Leading the world in molecular dynamics simulation

Yasuoka Laboratory conducts research on how atoms and molecules move in soft materials, such as fluids and biological systems. To do this, the Lab uses a method called molecular simulations. In particular, the researchers focus on molecular dynamics simulation to calculate the forces between molecules or atoms, so they can see how the position of molecules and atoms change with time.
Recent advances in nanotechnology have made it necessary to generate visualizations of a world that cannot be seen. Experimentally, it is difficult, if not impossible, to see how the state of atoms changes with time, but Yasuoka Lab is able to see what happens through computer simulations.

Q."In a typical simulation, one sets up a highly complex set of equations, performs calculations in line with the equations, and compares the results with experimental data. But here, we use Newton's equations of motion, which is one of the basic equations in physics that everyone learns in middle school. Using this simple equation, one can understand more complicated aspects of nature. It is very satisfying when things we cannot see, even in laboratory experiments, become visible through this method, helping us learn and discover new phenomena. We can obtain many great scientific results this way."

Yasuoka Lab uses this simulation technique to specifically study clathrate hydrates, in which the water molecules form a cage-like structure.
Currently, to transport and store methane and natural gas, cryogenic temperatures and high pressures are required. But recently, attention has been focused on the idea of enclosing natural gas in clathrate hydrates, which can be stored at temperatures and pressures much closer to typical room operations.
Notwithstanding the technological developments, carrying out lab experiments for this type of research still involves a lot of problems. Therefore, Yasuoka Lab intends to circumvent these problems by calculations, through unique simulations.

Q."Conventional lab experiments such as those for clathrate hydrates are often very difficult because they tend to involve high pressures or hazardous materials. Furthermore, setting up an experimental apparatus can be very expensive and time consuming, as one has to design and assemble the device. If experiments can be replaced by computer simulations, which cuts costs and eliminates hazards, the advantage of saving both time and money becomes noteworthy. So I think that from now on, simulations are going to become more common."

The Yasuoka Lab anticipates that this research method can be applied to a broad range of fields, which includes the environment and healthcare by developing next-generation energy sources and materials. Thus the Lab will continue its R&D, and present their results from Keio University to the world.

Q."Our research can be conducted by any student in Japan or overseas with equal quality. And I am confident that we are a world leader in this field. Our students write up their research results as theses for their dissertations, and these results are world-class. So we also publish many papers in world renowned international journals. In that sense, I think students from overseas would find it worth their while to come here to study."

Видео Leading the world in molecular dynamics simulation канала 慶應義塾Keio University