Abstract
Molecular simulation is becoming an important tool for both understanding polymeric structures and predicting their physical and mechanical properties. In this study, temperature ramped molecular dynamics simulations are used to predict two physical properties (i.e., glass transition temperature and thermal degradation temperature) of a previously synthesised and published telechelic benzoxazine. Plots of simulated density versus temperature show decreases in density within the same temperature range as experimental values for the thermal degradation. The predicted value for the thermal degradation temperature for the cured polybenzoxazine based on the telechelic polyetherketone (PEK) monomer was ca. 400°C, in line with the experimental thermal degradation temperature range of 450°C to 500°C. Mechanical Properties of both the unmodified PEK and the telechelic benzoxazines are simulated and compared to experimental values (where available). The introduction of the benoxazine moieties are predicted to increase the elastic moduli in line with the increase of crosslinking in the system.
Highlights
From the appearance of the first papers on Quantitative Structure Activity Relationships (QSAR) some 50 years ago [1], and Molecular Dynamics (MD) simulations a decade later, [2] the application of computational techniques to simulate or predict chemical properties has grown considerably in importance to become a routine method in the pharmaceutical industry in the search for new lead compounds for drug development
A series of benzoxazine end capped PEK polymers were constructed by molecular modelling and their thermal and mechanical properties simulated
The addition of the benzoxazine endcapping and crosslinking serves to increase the temperature of all the thermal events, eventually rising above those of the unfunctionalised and fully polymerised PEK starting material
Summary
From the appearance of the first papers on Quantitative Structure Activity Relationships (QSAR) some 50 years ago [1], and Molecular Dynamics (MD) simulations a decade later, [2] the application of computational techniques to simulate or predict chemical properties has grown considerably in importance to become a routine method in the pharmaceutical industry in the search for new lead compounds for drug development. The materials industry has been somewhat more conservative in its slower adoption of the same techniques despite the undoubted power of the approach, the more widespread availability of several commercial polymer-modelling programs makes it possible to incorporate these methods in the selection for new candidate polymers for specific applications based on e.g. their physical or mechanical properties. The interactions between the atoms in the MD simulations are based on Newton’s laws of motion [3]. Using these classical mechanics to simulate the movement of the polymers under investigation, several physical properties of the polymer can be predicted. The aim of this paper is to predict selected physical properties of polybenzoxazines using MD simulations. Poly(bis-benzoxazine)s (sometimes referred to as polybenzoxazines) are a family of thermosetting polymers that are made up through step growth ring-opening polyaddition from bis-benzoxazine monomers (Figure 1), which are in turn the products of the Mannich reaction between a bisphenol, formaldehyde and a primary amine [9]
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