Better batteries start with basics -- and a big computer
UC chemists used quantum simulations to understand a solvent that holds promise for green energy
2021-03-19
(Press-News.org) To understand the fundamental properties of an industrial solvent, chemists with the University of Cincinnati turned to a supercomputer.
UC chemistry professor and department head Thomas Beck and UC graduate student Andrew Eisenhart ran quantum simulations to understand glycerol carbonate, a compound used in biodiesel and as a common solvent.
They found that the simulation provided detail about hydrogen bonding in determining the structural and dynamic properties of the liquid that was missing from classical models. The study was published in the Journal of Physical Chemistry B.
Glycerol carbonate could be a more environmentally friendly chemical solvent for things like batteries. But chemists have to know more about what's going on in these solutions. They studied the compounds potassium fluoride and potassium chloride.
"The study we did gives us a fundamental understanding of how small changes to a molecular structure can have larger consequences for the solvent as a whole," Eisenhart said. "And how these small changes make its interactions with very important things like ions and can have an effect on things like battery performance."
Water is a seemingly simple solvent, as anyone who has stirred sugar in their coffee can attest.
"People have studied water for hundreds of years -- Galileo studied the origin of flotation in water. Even with all that research, we don't have a complete understanding of the interactions in water," Beck said. "It's amazing because it's a simple molecule but the behavior is complex."
For the quantum simulation, the chemists turned to UC's Advanced Research Computing Center and the Ohio Supercomputer Center. Quantum simulations provide a tool to help chemists better understand interactions on an atomic scale.
"Quantum simulations have been around for quite a while," Eisenhart said. "But the hardware that's been evolving recently -- things like graphics processing units and their acceleration when applied to these problems -- creates the ability to study larger systems than we could in the past."
"How do ions dissolve in this liquid compared to water? First we had to understand what the basic structure was of the liquid," Beck said.
The research was funded by a grant from the National Science Foundation.
Every lithium ion battery contains a solvent. Finding a better one could improve energy storage and efficiency.
"The world is moving in a sustainability direction. It's pretty clear that wind and solar will be two major contributors along with other green energy," Beck said. "But the energy generated is intermittent. So you need methods for large-scale energy storage so that if it's cloudy for two days, a city can stay running."
INFORMATION:
[Attachments] See images for this press release:
ELSE PRESS RELEASES FROM THIS DATE:
2021-03-19
During a public health crisis like the COVID-19 pandemic, U.S. hospitals need to allocate scarce medical resources in an equitable manner, according to clinicians and ethicists at the University of Miami Miller School of Medicine.
"Significant concerns have been raised that crisis standards of care may be biased against certain patients based on race or ethnicity," said Hayley Gershengorn, M.D., associate professor of pulmonary and critical care medicine. "To examine that issue, we analyzed over a thousand medical records from two academic hospitals where University of Miami faculty see patients and found no disparities ...
2021-03-19
In-school COVID-19 transmission is rare - even among close school contacts of those who test positive for the virus - when schools heed public health precautions such as mandatory masking, social distancing and frequent hand-washing, according to results of a pilot study in Missouri aimed at identifying ways to keep elementary and secondary schools open and safe during the pandemic. A close contact is anyone who has been within 6 feet for more than 15 minutes in a 24-hour period with someone infected with COVID-19.
The study is part of a larger, ongoing collaboration involving the Centers for Disease Control and Prevention (CDC), Washington University School of Medicine in St. Louis, ...
2021-03-19
LOS ALAMOS, N.M., March 19, 2021--Many machine learning algorithms on quantum computers suffer from the dreaded "barren plateau" of unsolvability, where they run into dead ends on optimization problems. This challenge had been relatively unstudied--until now. Rigorous theoretical work has established theorems that guarantee whether a given machine learning algorithm will work as it scales up on larger computers.
"The work solves a key problem of useability for quantum machine learning. We rigorously proved the conditions under which certain architectures of variational quantum algorithms will or will not have barren plateaus as they are scaled up," said Marco Cerezo, lead author on the paper published in Nature Communications ...
2021-03-19
Notwithstanding last month's cold snap in Texas and Louisiana, climate change is leading to warmer winter weather throughout the southern U.S., creating a golden opportunity for many tropical plants and animals to move north, according to a new study appearing this week in the journal Global Change Biology.
Some of these species may be welcomed, such as sea turtles and the Florida manatee, which are expanding their ranges northward along the Atlantic Coast. Others, like the invasive Burmese python -- in the Florida Everglades, the largest measured 18 feet, end-to-end --maybe less so.
Equally unwelcome, and among the quickest to spread into warming areas, are ...
2021-03-19
In light of recent extreme climate events--from wildfires blazing through the western US to snowstorms sweeping Texas into a blackout--climate scientists and media outlets have repeatedly called out the urgency of tackling the climate crisis. But in a new study published March 19 in the journal One Earth, researchers found that emphasizing urgency alone is not enough to kindle public support for climate change policies.
"We had the impression that policymakers shy away from enacting ambitious, stringent climate policy because they're afraid of ...
2021-03-19
IIASA researchers worked with local stakeholders from the East African Community to explore and co-develop regional water scenarios that can enhance understanding of the up- and downstream water sector interactions in the extended Lake Victoria Basin to facilitate rational water resource planning.
East Africa is the world's fastest growing region outside of Asia, with an estimated growth of 5% and above over the last decade. Part of this success can likely be attributed to the East Africa Vision 2050, which was launched in 2015 by the Heads of States of the East African Community (EAC) - an intergovernmental organization composed of six countries in the African Great Lakes ...
2021-03-19
PITTSBURGH, March 19, 2021 - A University of Pittsburgh School of Medicine-led survey of dozens of surge capacity managers at hospitals nationwide captures the U.S. health care system's pandemic preparedness status in the months before the first COVID-19 cases were identified in China.
Published today in the journal JAMA Network Open, the investigation details the strain experienced by U.S. hospitals during the 2017-18 influenza season, which was marked by severe illness and the highest infectious disease-related hospitalization rates in at least a decade. At the time, pandemic planning ...
2021-03-19
A new research study at the University of Chicago Medicine has found that when it comes to COVID-19, having vitamin D levels above those traditionally considered sufficient may lower the risk of infection, especially for Black people.
The study, published March 19 in JAMA Open Network, retrospectively examined the relationship between vitamin D levels and likelihood of testing positive for COVID-19. While levels of 30 ng/ml or more are usually considered "sufficient," the authors found that Black individuals who had levels of 30 to 40 ng/ml had a 2.64 times higher risk of testing ...
2021-03-19
What The Study Did: This analysis examined how patients with multiple sclerosis who have COVID-19 fare and what patient and disease characteristics are associated with worse outcomes.
Authors: Amber Salter, Ph.D., of Washington University in St Louis, is the corresponding author.
To access the embargoed study: Visit our For The Media website at this link https://media.jamanetwork.com/
(doi:10.1001/jamaneurol.2021.0688)
Editor's Note: The article includes conflict of interest and funding/support disclosures. Please see the article for additional information, including other authors, author contributions and affiliations, conflict of interest and financial disclosures, ...
2021-03-19
What The Study Did: Researchers examined if differences in vitamin D levels greater than levels traditionally considered sufficient (30 ng/mL) are associated with having test results positive for COVID-19 in White and in Black individuals.
Authors: David O. Meltzer, M.D., Ph.D., of the University of Chicago, is the corresponding author.
To access the embargoed study: Visit our For The Media website at this link https://media.jamanetwork.com/
(doi:10.1001/jamanetworkopen.2021.4117)
Editor's Note: The article includes funding/support disclosures. Please see the article ...
LAST 30 PRESS RELEASES:
[Press-News.org] Better batteries start with basics -- and a big computer
UC chemists used quantum simulations to understand a solvent that holds promise for green energy
