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A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthons

Materials science is beginning to adopt computational simulation to eliminate laboratory trial and error campaigns—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 accessi...

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Autores principales: Bone, Matthew A., Macquart, Terence, Hamerton, Ian, Howlin, Brendan J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7240706/
https://www.ncbi.nlm.nih.gov/pubmed/32316377
http://dx.doi.org/10.3390/polym12040926
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author Bone, Matthew A.
Macquart, Terence
Hamerton, Ian
Howlin, Brendan J.
author_facet Bone, Matthew A.
Macquart, Terence
Hamerton, Ian
Howlin, Brendan J.
author_sort Bone, Matthew A.
collection PubMed
description Materials science is beginning to adopt computational simulation to eliminate laboratory trial and error campaigns—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 ‘symthon’ (The term ‘Symthon’ is being used as a simulation equivalent of the synthon, popularised by Dr Stuart Warren in ‘Organic Synthesis: The Disconnection Approach’, OUP: Oxford, 1983.) 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.
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spelling pubmed-72407062020-06-11 A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthons Bone, Matthew A. Macquart, Terence Hamerton, Ian Howlin, Brendan J. Polymers (Basel) Article Materials science is beginning to adopt computational simulation to eliminate laboratory trial and error campaigns—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 ‘symthon’ (The term ‘Symthon’ is being used as a simulation equivalent of the synthon, popularised by Dr Stuart Warren in ‘Organic Synthesis: The Disconnection Approach’, OUP: Oxford, 1983.) 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. MDPI 2020-04-16 /pmc/articles/PMC7240706/ /pubmed/32316377 http://dx.doi.org/10.3390/polym12040926 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Bone, Matthew A.
Macquart, Terence
Hamerton, Ian
Howlin, Brendan J.
A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthons
title A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthons
title_full A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthons
title_fullStr A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthons
title_full_unstemmed A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthons
title_short A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthons
title_sort novel approach to atomistic molecular dynamics simulation of phenolic resins using symthons
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7240706/
https://www.ncbi.nlm.nih.gov/pubmed/32316377
http://dx.doi.org/10.3390/polym12040926
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