Materials Research Society Fall Meeting 2021

December 6 - 8, 2021 (virtual)


PNNL experts will be speaking at the virtual Material Research Society Dec 6 - 8, 2021.

(Image by Chris DeGraaf | Pacific Northwest National Laboratory)

December 6 - 8, 2021

Pacific Northwest National Laboratory (PNNL) scientists will be joining their peers from around the world to discuss materials computing and data science; electronics, optics, and quantum materials; structural and functional materials; characterization; energy and sustainability; and biomaterials and soft materials at the virtual Materials Research Society (MRS) Fall 2021 conference. Check out the list of PNNL invited speakers and their teams as well as co-organizers below and add them to your MRS schedule. 

PNNL Presenters

December 6, 2021

Morphological Changes and Their Effects on Material Properties in Natural Gas Medium Density Polyethylene Pipe in Low Pressure Hydrogen

Kevin Simmons (presenter), Lisa Fring, Wenbin Kuang, Yongsoon Shin, with Rakish Shrestha and Christopher San Marchi (Sandia National Laboratories)

group of four scientists
Presenter Kevin Simmons (left) and his team

EN14.09.04 | 9:15 a.m. EDT

As the energy sector decarbonizes, hydrogen is being considered as a medium to store and convey renewable energy, for example in the natural gas networks. Therefore, the interactions of hydrogen with structural materials in existing energy infrastructure is needed. Medium density polyethylene (MDPE) pipelines are commonly used in distribution gas networks to deliver natural gas from the transmission system to the end user. The open literature contains limited information on the effects of hydrogen (either pure or blended into natural gas) on these commonly used materials. In this research, the morphological changes, transport and mechanical properties associated with exposure to hydrogen were evaluated. READ MORE 

Advanced Imaging to Study Hydrogen Compatibility of Polymers for Hydrogen Infrastructure

Wenbin Kuang (Presenter), Kevin Simmons, Yongsoon Shin, Bruce Arey, Alice Dohnalkova, with Nalini Menon (Sandia National Laboratories)

Five researchers in a ribbon
Presenter Wenbin Kuang (left) and his team.

EN14.09.05 | 9:30 a.m. EDT

The U.S. Department of Energy Hydrogen and Fuel Cell Technologies Office launched the H2@Scale program to improve the durability and reliability of materials for hydrogen infrastructure to facilitate widespread utilization of hydrogen. Pacific Northwest National Laboratory leads a multi-lab effort to understand the mechanisms of hydrogen-polymer interactions with the goal of developing polymers with improved resistance to hydrogen degradation. Model nitrile butadiene and ethylene propylene diene rubber compounds were formulated collaboratively with Kyushu University to investigate how each constituent responds to high-pressure hydrogen exposure in such complex systems. READ MORE

Effect of Hydrogen on Tensile Properties of Stainless Steels at Cryogenic Temperatures

Daniel Merkel (presenter), Ethan Nickerson, Robert Seffens, Kevin Simmons, with Christopher San Marchi, Brian Kagay, and Joseph Allen Ronevich (Sandia National Laboratories)

Four researchers in a ribbon
Presenter Daniel Merkel (left) and his team.

EN14.10.02 | 11 a.m. EDT

Safe and efficient hydrogen storage and distribution are key challenges to realizing hydrogen as an alternative energy carrier. To this end, cryogenic liquid and cryo-compressed gaseous hydrogen are considered high energy density alternatives to ambient temperature gaseous hydrogen. However, these alternatives have significant material demands: extreme temperature (20 K) and pressure (700 bar) as well as the insidious effects of hydrogen. Austenitic stainless steels are widely used for cryogenic pressure vessels owing to relatively high ductility even at 4 K. READ MORE

Development of PEO-Based Polymer-In-Salt Electrolytes for High-Voltage Lithium Metal Batteries

Wu Xu (presenter), Haiping Wu, Peiyuan Gao, Hao Jia, and Ji-Guang Zhang

Five researchers in a ribbon
Wu Xu (presenter) and his team.

EN02.12.03 | 1:30 p.m. EDT

Rechargeable lithium (Li) metal batteries are regarded as the next-generation power sources due to their high energy density that can potentially reach 500 Wh kg-1 at cell level. The success of high energy-density Li metal batteries largely depends on the development of electrolytes because the electrolyte should be chemically and electrochemically stable on both Li metal anode and high-voltage cathode, suppress the growth of mossy/dendritic Li morphology and prevent the penetration of Li dendrites. Currently, the liquid electrolytes have achieved much progress, reaching a high Li Coulombic efficiency (CE) about 99.5% and a high voltage stability up to 4.5 V. READ MORE

Physics-Informed CoKriging Model of a Redox Flow Battery

Amanda Howard (presenter), Alexandre Tartakovsky (PNNL and University of Illinois at Urbana-Champaign), and Panagiotis Stinis

Three researchers in a ribbon
Presenter Amanda Howard (left) and her team.

CH04-10-05 | 2 p.m. EDT

Redox flow batteries (RFBs) offer the capability to store large amounts of energy cheaply and efficiently, however, there is a need for fast and accurate models of the charge-discharge curve of a RFB to potentially improve the battery capacity and performance. We develop a multifidelity model for predicting the charge-discharge curve of a RFB. In the multifidelity model, we use the Physics-informed CoKriging (CoPhIK) machine learning method trained on experimental data and constrained by the so-called ``zero-dimensional'' physics-based model. READ MORE

A Rational Strategy for Linking the Properties of Hydrogen Carriers with the Needs of Energy Storage Use Cases

Mark Bowden (presenter), Ba Tran, Kriston Brooks, and Tom Autrey

Four researchers in a ribbon
Presenter Mark Bowden (left) and his team.

EN14.11.04 | 2:15 p.m. EDT

The successful deployment of hydrogen carriers requires careful consideration of chemical properties, engineering factors, and economic realities. The carrier effort in PNNL focuses on identifying and addressing the research needs of potential use cases that will benefit from large scale stable energy storage. The properties of the carriers must be matched to the needs of the use cases, which cover a wide range of scales, storage duration, and delivery rates. Hydrogen storage for stationary back-up or load-levelling applications poses different challenges from uses where the carrier must be transported over large distances between storage and release. READ MORE

Reversible Ketone Hydrogenation and Dehydrogenation for Aqueous Organic Redox Flow Batteries

Wei Wang (presenter)

EN12.12.01 | 4 p.m. EDT

Man with dark hair, glasses and tie.
Presenter Wei Wang

Aqueous soluble organic (ASO) redox-active materials have recently shown great promise as alternatives to transition metal ions to be employed as energy-bearing active materials in redox flow batteries for large-scale energy storage because of their structural tunability, cost-effectiveness, availability, and safety features. Development so far however has been limited to a small palette of organics that are aqueous soluble and tend to display the necessary redox reversibility within the water stability window. There is however noticeably much larger number of organic molecules that exhibit some degree of irreversible redox activities. READ MORE

Reference: Feng et al., Science 372, 836–840 (2021)

First-Principles Elucidation of Initial Dehydrogenation Pathways in Mg(BH4)2

Liwan Wan (presenter) and Brandon Wood (Lawrence Livermore National Laboratory, and Tom Autrey (PNNL)

EN14.12.04 | 5 p.m. EDT

man in glasses and blue shirt
Team member Tom Autrey

Hydrogen is a promising technology for long-term energy storage and realization of zero CO2 emission. However, utilizing hydrogen as a fuel presents practical challenges due to its low volumetric energy density and therefore requires development of advanced storage medium. Complex magnesium borohydride, Mg(BH4)2, possesses one of the highest gravimetric (14.8 wt.%) and volumetric (112 g/L) hydrogen storage density. Yet practical challenges remain due to kinetic limitations to realize full reversibility for de- and re-hydrogenations. READ MORE

December 7, 2021

Facile Protection Layer Suppressing Surface Contamination of Cobalt-Free Cathodes for Lithium-Ion Batteries

Ju-Myung Kim (presenter), Yaobin Xu, Mark Engelhard, Jiangtao Hu, Hyung-Seok Lim, Hao Jia, Bethany Matthews, Chongmin Wang, and Wu Xu

Eight researchers in a ribbon
Presenter Ju-Myung Kim (left) and her team.

EN12.16.06 | 2:45 p.m.

In recent years, tremendous researches have been conducted to achieve high-energy-density lithium (Li)-ion batteries. Among various candidates, cobalt (Co)-free/nickel (Ni)-rich layered cathode materials are considered as one of the promising candidates that can provide practical battery use and cost reduction. However, the Co-free/Ni-rich layered cathode materials have a highly reactive surface that can easily lead to inevitable contaminations in air by forming residual Li compounds such as LiOH and Li2CO3 which cause capacity decay and poor cell performance. Here, we demonstrate the effectiveness of a thin polyimide/polyvinyl pyrrolidone (PI/PVP, as referred to as PP) layer to protect LiNi0.96Mg0.02Ti0.02O2 (NMT) cathode particles under storage in an atmosphere with ~30% humidity for two weeks. READ MORE

Solid-Electrolyte Interphase Progressive Growth Towards the Si Interior

Yang He (presenter, University of Science and Technology Beijing), Lin Jiang (Thermo Fisher Scientific), and Chongmin Wang (PNNL)

Chongmin Wang
Team member Chongmin Wang

EN02.18.10 | 5:53 p.m. EDT

Solid-electrolyte interphase (SEI), a layer formed on the electrode surface, is essential for electrochemical reactions in batteries and critically governs the battery stability. Active materials, especially those with extremely high energy density, such as silicon (Si), often inevitably undergo large volume swing upon ion insertion and extraction, raising a critical question as how the SEI interactively responds to and evolves with the material and consequently controls the cycling stability of the battery. Here, by integrating sensitive elemental tomography, advanced algorithm and cryogenic scanning transmission electron microscopy, we unveil, in three-dimension, a correlated structural and chemical evolution of Si and SEI. READ MORE

Electrolyte Design for High Voltage and Safe Sodium Ion Batteries

Yan Jin (presenter), Phung Le, Thanh Vo, and Ji-Guang Zhang

Four researchers in a ribbon
Presenter Yan Jin (left) and her team.

EN12.18.06 | 9:25 p.m. EDT

Sodium (Na) ion battery (NIB) is an attractive alternative solution for stational energy storage and electrical vehicles because of its low cost and abundant availability. Although rapid progress has been made on electrode materials, the stable electrolyte that is compatible with both cathode and anode is still limited, which hinders large-scale application of NIBs. Here, we report a low flammable electrolyte for highly reversible and high voltage sodium ion batteries. The high capacity retention (>80% for 300 cycles) and high columbic efficiency can be achieved for high voltage (4.2 V) full cells because of the stable interphases on both cathode and anode sides. READ MORE

Enhanced Thermal Stability of LiPF6-Based Carbonate Electrolyte in Li-ion Battery at Elevated Temperatures

Mal-Soon Lee (presenter), Kee Sung Han, Sujong Chae, Vijayakumar Murugesan, and Karl Mueller

Five researchers in a ribbon
Presenter Mal-Soon Lee (left) and her team.

EN12.18.07 | 9:30 p.m. EDT

Electrolytes play a crucial role in lithium-ion batteries (LIBs) by strongly affecting longevity and safety. Lithium hexafluorophosphate (LiPF6) salt in carbonate-based solvents has been widely used as an electrolyte in commercial LIBs for over three decades. However, its insufficient thermal stability limits the cycle-life of LIBs. Studies have shown that the PF6 decomposition at elevated temperature is initiated by the reaction: LiPF6 → LiF + PF5. Nevertheless, the underlying process that triggers thermal decomposition of PF6 at elevated temperatures is still unknown and impedes our ability to design optimal electrolytes. READ MORE

December 8
Man in green and white shirt with blue background
Team member Praveen Thallapally.

Investigation of Molecular Mechanism of MOF-5 Self-Assembly Using  Coarse-Grained Models

Fanxi Wang, Abhishek Sose, Sanket Deshmukh (Virginia Tech) and Praveen Thallapally (PNNL)

DS02.21.01 | 4 p.m. EDT

The self-assembly of porous structures including metal-organic frameworks (MOFs) is a complex process. Even though MOF-5 is one of the most widely studied structures in the literature, very little is known about its self-assembly. In this study, the growth of 3-D structure of MOF-5 is successfully investigated using coarse-grained (CG) molecular dynamics (MD) simulations by employing different growth pathways. Interactions between metal nodes, linker, and solvent molecules were developed to reproduce their structure obtained from all-atom MD simulations. READ MORE

Symposium Co-Organizers

Symposium EN02—Solid-State Batteries—Electrodes, Electrolytes and  Interphases

Yuyan Shao

Man with glasses and grey sweater with blue checked collar







Symposium EN12—Advanced Materials and Chemistries for Low-Cost and Sustainable Batteries

Xiaolin Li

Man in glasses with red, white and blue plaid shirt