Model-based research toward design of innovative materials: molecular weight prediction of bridged polysilsesquioxanes.

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 = ax ⁿ well reproduced the behaviour of the molecular weights of the BTES series, in which a and n were obtained using the ca

SUBMITTER: Ishimoto T 

PROVIDER: S-EPMC9055803 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature