Design of Ceramic Materials with Strong Adhesion to B-DNA with an Efficient Materials Informatics Technology

抄録

Appropriate ceramic materials with strong adhesion to B-DNA, which is an eco-friendly ( biodegradable and biocompatible) organic material considered to be used for electronics devices, were selected by using a combination of an orthogonal array and a response-surface method. In this technique, at the first stage, the important factors that significantly influence the adhesion strength were selected from various factors that characterize ceramic materials by using an orthogonal array with molecular dynamics simulations. As a result, the short-side and long-side lattice constants (a and b ) were selected from four ceramic-material factors (a, b, the surface energy, S, and the cohesive energy, C ). At the second stage, the adhesion strength was described as a function of the selected important factors by using a response-surface method. From this function, the optimal solution (the best values for a and b) that made the adhesion strength maximum was obtained. The best values for a and b were obtained as 0.340 nm and 0.589 nm, respectively. At the third stage, the best ceramic material whose lattice constants were equal to the best values (a =0.340 nm and b =0.589 nm), which are B-DNA’s lattice constants, was selected by use of the simulation results of lattice constants. As a result, ZrO₂/CaO/HfO₂, HfO₂/CaO/SrO and CaO/SrO/HfO₂, whose lattice constants were a =0.340 nm and b =0.589 nm, were selected as the best ceramic materials with the strongest adhesion to B-DNA. The results show that lattice matching is important in the adhesion between B-DNA and ceramics.