A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthons
| Autor: | Terence Macquart, Matthew A. Bone, Brendan J. Howlin, Ian Hamerton |
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| Rok vydání: | 2020 |
| Předmět: |
characterisation
phenolic resins Polymers and Plastics Polymers intermediate structures Phenolic Resins Molecular Dynamics Article Computational science lcsh:QD241-441 Molecular dynamics lcsh:Organic chemistry Point (geometry) Symthons symthons chemistry.chemical_classification material simulation General Chemistry Polymer Trial and error molecular dynamics Material Simulation Term (time) Range (mathematics) Variable (computer science) chemistry Key (cryptography) |
| Zdroj: | Polymers Polymers, Vol 12, Iss 926, p 926 (2020) Volume 12 Issue 4 Bone, M, Macquart, T, Hamerton, I & Howlin, B J 2020, ' A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthons ', Polymers, vol. 12, no. 4, 926 . https://doi.org/10.3390/polym12040926 |
| ISSN: | 2073-4360 |
| Popis: | Materials science is beginning to adopt computational simulation to eliminate laboratory trial and error campaigns&mdash much like the pharmaceutical industry of 40 years ago. To further computational materials discovery, new methodology must be developed that enables rapid and accurate testing on accessible computational hardware. To this end, the authors utilise a novel methodology concept of intermediate molecules as a starting point, for which they propose the term &lsquo symthon&rsquo [a] rather than conventional monomers. The use of symthons eliminates the initial monomer bonding phase, reducing the number of iterations required in the simulation, thereby reducing the runtime. A novel approach to molecular dynamics, with an NVT (Canonical) ensemble and variable unit cell geometry, was used to generate structures with differing physical and thermal properties. Additional script methods were designed and tested, which enabled a high degree of cure in all sampled structures. This simulation has been trialled on large-scale atomistic models of phenolic resins, based on a range of stoichiometric ratios of formaldehyde and phenol. Density and glass transition temperature values were produced, and found to be in good agreement with empirical data and other simulated values in the literature. The runtime of the simulation was a key consideration in script design cured models can be produced in under 24 h on modest hardware. The use of symthons has been shown as a viable methodology to reduce simulation runtime whilst generating accurate models. |
| Databáze: | OpenAIRE |
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