
- Molecular Pathways for Polymer Degradation during Conventional Processing, Additive Manufacturing, and Mechanical Recycling.Molecules (Basel, Switzerland) · 2023Review
- A Reactive Molecular Dynamics Study on Crosslinked Epoxy Resin Decomposition under High Electric Field and Thermal Aging Conditions.Polymers · 2023Article
- Article
- Study on Mechanical Properties of Polyurethane Cross-Linked P(E-co-T)/PEG Blended Polyether Elastomer.Polymers · 2022Article
- Recycling of EPDM via Continuous Thermo-Mechanical Devulcanization with Co-Rotating Twin-Screw Extruder.Polymers · 2022Article
- Article
Corrections and comments
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Authors and funding
11 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The three-dimensional arrangement of natural and synthetic network materials determines their application range. Control over the real-time incorporation of each building block and functional group is desired to regulate the macroscopic properties of the material from the molecular level onwards. Here we report an approach combining kinetic Monte Carlo and molecular dynamics simulations that chemically and physically predicts the interactions between building blocks in time and in space for the entire formation process of three-dimensional networks. This framework takes into account variations in inter- and intramolecular chemical reactivity, diffusivity, segmental compositions, branch/network point locations and defects. From the kinetic and three-dimensional structural information gathered, we construct structure-property relationships based on molecular descriptors such as pore size or dangling chain distribution and differentiate ideal from non-ideal structural elements. We validate such relationships by synthesizing organosilica, epoxy-amine and Diels-Alder networks with tailored properties and functions, further demonstrating the broad applicability of the platform.
Identifiers
34183809What OpenQuestion holds
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.