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IRG 1. Designing and Controlling Phase Transitions in Functional Molecular Materials

Lead: Boris Kozinsky

Co-Lead: Jarad Mason

Primary Faculty Participants: Michael P. Brenner, Richard Y. Liu, Vinothan Manoharan, Frans Spaepen, Joost J. Vlassak, and David A. Weitz

Three collaborative Interdisciplinary Research Groups: ML molecular design & simulation, functional molecular materials, and automated experimentation
Three collaborative Interdisciplinary Research Groups: ML molecular design & simulation, functional molecular materials, and automated experimentation
Figure 1. IRG 1 establishes new principles for the design of functional molecular and supramolecular materials via a multimodal approach to elucidate its' complex phase transitions.


This IRG will develop machine learning (ML) models, molecular dynamics simulations, and automated experimentation (AE) platforms to understand and control complex phase transitions in molecular and supramolecular materials. Inverse design will be used to create materials with enhanced thermal, gas separation, and biological functionality for targeted applications.

To carry out this research, we bring together a multidisciplinary research team composed of faculty members from applied mathematics, bioengineering, chemistry, materials, and mechanical engineering with deep expertise in theory and computation (Bertoldi, Kozinsky, Mahadevan, Rycroft, Suo), synthesis and assembly (Aizenberg, Clarke, Lewis, Parker, Vaia, Weitz), and characterization (Bertoldi, Clarke, Pindak, Suo, Walsh) to focus on three intertwined goals (Figure 1).

  1. Establish predictive design rules that guide the synthesis and digital assembly of soft functional materials across multiple scales.
  2. Synthesize soft building blocks composed of functional elastomers with controlled network architecture and stimuli-responsive moieties for creating soft functional materials.
  3. Create functional soft matter via digital assembly that sense, communicate, and actuate in response to external stimuli for potential application at the human-technology interface.