Tag Archives: Linda Nazar

A treasure trove of molecule and battery data released to the public

Scientists working on The Materials Project have taken the notion of open science to their hearts and opened up access to their data according to a June 9, 2016 news item on Nanowerk,

The Materials Project, a Google-like database of material properties aimed at accelerating innovation, has released an enormous trove of data to the public, giving scientists working on fuel cells, photovoltaics, thermoelectrics, and a host of other advanced materials a powerful tool to explore new research avenues. But it has become a particularly important resource for researchers working on batteries. Co-founded and directed by Lawrence Berkeley National Laboratory (Berkeley Lab) scientist Kristin Persson, the Materials Project uses supercomputers to calculate the properties of materials based on first-principles quantum-mechanical frameworks. It was launched in 2011 by the U.S. Department of Energy’s (DOE) Office of Science.

A June 8, 2016 Berkeley Lab news release, which originated the news item, provides more explanation about The Materials Project,

The idea behind the Materials Project is that it can save researchers time by predicting material properties without needing to synthesize the materials first in the lab. It can also suggest new candidate materials that experimentalists had not previously dreamed up. With a user-friendly web interface, users can look up the calculated properties, such as voltage, capacity, band gap, and density, for tens of thousands of materials.

Two sets of data were released last month: nearly 1,500 compounds investigated for multivalent intercalation electrodes and more than 21,000 organic molecules relevant for liquid electrolytes as well as a host of other research applications. Batteries with multivalent cathodes (which have multiple electrons per mobile ion available for charge transfer) are promising candidates for reducing cost and achieving higher energy density than that available with current lithium-ion technology.

The sheer volume and scope of the data is unprecedented, said Persson, who is also a professor in UC Berkeley’s Department of Materials Science and Engineering. “As far as the multivalent cathodes, there’s nothing similar in the world that exists,” she said. “To give you an idea, experimentalists are usually able to focus on one of these materials at a time. Using calculations, we’ve added data on 1,500 different compositions.”

While other research groups have made their data publicly available, what makes the Materials Project so useful are the online tools to search all that data. The recent release includes two new web apps—the Molecules Explorer and the Redox Flow Battery Dashboard—plus an add-on to the Battery Explorer web app enabling researchers to work with other ions in addition to lithium.

“Not only do we give the data freely, we also give algorithms and software to interpret or search over the data,” Persson said.

The Redox Flow Battery app gives scientific parameters as well as techno-economic ones, so battery designers can quickly rule out a molecule that might work well but be prohibitively expensive. The Molecules Explorer app will be useful to researchers far beyond the battery community.

“For multivalent batteries it’s so hard to get good experimental data,” Persson said. “The calculations provide rich and robust benchmarks to assess whether the experiments are actually measuring a valid intercalation process or a side reaction, which is particularly difficult for multivalent energy technology because there are so many problems with testing these batteries.”

Here’s a screen capture from the Battery Explorer app,

The Materials Project’s Battery Explorer app now allows researchers to work with other ions in addition to lithium.

The Materials Project’s Battery Explorer app now allows researchers to work with other ions in addition to lithium. Courtesy: The Materials Project

The news release goes on to describe a new discovery made possible by The Materials Project (Note: A link has been removed),

Together with Persson, Berkeley Lab scientist Gerbrand Ceder, postdoctoral associate Miao Liu, and MIT graduate student Ziqin Rong, the Materials Project team investigated some of the more promising materials in detail for high multivalent ion mobility, which is the most difficult property to achieve in these cathodes. This led the team to materials known as thiospinels. One of these thiospinels has double the capacity of the currently known multivalent cathodes and was recently synthesized and tested in the lab by JCESR researcher Linda Nazar of the University of Waterloo, Canada.

“These materials may not work well the first time you make them,” Persson said. “You have to be persistent; for example you may have to make the material very phase pure or smaller than a particular particle size and you have to test them under very controlled conditions. There are people who have actually tried this material before and discarded it because they thought it didn’t work particularly well. The power of the computations and the design metrics we have uncovered with their help is that it gives us the confidence to keep trying.”

The researchers were able to double the energy capacity of what had previously been achieved for this kind of multivalent battery. The study has been published in the journal Energy & Environmental Science in an article titled, “A High Capacity Thiospinel Cathode for Mg Batteries.”

“The new multivalent battery works really well,” Persson said. “It’s a significant advance and an excellent proof-of-concept for computational predictions as a valuable new tool for battery research.”

Here’s a link to and a citation for the paper,

A high capacity thiospinel cathode for Mg batteries by Xiaoqi Sun, Patrick Bonnick, Victor Duffort, Miao Liu, Ziqin Rong, Kristin A. Persson, Gerbrand Ceder and  Linda F. Nazar. Energy Environ. Sci., 2016, Advance Article DOI: 10.1039/C6EE00724D First published online 24 May 2016

This paper seems to be behind a paywall.

Getting back to the news release, there’s more about The Materials Project in relationship to its membership,

The Materials Project has attracted more than 20,000 users since launching five years ago. Every day about 20 new users register and 300 to 400 people log in to do research.

One of those users is Dane Morgan, a professor of engineering at the University of Wisconsin-Madison who develops new materials for a wide range of applications, including highly active catalysts for fuel cells, stable low-work function electron emitter cathodes for high-powered microwave devices, and efficient, inexpensive, and environmentally safe solar materials.

“The Materials Project has enabled some of the most exciting research in my group,” said Morgan, who also serves on the Materials Project’s advisory board. “By providing easy access to a huge database, as well as tools to process that data for thermodynamic predictions, the Materials Project has enabled my group to rapidly take on materials design projects that would have been prohibitive just a few years ago.”

More materials are being calculated and added to the database every day. In two years, Persson expects another trove of data to be released to the public.

“This is the way to reach a significant part of the research community, to reach students while they’re still learning material science,” she said. “It’s a teaching tool. It’s a science tool. It’s unprecedented.”

Supercomputing clusters at the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility hosted at Berkeley Lab, provide the infrastructure for the Materials Project.

Funding for the Materials Project is provided by the Office of Science (US Department of Energy], including support through JCESR [Joint Center for Energy Storage Research].

Happy researching!

Canadian federal government coughs up funds ($1.8M) for ecoEnergy project at the University of Waterloo Institute for Nanotechnology

Stephen Harper, Prime Minister of  Canada, recently announced a series of 32 grants for Natural Resources Canada’s ecoENERGY Innovation Initiative. From the May 3, 2013 announcement,

To this end, on May 3, 2013, Prime Minister Stephen Harper announced support of more than $82 million through Natural Resources Canada’s ecoENERGY Innovation Initiative (ecoEII) for 55 innovative projects across Canada. Of these, 15 will be pre-commercialization demonstration projects to test the feasibility of various technologies, and 40 will be research and development projects to address knowledge gaps and bring technologies from the conceptual stage to the ready-to-be-tested stage of development.

For all projects, funding provided by NRCan will be allocated from the date of signature of contribution agreements until March 31, 2016, the project end date.

Since 2006, the Government of Canada has taken action to reduce greenhouse gas emissions and build a more sustainable environment through more than $10 billion in investments in green infrastructure, energy efficiency, clean energy technologies and the production of cleaner energy and cleaner fuels.

….

High Energy Density Energy Storage for Automotive Applications
Lead Proponent: University of Waterloo
Location: Waterloo, Ontario
Funding: $1,870,000

Today’s electric vehicles are limited by driving range and cost, both of which greatly depend on the electric vehicle’s battery pack. The objective of this project is to develop advanced energy materials based on nanotechnology concepts for high energy density storage.

There’s more about the announcement in a May 14, 2013 news item in the LabCanada.com Daily news,

Led by Professor Linda Nazar of the Faculty of Science and the Waterloo Institute for Nanotechnology at the University of Waterloo, the study will examine completely new approaches to materials and chemical components of batteries that could result in more powerful, and longer-lasting batteries for hybrid electric or electric cars.

“The funding from Natural Resources Canada allows us to expand our electrochemical energy storage laboratory here at Waterloo to explore beyond lithium-ion batteries using nanotechnology and completely different approaches to battery chemistry,” said Professor Nazar, a Canada Research Chair in Solid State Energy Materials. “This research is high-risk, but it has the potential to create batteries with much greater storage capacity and at lower costs.”

Natural Resources Canada (NRCan) is providing $1.8 million over four years to Professor Nazar for her work titled High Energy Density Storage for Automotive Applications.  Partnerships on the project include Hydro-Québec, the Korea Institute of Energy Technology Evaluation and Planning, and BASF (SE).

For anyone who’s interested in Natural Resources Canada’s ecoENERGY Innovation Initiative (ecoEII), here’s the website.

University of Waterloo Canada Research for Nanotechnology

The University of Waterloo’s (Ontario, Canada), Professor Linda Nazar of the Waterloo Institute for Nanotechnology (Note: Website say ‘for’ but the news item states ‘of’.) just had her position as a Canada Research Chair renewed and consequently received a grant of $1.4M for her work in alternative energy. From the March 23, 2012 news item on Nanowerk,

The six Canada Research Chairs from the University of Waterloo included a CRC in Solid State Energy Materials, going to Professor Linda Nazar, Waterloo Institute of Nanotechnology. She receives $1.4 million over seven years (Renewal). Research: One of the greatest challenges to the sustainable energy field is adequate storage. For 15 years, Nazar has focused her research on developing new materials to store and deliver energy at a high rate. This ongoing work is exploring the potential of nanotechnology to improve rechargeable batteries, like those used in plug-in hybrid vehicles.

For anyone not familiar with the funding programme (from the news item),

Canada Research Chairs is a federally funded program that is part of a strategy to make Canada one of the top research and development countries in the world. The program invests $300 million annually to attract and retain to top researchers in the world.

The Nazar Group lab can be found here. Excerpted from the Group’s home page,

Research Interests:

§     Design of nanomaterials for energy storage, conversion and delivery applications

§     Materials solid state chemistry and nanotechnology

§     Li-ion and lithium batteries; fuel cells; supercapacitors; hydrogen storage materials

§     Fundamental solid state chemistry & structure-property relationships

§     Mesoporous and nanoporous materials

Professor Linda Nazar is a faculty member of the Department of  Chemistry at the University of Waterloo, and is cross appointed  to the Department of Electrical Engineering. Prof. Nazar, holder  of a Tier 1 Canada Research Chair in Solid State Materials since 2004, has focused her research on developing new materials for energy storage and conversion for the past 15 years. She has published well over 100 papers, review articles and patents in the field which are cited on average over 125 times each year.

Congratulations!