Modeling thermoset polymers using an improved molecular dynamics crosslinking methodology

Schichtel, Jacob; Chattopadhyay, Aditi

doi:10.1016/j.commatsci.2019.109469

Cited by 37 publications

(55 citation statements)

References 30 publications

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“…Molecular dynamics (MD) simulations are a versatile tool to investigate materials at the molecular level. Several groups developed computational protocols to make, test and tune thermoset polymers for epoxies [ 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 ]. For example, Komarov et al performed multiscale simulations to generate cycloaliphatic epoxy resin networks based on ECC and 4-methylhexahydrophthalic anhydride (MHHPA-4) [ 22 ].…”

Section: Introductionmentioning

confidence: 99%

Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids)

et al. 2021

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Recently, a new generation of polymerised ionic liquids with high thermal stability and good mechanical performances has been designed through novel and versatile cycloaliphatic epoxy-functionalised ionic liquids (CEILs). From these first promising results and unexplored chemical structures in terms of final properties of the PILs, a computational approach based on molecular dynamics simulations has been developed to generate polymer models and predict the thermo–mechanical properties (e.g., glass transition temperature and Young’s modulus) of experimentally investigated CEILs for producing multi-functional polymer materials. Here, a completely reproducible and reliable computational protocol is provided to design, test and tune poly(ionic liquids) based on epoxidised ionic liquid monomers for future multi-functional thermoset polymers.

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Section: Introductionmentioning

confidence: 99%

Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids)

et al. 2021

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“…Hinderliter et al developed MC-based methodology to model erosion of coating surface due to photon flux and utilized surface topography and chemistry changes to predict macroscopic properties like gloss, fracture toughness and wetting angle [72]. An improved proximity-based molecular dynamics technique has been demonstrated for modelling crosslinking of thermoset polymers [73]. The authors use their methodology to calculate important material properties like glass transition temperature, stiffness, strength (stress vs strain curves) and Poisson's ratio and capture the effects of curing temperature and crosslinking degrees on these properties.…”

Section: Completing Integrated Design Of An External Coating Variant With In-silico Testingmentioning

confidence: 99%

Integrated “Generate, Make, and Test” for Formulated Products using Knowledge Graphs

et al. 2021

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In the multi-billion dollar formulated product industry, state of the art continues to rely heavily on experts during the generate, make and test steps of formulation design. We propose automation aids to each of these steps with a knowledge graph of relevant information as the central artefact. The generate step usually focuses on coming up with new recipes for intended formulation. We propose to aid the experts who generally carry out this step manually, by providing a recommendation system and a templating system on top of the knowledge graph. Using the former, the expert can create a recipe from scratch using historical formulations and related data. With the latter, the expert starts with a recipe template created by our system and substitutes the requisite constituents to form a recipe. In the current state of practice, the three steps mentioned above operate in a fragmented manner wherein observations from one step do not aid other steps in a streamlined manner. Instead of manually operated labs for the make and test steps, we assume the use of automated or robotic labs and in-silico testing respectively. Using two formulations namely, face cream and an exterior coating, we show how the knowledge graph may help integrate and streamline the communication between the generate, the make, and the test steps. Our initial exploration shows considerable promise.

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“…When analyzing the crosslinked polymers generated by a mapping procedure, Komarov et al 18 found that T g increased with the increase in the degree of crosslinking. Schichtel et al 19 explored a modified method to model the curing crosslink structure, minimizing high potential energy reaction groups with practical flexibility. Aniruddh et al 10 replicated the polymerization process by a method called accelerated ReaxFF, which embraced the barrier energy, cutoff distance and the effect of molecular chemistry.…”

Section: Introductionmentioning

confidence: 99%

A study of the mechanical properties of the NEPE binders by molecular dynamic simulations and experiments

Shi¹,

Li²,

Li³

et al. 2022

RSC Adv.

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Modeling thermoset polymers using an improved molecular dynamics crosslinking methodology

Cited by 37 publications

References 30 publications

Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids)

Molecular-Level Investigation of Cycloaliphatic Epoxidised Ionic Liquids as a New Generation of Monomers for Versatile Poly(Ionic Liquids)

Integrated “Generate, Make, and Test” for Formulated Products using Knowledge Graphs

A study of the mechanical properties of the NEPE binders by molecular dynamic simulations and experiments

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