Скачать или смотреть Simulation and Visualization of Ice Nucleation on Alcohol Monolayers for Cryosurgery

Authors:
Will Usher, SCI Institute, University of Utah
Yuqing Qiu, Molinero Group, University of Utah,
Ingo Wald, Intel Corporation
Aaron Knoll, SCI Institute, University of Utah

Description:
In clinics, the minimally invasive freezing therapy, commonly known as cryosurgery, has been increasingly used for the controlled destruction of tumor tissue. Unfortunately, there remain issues in current practices that can limit the success of a cryosurgery. The most critical issues are insufficient freezing to completely destroy the target tumor tissue and also the damage incurred to surrounding healthy tissue. It is known that many biological and organic compounds can act as ice nucleating agents - allowing ice to form at higher temperatures. This allows the potential to develop adjuvants that are selectively targeted to cancer cells to promote thermal damage that is better focused on the destruction of the tumor. Unfortunately, it has been very difficult to probe the molecular mechanisms of ice nucleation. Yuqing Qiu and the Molinero group at the University of Utah have developed a new simulation model that allows for coarse grain simulations with sophisticated energy models. The software advancements in LAMMPS and architectural improvements in Knights Landing allow simulations with these models to be performed up to 7.6 times faster than could be achieved a year ago on E5-2697v3 “Haswell” processors with the LAMMPS software available at that time. Together, these achievements allow for routine simulation of the nucleation process in ice formation that can advance our understanding of the cryothermic injury process. In this simulation from Yuqing Qiu, we show ice nucleation on alcohol monolayers. Until recently, simulations at these time scales were not routinely possible.

Please see the Molinero group webpage for more information http://molinero.hec.utah.edu/index.html about the simulation.

Acknowledgements
This work was supported by the National Science Foundation through Award CHE-1305427 “Center for Aerosol Impacts on Climate and the Environment” and by the Center for High Performance Computing at The University of Utah and
the University of Utah Intel Vis Center and Intel Parallel Computing Center.