Routes to cubic ice through heterogeneous nucleation.

摘要: The freezing of water into ice is one the most important processes in physical sciences. However, it still not understood at molecular level. In particular, crystallization cubic ( I c )—rather than traditional hexagonal polytype h )—has become an increasingly debated topic. Although evidence for thought to date back almost 400 y, only last year that pure has been made laboratory, and these involved high-pressure phases. Since this demonstrates can form, question naturally arises if be from liquid water. With mind, we have performed a high-throughput computational screening study involving dynamics simulations nucleation on over 1,100 model substrates. From simulations, find 1) many different substrates promote formation pristine ; 2) selectively nucleated even mildest supercooling; 3) contact layer’s resemblance face key factor determining selectivity temperature, independent which promoted; 4) substrate lattice match indicative obtained. Through study, deepened understanding interplay heterogeneous polytypism suggest routes . More broadly, design methodology presented here combined with insight gained used understand control polymorphism stacking disorder materials general.