Clarification in the computer simulation of an opportunity to crystalline structure of ice collapsed, become water melts.

It was clarified in the computer simulation of an opportunity to crystalline structure of ice collapsed, become water melts, graduate students Mochizuki and colleagues of Research Graduate large was published in British science journal Nature.
In collaboration with OMINE director of the Institute for Molecular Science and Matsumoto, associate professor of Okayama, and that help to elucidate the mechanism by which the structure of the protein, including the water and structure of various chemical substances are turned.
A water molecule consists of one oxygen atom and a large two small hydrogen atom. The solid ice, and are arranged orderly molecules to form a hexagonal network.
However, the molecule begins to fluctuation temperature rises, where the shape of the hexagon is broken off and the binding between molecules appear. We focus on how out of this bond, Mochizuki and colleagues repeated the calculation of the force acting between the molecules.
Was lost binding molecule is shaken, hexagonal shape, even if lost, at first go back to the original connected immediately. However, shaking becomes severely increase in temperature, the combination of molecules wrong when the lead would occur, that the crystal structure collapses recombination occurs and a chain reaction was found. This is due to the simple phenomenon of becoming a water ice melts, It is amazing because I can do simulation to quantify it. It seems to be able to cope with the many phenomena.



氷の結晶構造が崩壊し、解けて水になるきっかけをコンピューターのシミュレーションで解明したと、総合研究大学院大の院生望月さんらが英科学誌ネイチャーに発表した。
　岡山大の松本准教授や分子科学研究所の大峯所長との共同研究で、さまざまな化学物質の構造や水を含むたんぱく質の構造が変わる仕組みを解明するのに役立つという。
　水分子は小さな水素原子2個と大きな酸素原子1個から成る。固体の氷では、分子が六角形の網を構成するように整然と並んでいる。
　しかし、温度が上昇すると分子が揺らぎ出し、分子同士の結合が切れて六角形の形が崩れる所が現れる。望月さんらはこの結合の切れ方に注目し、分子間に働く力の計算を繰り返した。
　分子が揺らいで結合が切れ、六角形の形が崩れても、初めのうちはすぐつながって元に戻る。しかし、温度上昇で揺れがひどくなると、つながる際に間違った分子の組み合わせが発生してしまい、連鎖的に組み替えが起きて結晶構造が崩壊することが分かった。氷が融けて水になるという簡単な現象にも原因があり、それを数値化してシミュレーションできるんですから凄いですね。多くの現象にも対応できそうですね。