Integrated experiment and simulation co-design: A key infrastructure for predictive mesoscale materials modeling

The design of structural and functional materials for specialized applications is experiencing significant growth fueled by rapid advancements in materials synthesis, characterization, and manufacturing, as well as by sophisticated computational materials modeling frameworks that span a wide spectru...

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Published in:Mechanics of materials Vol. 211; p. 105480
Main Authors: Joshi, Shailendra, Bucsek, Ashley, Pagan, Darren C., Daly, Samantha, Ravindran, Suraj, Marian, Jaime, Bessa, Miguel A., Kalidindi, Surya R., Admal, Nikhil C., Reina, Celia, Ghosh, Somnath, Warren, James A., Viñals, Jorge, Tadmor, Ellad B.
Format: Journal Article
Language:English
Published: Elsevier Ltd 01.12.2025
Subjects:
Experiment/modeling co-design
Functional materials
Science gateway
Uncertainty quantification
Uncertainty quantification
Experiment/modeling co-design
Functional materials
Science gateway
ISSN:0167-6636
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Abstract The design of structural and functional materials for specialized applications is experiencing significant growth fueled by rapid advancements in materials synthesis, characterization, and manufacturing, as well as by sophisticated computational materials modeling frameworks that span a wide spectrum of length and time scales in the mesoscale between atomistic and homogenized continuum approaches. This is leading towards a systems-based design methodology that will replace traditional empirical approaches, embracing the principles of the Materials Genome Initiative. However, there are several gaps in this framework as it relates to advanced structural materials development: (1) limited availability and access to high-fidelity experimental and computational datasets, (2) lack of co-design of experiments and simulation aimed at computational model validation, (3) lack of on-demand access to verified and validated codes for simulation and for experimental analyses, and (4) limited opportunities for workforce training and educational outreach. These shortcomings stifle major innovations in structural materials design. This paper describes plans for a community-driven research initiative that addresses current gaps based on best-practice recommendations of leaders in mesoscale modeling, experimentation, and cyberinfrastructure obtained at an NSF-sponsored workshop dedicated to this topic and subsequent discussions. The proposal is to create a hub for Mesoscale Experimentation and Simulation co-Operation (h-MESO)—that will (I) provide curation and sharing of models, data, and codes, (II) foster co-design of experiments for model validation with systematic uncertainty quantification, and (III) provide a platform for education and workforce development. h-MESO will engage experimental and computational experts in mesoscale mechanics and plasticity, along with mathematicians and computer scientists with expertise in algorithms, data science, machine learning, and large-scale cyberinfrastructure initiatives.
AbstractList The design of structural and functional materials for specialized applications is experiencing significant growth fueled by rapid advancements in materials synthesis, characterization, and manufacturing, as well as by sophisticated computational materials modeling frameworks that span a wide spectrum of length and time scales in the mesoscale between atomistic and homogenized continuum approaches. This is leading towards a systems-based design methodology that will replace traditional empirical approaches, embracing the principles of the Materials Genome Initiative. However, there are several gaps in this framework as it relates to advanced structural materials development: (1) limited availability and access to high-fidelity experimental and computational datasets, (2) lack of co-design of experiments and simulation aimed at computational model validation, (3) lack of on-demand access to verified and validated codes for simulation and for experimental analyses, and (4) limited opportunities for workforce training and educational outreach. These shortcomings stifle major innovations in structural materials design. This paper describes plans for a community-driven research initiative that addresses current gaps based on best-practice recommendations of leaders in mesoscale modeling, experimentation, and cyberinfrastructure obtained at an NSF-sponsored workshop dedicated to this topic and subsequent discussions. The proposal is to create a hub for Mesoscale Experimentation and Simulation co-Operation (h-MESO)—that will (I) provide curation and sharing of models, data, and codes, (II) foster co-design of experiments for model validation with systematic uncertainty quantification, and (III) provide a platform for education and workforce development. h-MESO will engage experimental and computational experts in mesoscale mechanics and plasticity, along with mathematicians and computer scientists with expertise in algorithms, data science, machine learning, and large-scale cyberinfrastructure initiatives.
ArticleNumber 105480
Author Ghosh, Somnath
Reina, Celia
Warren, James A.
Admal, Nikhil C.
Ravindran, Suraj
Tadmor, Ellad B.
Daly, Samantha
Pagan, Darren C.
Marian, Jaime
Kalidindi, Surya R.
Joshi, Shailendra
Viñals, Jorge
Bucsek, Ashley
Bessa, Miguel A.
Author_xml – sequence: 1
  givenname: Shailendra
  surname: Joshi
  fullname: Joshi, Shailendra
  organization: Department of Mechanical and Aerospace Engineering, University of Houston, 4226 Martin Luther King Boulevard, Houston, 77204, TX, USA
– sequence: 2
  givenname: Ashley
  surname: Bucsek
  fullname: Bucsek, Ashley
  organization: Department of Mechanical Engineering, University of Michigan, 2350 Hayward, Ann Arbor, 48109, MI, USA
– sequence: 3
  givenname: Darren C.
  surname: Pagan
  fullname: Pagan, Darren C.
  organization: Department of Materials Science and Engineering, Penn State University, 221 Steidle Building, University Park, 16802, PA, USA
– sequence: 4
  givenname: Samantha
  surname: Daly
  fullname: Daly, Samantha
  organization: Department of Mechanical Engineering, University of California, Santa Barbara, Engineering II, Santa Barbara, 93106, CA, USA
– sequence: 5
  givenname: Suraj
  surname: Ravindran
  fullname: Ravindran, Suraj
  organization: Department of Aerospace Engineering and Mechanics, University of Minnesota, 110 Union Street SE, Minneapolis, 55455, MN, USA
– sequence: 6
  givenname: Jaime
  surname: Marian
  fullname: Marian, Jaime
  organization: Department of Materials Science and Engineering, University of California Los Angeles, 410 Westwood Plaza, 3111 Engineering V, Los Angeles, 90095-1595, CA, USA
– sequence: 7
  givenname: Miguel A.
  surname: Bessa
  fullname: Bessa, Miguel A.
  organization: School of Engineering, Brown University, Providence, 02912, RI, USA
– sequence: 8
  givenname: Surya R.
  surname: Kalidindi
  fullname: Kalidindi, Surya R.
  organization: George Woodruff School of Mechanical Engineering, Georgia Institute of Technology, 801 Ferst Dr, Atlanta, 30332, GA, USA
– sequence: 9
  givenname: Nikhil C.
  surname: Admal
  fullname: Admal, Nikhil C.
  organization: Department of Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, 1206 W Green St, Urbana, 61801, IL, USA
– sequence: 10
  givenname: Celia
  surname: Reina
  fullname: Reina, Celia
  organization: Department of Mechanical Engineering and Applied Mechanics, University of Pennsylvania, 220 South 33rd Street, 107 Towne Building, Philadelphia, 19104-6391, PA, USA
– sequence: 11
  givenname: Somnath
  surname: Ghosh
  fullname: Ghosh, Somnath
  organization: Department of Civil and Systems Engineering, Johns Hopkins University, 3400 North Charles Street, Baltimore, 21218, MD, USA
– sequence: 12
  givenname: James A.
  surname: Warren
  fullname: Warren, James A.
  organization: National Institute of Standards and Technology, 100 Bureau Drive, Gaithersburg, 20899, MD, USA
– sequence: 13
  givenname: Jorge
  surname: Viñals
  fullname: Viñals, Jorge
  organization: School of Physics and Astronomy, University of Minnesota, 116 Church Street SE, Minneapolis, 55455, MN, USA
– sequence: 14
  givenname: Ellad B.
  surname: Tadmor
  fullname: Tadmor, Ellad B.
  email: tadmor@umn.edu
  organization: Department of Aerospace Engineering and Mechanics, University of Minnesota, 110 Union Street SE, Minneapolis, 55455, MN, USA
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