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Introduction

Welcome to the web-based virtual fab for Li ion battery materials!

Operation Concept of the Virtual Fab

This virtual fab is to provide the web-based working environment for virtual experiments of Li ion battery materials using the advanced multi-scale simulation technology.

This virtual fab results from the project "Development of Web-based Multiscale Simulation Platform for the Efficient Design of Energy Nano Materials" (#10041589) of the Industrial Strategic Technology Development Program funded by the Ministry of Trade, Industry & Energy of Korea. The project started in June, 2012 and will go for 5 years.

Owing to rapid increase in computing power and the development of advanced computation methods, predicting capability of the atomic level simulation remarkably increased and the computational design of materials becomes significant in modern materials development [1]. However, there exists a high entrance barrier for the people who is not familiar with the computational methods to use the massive computation tools for their own research.

We hope that our web-based materials design platform reduces the entrance barrier. Our strategy for developing the virtual fab can be thus expressed in one sentence.

"Mimics the real experimental working environment as closely as possible!"

Final goal of this project is to provide a robust and easy-to-use modeling and simulation environment to the R&D community in Li ion battery materials. Details of the project are available in Project page (mostly in Korean).

The platform is composed of Anode Materials Design Lab, Cathode Materials Design Lab, Electrolyte Design Lab, Anode Solid-Electrolyte-Interface (SEI) Simulation Lab, and Full Cell Simulation with Reliability Test Capability. Multiscale simulation technology ranging from electronic, atomic to continuum level were integrated in this virtual fab. This virtual fab will be combined with interatomic potential and materials structure and properties DB to provide more powerful materials informatics platform.

Many experts from research institute, universities and industry are involved in this project. Followings are the links to the research groups.


Structure of Virtual Fab

The virtual fab is composed of a gate page and five labs.

This virtual fab was optimized for Chrome browser. For the best result of the virtual fab, we recommend using Chrome.

Gate to Virtual Fab This is the main gate to the virtual fab. This virtual fab provides the working environment where many researchers can work together in a specific project. You can manage the project in the Account page. The Account page also provides the details of the account information and lists all the jobs you have performed for a specific project.

Anode Materials Design Lab You can make and manipulate the anode structure. Lithiation and delithiation of the anode can be simulated by the molecular dynamics simulation method. Li profile, total amount of lithium in anode, Li diffusivity, volume change and electrical potential can be characterized.

Cathode Materials Design Lab Possible candidates of the cathodes can be characterized by the first principles calculations. You can generate a number of cathodes with or without defects and dopants. Structural analysis, phase stability, electrochemical potential, kinetic character, and so on during lithiation and delithiation. Additionally, phase evolution during lithiation and delithiation can be investigated by the phase field model.

Electrolyte Design Lab You can enumerate the possible molecules to be used in electrolyte and characterize the electro chemical properties of the molecules (band gap, HOMO, LUMO, Ionization potential, viscosity, etc)

Anode SEI Simulation Lab You cam model the electrolyte-anode interface using the data in Anode Materials Design Lab and Electrolyte Design Lab. Molecular dynamics simulation is applied to simulate the interfacial reaction procedure. Decomposition of electrolyte molecules by the interfacial reaction is characterized. Single molecule reaction on anode surface can be also studied in atomic scale.

Reliability and Full Cell Simulation Lab Stress evolution during lithiation and delithiation is simulated by using FEM based continuum simulation. Physical properties of the for the simulation is conveyed from the materials design labs.

Publications by using iBat

  • [PDF] Jihwan Song, Junhyung Kim, Taewook Kang, Donghoul Kim, "Design of a Porous Cathod for Ultrahigh Performance of a Li-ion Battery: An Overlooked Pore Distribution", Sci. Rep. 7, 42521 (2017).
  • [PDF] Hyun Jung, Byung Chul Yeo, Kwang-Ryeol Lee, Sang Soo Han, "Atomistics of the Lithiation of Oxidized Silicon (SiOx) Nanowires in Reactive Molecular Dynamics Simulations", Phys. Chem. Chem. Phys., 18, 21078 (2016).
  • [PDF] Jin-Myoung Lim, Taesoon Hwang, Duho Kim, Min-Sik Park, Kyeongjae Cho, Maenghyo Cho, "Intrinsic Origins of Crack Generation in Ni-rich LiNi0.8Co0.1Mn0.1O2 Layered Oxide Cathode Material", Sci. Rep. 7, 39669 (2017).
  • [PDF] Eunkoo Lee, Kwang-Ryeol Lee, Byeong-Joo Lee, "An interatomic potential of Li-Mn-O system and molecular dynamics simulations on Li diffusion in spinel Li1-xMn2O4", J. Phys. Chem. C", 121, 13008 (2017).
  • [PDF] Kang-Seop Yun, Sung Jin Pai, Byung Chul Yeo, Kwang-Ryeol Lee, Sun-Jae Kim, Sang Soo Han, "Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field", J. Phys. Chem. Lett.", 8, 2812 (2017).
  • [PDF] Hyun Jung, Byung Chul Yeo, Kwang-Ryeol Lee, Sang Soo Han, "Atomistics of the lithiation of oxidized silicon (SiOx) nanowires in reactive molecular dynamics simulations", Phys. Chem. Chem. Phys.", 18, 32078 (2017).

Credits

Korea Institute of Science and Technology

  • Dr. Kwang-Ryeol Lee : Project Planning and Directing
  • Dr. Sang Soo Han : Anode Simulation Technology, SEI Simulation Technology
  • Dr. Sungjin Pai : ReaxFF development for Si/LiPF6 + EC systems
  • Mr. Minho Lee : Web Programming, Visualization, DB Managing, Software Development
  • Mr. Byungchul Yeo : Lithiation behaviors for carbon-coated Si nanowires
  • Mr. Hyun Jung : Lithiation behaviors for oxidized Si nanowires
  • Mr. Kangseop Yun : SEI formation behaviors for interface of Si/SiOx

Seoul National University

  • Prof. Maenghyo Cho : Reliability and Full Cell Simulation Technology
  • Prof. Kyeongjae Cho : Cathode Materials Design Technology
  • Mr. Jin-Myoung Lim: Cathode Materials Design Technology
  • Mr. Duho Kim: Cathode Materials Design Technology
  • Mr. Taesoon Hwang: Cathode Materials Design Technology
  • Mr. Yunki Gwak: Reliability and Full Cell Simulation Technology

Insilico Co. Ltd

  • Dr. Seung-Hoon Choi : Electrolyte Design Technology
  • Dr. Dong Hyen Chung : Electrolyte Design Technology
  • Mr. Gabriel Rhee : Web Programming, Visualization, DB Managing, Software Development
  • Mr. Yongil Kim : Web Programming, Visualization, DB Managing, Software Development
  • Dr. Daejin Kim : Electrolyte Design Technology
  • Ms. Hyein Guk : Electrolyte Design Technology

Pohang Institute of Science and Technology

  • Prof. Byeong-Joo Lee : Semi-Empirical Atomistic Simulation Technology for Oxides
  • Mr. Eunkoo Lee : Diffusion Simulation in Cathode, Interatomic Potential of Oxides
  • Mr. Yongmin Kim : Interatomic Potential of Oxides

Sogang University

  • Prof. Dongchoul Kim : Phase Filed Modeling of Cathode
  • Dr. Jihwan Song : Phase Filed Modeling of Cathode
  • Mr. Wooju Lee : Phase Filed Modeling of Cathode
  • Mr. Junhyung Kim : Phase Filed Modeling of Cathode
  • Mr. Heungjae Choi : Phase Filed Modeling of Cathode

VirtualLab Co. Ltd

  • Mr. Minho Lee : Web Programming, Visualization, DB Managing, Software Development
  • Dr. Heechae Choi : Simulation, First Principles Calculations

Contact

Dr. Kwang-Ryeol Lee, Korea Institute of Science and Technology (Tel: +82-2-958-5494)


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