Presentation materials and videos from the 3rd "Matlantis User Conference" now available

PFCC held the 3rd Matlantis User Conference online on July 21, 2023, with presentations from two Matlantis users and members of Preferred Networks, the developers of Matlantis. A total of 162 people participated on the day.

Below are the presentation materials and videos from the Matlantis User Conference.
*Only information that can be made public will be released in sequence.

Solid catalyst research using Matlantis

Speakers
Professor Takashi Toriyao, Hokkaido University

Presentation materials

overview
There is still a large gap between theory and experiment in solid catalyst research, and it is difficult to verify hypotheses and predict catalyst properties without conducting experiments. The main reasons for this include the fact that the individual catalytic functions are not clear due to the heterogeneity of the solid surface, and that catalytic substances undergo dynamic mutations under reaction conditions. In this context, it is expected that research on solid catalyst systems that are difficult to evaluate using existing first-principles calculations can be accelerated by performing high-speed and high-precision catalyst simulations using Matlantis. In this presentation, we will introduce our recent efforts in solid catalyst research using Matlantis.

Understanding Complex Phenomena and Materials Screening with Matlantis: Application to Lubricant Design

Speakers
ENEOS Corporation

Presentation materials

Lecture video

Under preparation

overview
In these days when global warming has become a global issue, energy saving and high efficiency are required not only for products such as automobiles and home appliances, but also for the industrial equipment and manufacturing processes that manufacture them. Therefore, there is a growing need for materials that contribute to reducing friction loss in the sliding parts of the components that make up the equipment and in machining. The plastic processing of aluminum products scattered around us is no exception, and the lubricants used in processing are required to improve various performances such as low friction and anti-seizure. In this presentation, we will report on the results of clarifying the complex interfacial phenomena of lubricants using Matlantis and selecting the molecular structure of lubricants that contribute to low friction from a huge group of compounds based on that.

Calculating reaction paths and transition states using Matlantis

Speakers
Preferred Networks, Inc.

Presentation materials

Lecture video

overview
This presentation will discuss how to search for reaction paths and transition states using Matlantis. In particular, we will focus on a method to prioritize search from desired reactions using domain knowledge. The domain knowledge of chemists is used to create initial values for reaction path optimization, and the optimization of reaction paths and transition states can be made to proceed automatically, making it easier to benefit from Matlantis's high-speed potential. In this presentation, we will introduce a method to create initial values for reaction path optimization using a program that creates rough reaction paths to be implemented in Matlantis, and a method to automatically optimize rough reaction paths to obtain reaction paths and transition states using ReactionStringFeature already provided in Matlantis.