[Tutorial] Stress control molecular dynamics simulation methods designed for simulating soft matter by Keiko Aoki

Date: Thursday, Jan 11, 2024
Time: 15:00 - 16:00
Location: L4E48 (Lab 4, level E)　NO Zoom

Speaker: Dr. Keiko Aoki, currently visiting OIST through the Theoretical Sciences Visiting Program (TSVP) until February 27th, 2024.

Title: [Tutorial] Stress control molecular dynamics simulation methods designed for simulating soft matter

Abstract: Stress control molecular dynamics (MD) methods guarantee the system to be under hydrostatic pressure (or other condition) even in non-equilibrium processes. Time evolution under constant surface tension can be investigated by one of the stress control methods as well. This is in contrast to conventional MD methods where only ensemble average can be controlled. The method is effective to investigate self-organization of soft matter, as well as glassy metastable states. Discovery of a new liquid crystal phase by the stress control method will be discussed.

Profile: Keiko Aoki is an independent researcher based in Tokyo. Her main research field is condensed matter physics, and her main tool for research is molecular/particle dynamics simulation.
Since anisotropically fluctuating systems, such as liquid crystals and soft matter could not be properly treated by conventional molecular dynamics (MD) methods, we have developed a set of simulation methods which are called stress control methods. Stress control MD methods guarantee the system to be under hydrostatic pressure (or other condition) even in non-equilibrium processes. Time evolution under constant surface tension can be investigated by one of the stress control methods as well. This is in contrast to conventional MD methods, where only ensemble average can be controlled. The method is effective to investigate self-organization of soft matter, as well as glassy metastable states. ORCID ID

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