TC27: Atomistic Simulation

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.


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Activities

Summary of activities of TC27 in 2017:

  • Held a TC meeting in São Carlos, Brazil July 2017.
  • Organized the 3rd 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 2nd (Wuhan, China) and 3rd (São Carlos, Brazil) Challenge Workshop. Invited speakers of the Workshops will be invited to contribute.
  • 2. TC27 organized the 3rd Challenge Workshop on MD simulations of Glass and Amorphous Materials in São Carlos, Brazil, July 9-12, 2017.
  • The 3rd 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)

Photo of TC meeting for TC27 in São Carlos Brazil July 2017.  From left: Alastair Cormack (Alfred Un

Plans

  • Next TC meeting of TC27 is planned ICG annual conference 2017 in Yokohama, Japan. Several TC members will serve as local organizers of the ICG annual conference.
  • TC Chair Jincheng Du will be the Program Chair of the American Ceramic Society, Glass and Optical Materials Division (GOMD) annual meeting in 2018 at San Antonio Texas.
  • TC Chair Jincheng Du will serve as Vice Chair of ACerS GOMD and TC member Liping Huang will serve as Chair Elect of GOMD in 2018.
  • Expect to publish the Journal of Non-Crystalline Solids special issue on MD simulations of glasses.

Below is a photo of the Workshop attendees with the students and staff at the Vitreous Materials Lab (LAMAV) at Fedral University of Sao Carlo

Committee Members: back to top

Allan, Douglas
Benino, Yasuhiko
Catlow, Richard
Cormack, Alastair
Du, Jincheng Committee Position: Chair
Fotheringham, Ulrich
Greaves, Neville (Prof.)
Horbach, Jurgen
Huang, Liping
Inoue, Hiroyuki (Prof.)
Jiang, Yang
Kob, Walter
Loucks, Roger
Massobrio, Carlo
Mauro, John
Micoulaut, Matthieu
Montorsi, Monia
Takada, Akira (Prof Dr)

Committee Contact Details: back to top

TC27: Atomistic Simulation
Prof Jincheng Du
USA


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