Abstract
Toward the design and manipulation of innovative materials, we propose a new concept called “model-based research (MBR)”. In MBR, measurable physical and chemical properties of materials are mathematically modelled by explanatory parameters obtained by computer simulation from an atomistic point of view. To demonstrate the potential of MBR, we modelled the molecular weights of a series of polysilsesquioxanes with respect to the H2O/silane molar ratio employed for the polymerization of monomers bis(triethoxysilyl)methane, ethane, ethylene, and acetylene (BTES-M, -E1, -E2, and -E3), as an example. The equation y = axn well reproduced the behaviour of the molecular weights of the BTES series, in which a and n were obtained using the calculated molecular parameters for monomers as the explanatory parameters. Detailed understanding and discussion were theoretically possible on the basis of the mathematical model. We predicted the molecular weights of polymers that would be obtained from monomers BTES-P and BTES-Ph with C3H6 and C6H4 as the spacer, respectively, using the mathematical model. Experimental validation of these polymers clearly showed the possibility of qualitative categorization. Our proposed concept, MBR, is a powerful tool to analyse materials science toward innovative materials design.
Highlights
Materials development based on simple molecular design is generally difficult as the atomic-level molecular properties do not always relate directly to the functionalities of materials that are composed of a huge number of molecules in the condensed states
We have proposed a new concept called “modelbased research (MBR)”, which is based on the machine learning technique, with an eye to enhancing materials design
We modelled the molecular weights of bridged PSQs by using MBR
Summary
Materials development based on simple molecular design is generally difficult as the atomic-level molecular properties do not always relate directly to the functionalities of materials that are composed of a huge number of molecules in the condensed states. An exceedingly high polymerization degree should be avoided as it would result in the formation of nonprocessible solid PSQs. We were able to prepare three types of bridged PSQs from the corresponding monomers, as shown in Fig. 2.14,15 to our surprise, their polymerization behaviours were markedly different in spite of the fact that the monomer structures were nearly the same except for the bond orders of the bridging C2 units. We were able to prepare three types of bridged PSQs from the corresponding monomers, as shown in Fig. 2.14,15 to our surprise, their polymerization behaviours were markedly different in spite of the fact that the monomer structures were nearly the same except for the bond orders of the bridging C2 units Based on both experimental and theoretical considerations, we concluded that the different polymerization behaviours arise from the different rigidities of the C2 bridges. The molecular weights of such network polymers as PSQs are still difficult to predict precisely
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