TC27: Atomistic Simulation

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The Technical Committee on “Atomistic Modeling and Simulation of Glass” was founded in 2009 and officially approved by ICG during the PACRIM conference in Vancouver, Canada. The focus of TC27 is on developing the theoretical foundation for advancing the modeling and simulation of glassy systems. The scope includes both the development of accurate interatomic potentials for multi-component glass-forming systems, exploring methodologies for glass formation and thermodynamics for atomistic simulations of glasses, as well as the development of new theoretical approaches and algorithms for overcoming the intrinsic time and length scale limitations of existing simulation techniques. John Mauro of Corning Inc. served as the first TC Chair and Jincheng Du of University of North Texas has been the Chair of TC27 since 2011. The goal of TC27 is to bring together researchers around the world who are working on the modeling of simulation of glasses to tackle challenges in the field, to promote modeling and simulation in glass research, to interact with other field and TCs on glass research, and to educate next generation work forces with modeling skills and experiences.

New book on molecular dynamics simulations of amorphous materials

Dr. Carlo Massobrio, TC member of ICG TC27, recently published a new book titled “Structure of Amorphous Materials using Molecular Dynamics” by IOP. The online book provides a nice reference on how molecular dynamics simulations applied to understand structural properties of amorphous materials.

To access “The Structure of Amorphous Materials using Molecular Dynamics” e-book: Click Here

Summary of activities of TC27 in 2019:

• TC27 held a TC meeting during ICG Congress in Boston in June 2019.
• We have added two new TC members and retired a few non-active members.
• TC members organized and chaired the Modeling and simulation sessions at ICG Congress 2019 in Boston. (June 2019).
• TC Chair co-organized and co-chaired the Glass and Optical Materials Symposium during MS&T 2019 in Pittsburg OR. (Oct. 2019).
• TC Chair contributed a book chapter on “Molecular Dynamics Simulations of Oxide Glasses” for the Handbook of Glasses published by Springer.
• TC27’s proposal to organize the 4^th Challenge workshop of MD simulations of glass and amorphous materials was funded.
• TC27 webpage on ICG website was selected as the best website of 2018 by ICG CTC.
• TC Chair Prof. Jincheng Du was awarded the W.E.S. Turner Award of ICG.

Deliverables for 2019

1. TC meeting held in Boston MA during ICG Congress 2019

• TC meeting of TC27 was held in Boston MA during the ICG Congress (June 2019). During the TC meeting, TC Chair reported summary of activities in the past year and the attendees discussed the plans TC activities for the coming year.
• Welcomed two new TC members to TC27: Dr. Junko Habasaki, Tokyo Institute of Technology, Japan (not present) and Dr. Damien Perret, CEA, France.
• Presented a TC poster which during the ICG Congress to introduce activities of TC27 the glass community.
• TC Chair Prof. Jincheng Du was awarded the W.E.S. Turner Award of ICG. The award was presented during the ICG Congress in Boston.
• TC27 webpage on ICG website was selected as the best website of 2018 selected by ICG CTC. As a reward, a TC dinner will be supported by CTC (up to 700 Euro and 20 members).

2. TC members led organization of the Modelling and Simulation Sessions of ICG Congress 2019 in Boston

•   TC members Profs. Jincheng Du and Walter Kob served as the session co-chairs of the modeling and simulation session of ICG Congress 2019.
•   Multiday subsessions were organized.
•   Subsessions on machine learning attracted large contributions and large audiences of the conference. This represents a new area of modeling and simulations of glasses. We have timely added a TC member who has expertise in this area.

3. TC Chair and member led organizing of the Glass, Optical Materials, and Devices: Current Issues in Science and Engineering Symposium MS&T’19

• TC Chair Prof. Jincheng Du co-chaired a session of the Glass and Optical Materials Symposium in MS&T’19 in Portland, OR (Sept. 29 – Oct. 3, 2019)
• 45 invited and contributed talks were presented including the Cooper Session of undergraduate glass research
• Invited and contributed talks on glass modelling and simulations were presented in the conference. Topics include simulations of glass-water interactions, empirical potential development, simulations of mechanical behaviour of glasses.

4. TC publication and book project

• TC Chair Jincheng Du has contributed a book chapter titled “Molecular Dynamics Simulations of Oxide Glasses” in the recently published Handbook of Glasses to be published by Springer.
• TC Chair Jincheng Du and member Alastair Cormack are still working on the “Computer Simulations of Glasses: Fundamentals and Applications” with Wiley. This edited book is intended to provide as an introduction book for young glass scientist and students who want to learn the basics of glass simulations. The book has two main sections: methodologies and applications. It covers the basics of classical and ab initio simulation methods, analytical tools, and applications of simulations in studying common types of oxide. Topi

PLANS FOR 2019 AND DELIVERABLES

• Next TC meeting of TC27 is planned at GOMD2020 in New Orleans USA.
• A TC dinner is planned during the GOMD2020 with the reward from best webpage award of CTC.
• The 4^th Challenge Workshop on MD Simulations of Glasses and Amorphous Materials is planned in 2020.

Activities

Summary of activities of TC27 in 2017:

• Held a TC meeting in São Carlos, Brazil July 2017.
• Organized the 3^rd Challenge Workshop on MD simulations of Glass and Amorphous Materials in São Carlos, Brazil, July 9-12, 2017. The workshop was jointly funded by ICG CTC fund and funds from local host at Federal University of São Carlos.
• Co-chaired the Glass and Optical Materials Symposium during MS&T 2017 in Pittsburg, PA, USA. (Oct. 2017).
• Planned a special issue on “Molecular Dynamics Simulations of Glasses: Current Status and Challenges” at Journal of Non-Crystalline Solids that will be published in 2018.
• Working on book project with Wiley on “Computer Simulations of Glasses: Methodologies and Applications” co-edited by Jincheng Du and Alastair Cormack.

Deliverables

DELIVERABLES FOR 2017

1. TC meeting of TC27 held in São Carlos, Brazil.

• During the TC meeting, Jincheng Du, TC Chair, reported summary of activities of TC27 in the past year. The attending TC members discussed current status of the TC, and plans for future activities to enhance communications with other TCs within ICG and other researchers in the field of glass research.
• Discussed potential location of the next Challenge Workshop. Alastair Cormack of Alfred University volunteered to host the meeting in two years in New York, USA.
• Decided to propose a special issue of Journal of Non-Crystalline Solids to record the topics discussed in the 2^nd (Wuhan, China) and 3^rd (São Carlos, Brazil) Challenge Workshop. Invited speakers of the Workshops will be invited to contribute.
• 2. TC27 organized the 3^rd Challenge Workshop on MD simulations of Glass and Amorphous Materials in São Carlos, Brazil, July 9-12, 2017.
• The 3^rd Challenge Workshop on MD simulations was the main activity TC27 planed for 2017. It was succesffuly held in São Carlos, Brazil, July 9-12, 2017.
• Jincheng Du (TC Chair, Univ. North Texas), Carlo Massobrio (University Strasbourg, France), Alastair Cormack (Alfred University USA), Edgar Zanotto (Federal University of Sao Carlos, Brazil), José Pedro Rino (Federal University of Sao Carlos, Brazil) served co-organizers of this Workshop.
• The Workshop invited about twenty world leading experts in the field of MD simulations of glasses and amorphous materials. All the local expenses including hotel, meal, and excursion were covered by the organizer. The funding was from ICG TC activity fund awarded to TC27 and the Cernter for Research, Technology and Education in Vitreous Materials (CeRTEV). TC Chair Jincheng Du wrote the proposal for the ICG funding in 2016.
• The four-day Workshop presented current status and challenges of MD simulations of glasses followed by active discussions.
• 3. TC Chair and member co-chaired the Glass and Optical Materials Symposium and the Computational Design of Ceramic Materials Symposium of MS&T’17
• TC Chair Jincheng Du co-Chaired Glass and Optical Materials Symposium. The GOM Symposium has around 40 talks including several invited talks.
• Several TC members and their group members presented at the Symposium.
• TC member Liping Huang co-organized the Computational Design of Ceramic Materials Symposium at MS&T conference in Pittsburg PA in October 2017.
• Several TC27 members participated and presented topics on glass simulations in the symposium.
• 4. TC publication and book project
• TC Chair Jincheng Du was invited to write a book chapter on “Molecular Dynamics Simulations of Oxide Glasses” for new Handbook of Glasses to be published by Springer.
• TC Chair Jincheng Du led the proposal of a Special Issue to Journal of Non-Crystalline Solids. The special issue: “Molecular Dynamics Simulations of Glasses: Current Status and Challenges” will be published at Journal of Non-Crystalline Solids. Online submission will is open on Nov. 15. The special issue is projected to finish in 2018.
• TC Chair Jincheng Du and member Alastair Cormack are still working on the “Computer Simulations of Glasses: Fundamentals and Applications” with Wiley. This edited book is intended to provide as an introduction book for young glass scientist and students who want to learn the basics of glass simulations. The book has two main sections: methodologies and applications. It covers the basics of classical and ab initio simulation methods, analytical tools, and applications of simulations in studying common types of oxide. Topics like simulations of glass surfaces and non-oxide glasses are also covered.

Below is a photo of from the TC27 meeting in São Carlos Brazil July 2017.

From left: Alastair Cormack (Alfred University), Akira Takada (Asahi Glass Co, Japan), Carlo Massobrio (Univeristy of Strasbourg, France), Hiroyuki Inoue (Tokyo University, Japan), Liping Huang (RPI, USA), Jincheng Du (Univ. North Texas, USA), , Walter Kob (Univ. Montpellier 2, France)

Committee Members

Cormack, Alastair
Du, Jincheng Committee Position: Chair
Fotheringham, Ulrich
Habasaki, Junko
Horbach, Jurgen
Huang, Liping
Inoue, Hiroyuki (Prof.)
Jiang, Yang
Kob, Walter
Massobrio, Carlo
Mauro, John
Micoulaut, Matthieu
Montorsi, Monia
Perret, Damien
Takada, Akira (Prof Dr)
Urata, Shingo

Committee Contact Details

TC27: Atomistic Simulation
Prof Jincheng Du
USA