ABSTRACT The objective of this paper is to demonstrate the advantage of computationally pre‐screening surface‐modifying material candidates, using density functional theory (DFT), to inform experimental synthesis and formulation efforts. This demonstration focuses on improving the solubility of benzene‐based materials in hydroxyl‐terminated polybutadiene (HTPB). Pre‐screening materials computationally can provide unexpected insights quickly with the potential to simplify formulations, which this study demonstrates. The simplest substitution (S1) modified benzene (S1B; benzene‐1,3‐diol) achieved the second highest stability in a HTPB simulated environment, second only to the complex system‐specific substitution (S5) modified benzene (S5B; 1,3‐bis5‐hydroxy‐(1 E ,3 E )‐penta‐1,3‐dien‐1‐ylbenzene). Complex system‐specific substitutions are less desirable as they are more difficult to synthesize. Identifying a simpler alternative is a significant finding. Computational material pre‐screening rapidly reveals actionable insights to inform and guide experimental synthesis and formulation efforts. A hybrid approach should continue to be utilized to improve the quality of material formulations and the speed at which materials are developed.
Samantha E. Knoth (Wed,) studied this question.