J-OCTA Technical Week 2023 Online Video Streaming

Modeling and Materials Informatics at 3M

3M
Corporate Research Lab
Modeling and Simulation Specialist
Dr. Zhuonan Liu

In this talk, the current state of Modeling and Simulation as long as Materials Informatics will be discussed. Some case studies will be shared with the audience to demostrate how modeling and simulation and materials informatics are being leveraged at 3M.

J-OCTA applications to in space manufacturing and nanofluidic technologies

Lancaster University
Physics Senior Research Fellow
Dr. Dmitry Luchinsky

We consider examples of J-OCTA software application to physics-based analysis of in-space manufacturing technologies. Firstly, we consider an atomistic model of thermal welding at the polymer-polymer interface for applications to 3D manufacturing by following diffusion of polymer chains. We show that each component of the polymer blend has its own characteristic time of diffusion and that both strain-stress and shear viscosity curves agree with experimental data. Next, nonlinear shrinkage of the metal part during manufacturing by bound metal deposition under microgravity, is considered using a multi-scale physics-based approach that spans from atomistic dynamics to full-part shrinkage. At the smallest scale we use atomistic dynamics to simulated sintering of a few Ti6Al4V nanoparticles, study sintering mechanisms and estimate important parameters including grain boundary width and diffusion rates of the atoms at the surface that are used at the other scales of modeling. Finally, we analyze selective ionic conduction through an artificial nanopore in a graphene sheet motivated by applications to desalination and energy harvesting. We build distributions of the number and orientation of water molecules in the ions hydration shells providing novel insight into the ion-water-carbon interaction at the nanopore.

Study of polymer rheology by corase-grained simulations

Prof. Jun-ichi Takimoto
Department of Organic Materials Science
Yamagata University

Coarse grained models are quite useful for studying polymer rheology and dynamics, since many rheological properties are "universal", i.e., independent of the chemical details of the polymer chains. In this talk, first I will give a short introduction to the linear polymer rheology, especially the prediction of Rouse and Tube models, and their confirmation by molecular dynamics (MD) simulation using a corse-grained model. Next I will discuss primitive path analysis (PPA) for finding entanglement spacing of a given polymer and its application to miscible polymer blends, and discuss the tube diameter in the blends. Then I will show results of a slip-link model, a model that is further coarse grained and takes account of only entanglements. Finally I will show a few unsolved problems of non-linear rheology and present our (un-finished) work for investigating these problems.

Visualization and multi-scale modeling of adhesion phenomena

Associate Prof. Tetsuo Yamaguchi
Department of Biomaterial Sciences
The University of Tokyo

In this talk, we introduce some examples on the analyses of adhesion phenomena for soft viscoelastic materials. We explain meso-scopic and dynamical features of deformation, debonding and fracture of such materials, and then discuss how experiment and modeling should be communicated and how a multi-scale model should be constructed.

Overview of U2M project and extended OCTA, and recent R&D topics

Dr. Takeshi Aoyagi
Principal Expert
Informatics Initiative
Asahi Kasei Corporation

The NEDO Project "Ultra High-Throughput Design and Prototyping Technology for Ultra Advanced Materials Development Project (U2M Project)" which was conducted from FY2016 to FY2022, mainly targets organic and polymeric materials and aimed to accelerate the speed of research and development utilizing AI technology in addition to calculation, process, characterization technologies. This presentation will introduce overview and outcomes of U2M project. Especially, an extension of functions of OCTA was conducted in U2M project, and new functions of extended OCTA such as image analysis and linkage with machine learning tools are implemented. Such functions of extended OCTA are being implemented to free version of OCTA, and the details of new functions will be introduced. In addition, COGNAC update and recent research project related a collaboration of coarse-grained simulation and machine learning will be introduced.

Introduction to GENESIS for molecular dynamics simulations

Dr. Suyong Re
Senior Researcher
Artificial Intelligence Center for Health and Biomedical Research
National Institutes of Biomedical Innovation, Health and Nutrition

"GENESIS: GENeralized-Ensemble Simulation System" is a molecular dynamics simulation software developed by RIKEN Sugita team and co-workers. It is highly versatile software that not only exhibits high parallel performance on supercomputers but also supports GPUs. It allows the all-atom, coarse-grained, and quantum-classical hybrid calculations with various functions for efficient conformational sampling and free energy analysis. A wide range of applications are expected in the fields of drug discovery and material design. We will introduce various functions of GENESIS to be used for researchers not only in academia but also in industry.

Atomistic Simulation Advanced Platform (ASAP) for materials design with ab initio methods

Dr. Federico Marchesin
Product manager, Software development,
SIMUNE Atomistics

ASAP is a powerful platform for materials design and atomistic modeling. The platform features several automated workflows designated to model and analyze structural, chemical, electronic, dynamic, optical properties of a wide range of systems of industrial interest (OLED, dyes, oxide electronics, polymers additives, polymer industry, large scale bio-systems). This presentation demonstrates the capabilities of ASAP such as: powerful structure builder, flexible workflows, local and remote calculation control. We will give an overview of advanced ASAP functionalities such as the TranSIESTA workflow for evaluation of transport properties, charge analysis, DFT+U and access to a dedicated terminal window enabling flexible scripting. As ASAP integrates the SIESTA package, we will discuss its latest developments such as the recently improved Linear-Scaling method that enables computations of large scale systems (several thousands of atoms).