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The Battery Show Europe

Posted on May 16, 2024May 16, 2024 by mmauck
Conference

The Battery Show Europe

CalendarDate & Time
  • June 18th-20th, 2024
LocationLocation
  • Stuttgart, Germany
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Schrödinger is excited to be participating in The Battery Show Europe conference taking place on June 18th – 20th in Stuttgart, Germany. Join us for a presentation by Leonie Koch, Principal Application Scientist at Schrödinger, titled “A digital chemistry strategy to accelerate the design of novel battery technologies.”

icon time 10:30 AM – 10:45 AM
icon location Open Tech Forum
A digital chemistry strategy to accelerate the design of novel battery technologies

Leonie Koch, Principal Application Scientist, Schrödinger

Abstract: 
The battery market has become a critical economic sector within the automotive industry, demanding for improved, reliable, and lower cost solutions. Physics-based modeling and machine learning can significantly accelerate electrolyte selection and characterization, ensuring that target properties are met. In this presentation, we will show how Schrödinger’s  digital chemistry technology can catalyze selection processes by predicting key properties of battery electrolytes, using physically relevant descriptors, and the application of machine learned force fields to overcome the current limitations of ab-initio density functional theory calculations for getting insights into the nucleation and dynamic evolution of the complex solid electrolyte interphase (SEI) in next-generation battery technologies.

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Materials design in electronics industry: Application of materials informatics and cloud computing environment to the design of organic carrier transport materials

Posted on May 8, 2024May 10, 2024 by mmauck
Login to Watch Video 31:05

Materials design in electronics industry: Application of materials informatics and cloud computing environment to the design of organic carrier transport materials

Speakers:
Dr. Nobuyuki N. Matsuzawa
Engineering Division, Industrial Solutions Company Panasonic Corporation

Abstract:
In addition to the boosting CPU power owing to the progresses of semiconductor technology, recent expansion of the cloud computing environment is inducing a huge impact on materials design based on computational chemistry by drastically increasing the number of candidate molecules that can be calculated within a reasonable timeframe. Furthermore, rapid progresses in the area of materials informatics (MI) are accelerating the speed of performing prediction of material properties; now a prediction can be made within milliseconds by MI, as compared to hours or even days by the conventional computational methods. These progresses have enabled performing massive screening of millions of materials that might show desired properties. Results of the progresses of recent AI-related technologies are further being introduced to the area of materials development in a form of various proposals to realize the inverse materials design. In this talk, results of our trials to introduce such progresses to the materials design in electronic industry will be presented for the case of the design of organic carrier transport materials such as heteroacenes. Results of quarter million screen of such materials by using the cloud computing environment will be discussed in combination with the results of benchmark studies of various methods of inverse materials design such as deep reinforcement learning.

Molecular modeling of polycyanurates to predict thermophysical properties

Posted on May 8, 2024May 8, 2024 by mmauck
Login to Watch Video 33:45

Molecular modeling of polycyanurates to predict thermophysical properties

Speaker:
Dr. Levi Moore
US Air Force, Air Force Research Laboratory Aerospace Systems Directorate, Edwards AFB

Abstract:
Polycyanurates have enjoyed use in high-performance applications in aerospace as the resin component for high-temperature composites. Their high glass transition temperature and low water uptake are two of their most adventitious properties. However, little is known about how water resides in the systems, and despite their low water uptake, failure can occur if a part that has absorbed water experiences a rapid rise in temperature. Modelling and simulation can give insight into the molecular details of water uptake, leading to improved formulations or chemistries that reduce the water uptake of the system, but only if the model realistically represents the experimental system. Two crosslinking mechanisms for realistic construction of a simulated model were evaluated, and the better mechanism was used to prepare systems using varied polycyanurate chemistries. Simulated thermophysical properties like density and coefficient of thermal expansion compared well with literature, while the Tg and water uptake simulations were consistent with literature after correction. Radial distribution function (RDF) analysis showed the absorbed water molecules tended to aggregate in places where there was ample free volume, like around the phenol catalyst, unreacted chain ends, and the triazine crosslink, rather than the bridgehead, where the water molecules were hypothesized to aggregate.