Despite its ubiquitous presence in the everyday environment, our understanding of water has only slowly improved over the years. You may remember the scene in the 1993 movie Jurrasic Park where chaos theory is explained using a dripping water faucet. This scene is based on real science. Certain properties of water remain notoriously difficult to predict but with recent advances in cyberinfrastructure and advanced resources like NCSA’s Delta GPU-based supercomputer and SDSC’s Expanse, two powerful ACCESS resources, simulations of even the most difficult models can be attempted.
Machines aren’t the only things that have advanced far enough to make this breakthrough possible. The methodology has improved in the last three decades as well. Utilizing a method called first principles data-driven quantum simulations, the research team led by Francesco Paesani, chemistry and biochemistry professor at UC San Diego, was able to create a highly detailed many-body model of water called MB-pol. Their approach involved using the fundamental laws of quantum mechanics to predict the behavior of water molecules.
“Water’s simple formula belies its complex behavior,” Paesani said. “Using MB-pol, we’ve been able to model water across a wide range of temperatures and pressures, providing insights into how factors such as enthalpic, entropic and nuclear quantum effects shape its free-energy landscape. This work illustrates how recent advancements in first-principles, data-driven simulations have opened the door to realistic computational studies of complex molecular systems.”
Studies like these show the importance and power of using data-driven quantum simulations. By utilizing advanced computational methods, scientists can study complex systems like water with remarkable accuracy and detail in a highly customizable environment allowing for a greater understanding of complex systems. But there’s also a more immediate impact to this research. Using the MB-pol model, scientists could study how water might behave in a deep sea station or even on Mars. If humans ever plan to inhabit other planets, it’ll be simulations like these that ensure the fundamental necessities of life are taken care of for future explorers.
You can read more about this story here: The Many Phases of Water
Institution: NCSA (National Center for Supercomputing Applications), SDSC (San Diego Supercomputer Center)
University: UC San Diego
Funding Agency: NSF
Allocation Number: CHE110009
The science story featured here, allocated through August 31, 2022, was enabled through Extreme Science and Engineering Discovery Environment (XSEDE) and supported by National Science Foundation grant number #1548562. Projects allocated September 1, 2022 and beyond are enabled by the ACCESS program, which is supported by National Science Foundation grants #2138259, #2138286, #2138307, #2137603, and #2138296.