About

Professor Jeffrey Grossman is the Morton (1924) and Claire Goulder and Family Professor in Environmental Systems and a Professor of Materials Science and Engineering at MIT. He is also a MacVicar Faculty Fellow. His research focuses on a wide array of nanomaterials and energy-related applications, targeting fundamental materials understanding and the development of novel materials and devices for consumer and industrial adoption. His work includes the development of materials capable of storing solar energy chemically and releasing it as heat, constructing electronic components from coal, creating novel 3-D arrangements for solar panels, and utilizing graphene for water desalination. Professor Grossman earned a BA in physics from Johns Hopkins University in 1991 and completed his PhD in theoretical physics at the University of Illinois Urbana-Champaign in 1996. He conducted postdoctoral research at the University of California at Berkeley and was a Lawrence Fellow at the Lawrence Livermore National Laboratory. Since joining MIT in 2009, he has developed a research program known for contributions to energy conversion, energy storage, membranes, and clean-water technologies. He has published over 200 scientific papers, holds 17 current or pending patents, and has co-founded two Massachusetts companies—ViaSeparations, which commercializes graphene-oxide membranes for chemical separation, and SiTration, which commercializes silicon membranes for energy-efficient extraction and recycling of critical materials.

Research topics

• Materials science
• Nanotechnology
• Chemistry
• Composite material
• Chemical engineering
• Organic chemistry
• Environmental science
• Optics
• Physical chemistry
• Environmental engineering
• Computational chemistry
• Polymer chemistry
• Optoelectronics
• Metallurgy
• Inorganic chemistry
• Telecommunications
• Engineering
• Chemical physics
• Physics

Selected publications

• Understanding the Salt Concentration and Counteranion Dependence of Li⁺ Solvation Entropy

  The Journal of Physical Chemistry C · 2025-02-21 · 6 citations

  article

  Li-ion battery electrolytes play a crucial role in enabling electrochemical energy storage and conversion, where the solvation of Li+ ions strongly influences the battery performance and stability. Understanding how salt concentration and counteranion chemistry affect both the enthalpic and entropic contributions to Li+ solvation could enable new design principles for next-generation electrolytes. In this work, we seek to rationalize the composition dependence of ionic Seebeck coefficients in dimethyl sulfoxide (DMSO) and 1,2-dimethoxyethane (DME) electrolytes based on independent measurements of the entropy of mixing, bulk configurational entropy (derived from heating the solidified electrolyte to the measurement temperature), ion pairing, and temperature dependence of Li+ solvation enthalpy. In DMSO electrolytes with negligible ion pairing, the measured ionic Seebeck coefficients were governed solely by entropy through the combined influence of the entropy of mixing and the configurational entropy of Li+. On the other hand, in DME electrolytes where ion pairing was significant, enthalpic contributions due to ion pairing, as well as the temperature dependence of solvation enthalpy, dominated. These findings provide new molecular-level insights into how electrolyte composition and structure drive Li+ solvation thermodynamics, informing future strategies for designing advanced electrolytes with improved performance.

  PublisherDOI

• Confined Water for Catalysis: Thermodynamic Properties and Reaction Kinetics

  Chemical Reviews · 2025-02-04 · 57 citations

  review

  Water is a salient component in catalytic systems and acts as a reactant, product and/or spectator species in the reaction. Confined water in distinct local environments can display significantly different behaviors from that of bulk water. Therefore, the wide-ranging chemistry of confined water can provide tremendous opportunities to tune the reaction kinetics. In this review, we focus on drawing the connection between confined water properties and reaction kinetics for heterogeneous (electro)catalysis. First, the properties of confined water are presented, where the enthalpy, entropy, and dielectric properties of water can be regulated by tuning the geometry and hydrophobicity of the cavities. Second, experimental and computational studies that investigate the interactions between water and inorganic materials, such as carbon nanotubes (1D confinement), charged metal or metal oxide surfaces (2D), zeolites and metal-organic frameworks (3D) and ions/solvent molecules (0D), are reviewed to demonstrate the opportunity to create confined water structures with unique H-bonding network properties. Third, the role of H-bonding structure and dynamics in governing the activation free energy, reorganization energy and pre-exponential factor for (electro)catalysis are discussed. We highlight emerging opportunities to enhance proton-coupled electron transfer by optimizing interfacial H-bond networks to regulate reaction kinetics for the decarbonization of chemicals and fuels.

  PublisherDOI

• Understanding the Salt Concentration and Counteranion Dependence of Li+ Solvation Entropy

  Utrecht University Repository (Utrecht University) · 2025-03-06

  articleOpen access

  Li-ion battery electrolytes play a crucial role in enabling electrochemical energy storage and conversion, where the solvation of Li+ ions strongly influences the battery performance and stability. Understanding how salt concentration and counteranion chemistry affect both the enthalpic and entropic contributions to Li+ solvation could enable new design principles for next-generation electrolytes. In this work, we seek to rationalize the composition dependence of ionic Seebeck coefficients in dimethyl sulfoxide (DMSO) and 1,2-dimethoxyethane (DME) electrolytes based on independent measurements of the entropy of mixing, bulk configurational entropy (derived from heating the solidified electrolyte to the measurement temperature), ion pairing, and temperature dependence of Li+ solvation enthalpy. In DMSO electrolytes with negligible ion pairing, the measured ionic Seebeck coefficients were governed solely by entropy through the combined influence of the entropy of mixing and the configurational entropy of Li+. On the other hand, in DME electrolytes where ion pairing was significant, enthalpic contributions due to ion pairing, as well as the temperature dependence of solvation enthalpy, dominated. These findings provide new molecular-level insights into how electrolyte composition and structure drive Li+ solvation thermodynamics, informing future strategies for designing advanced electrolytes with improved performance.

  Publisher

• Electrolyte Dependence of Li⁺ Transport Mechanisms in Small Molecule Solvents from Classical Molecular Dynamics

  The Journal of Physical Chemistry B · 2024-03-29 · 25 citations

  articleSenior authorCorresponding

  As demands on Li-ion battery performance increase, the need for electrolytes with high ionic conductivity and a high Li+ transference number (tLi) becomes crucial to boost power density. Unfortunately, tLi in liquid electrolytes is typically <0.5 due to Li+ migrating via a vehicular mechanism, whereby Li+ diffuses along with its solvation shell, making its diffusivity slower than the counteranion. Designing liquid electrolytes where the Li+ ion diffuses independently of its solvation shell is of significant interest to enhance the transference number. In this work, we elucidate how the properties of the solvent influence the Li+ transport mechanism. Using classical molecular dynamics simulations, we find that a vehicular mechanism can be increasingly preferred with a decreasing solvent viscosity and increasing interaction energy between the solvent and Li+. Thus, a weaker interaction energy can enhance tLi through a solvent-exchange mechanism, ultimately improving Li-ion battery performance. Finally, metadynamics simulations show that in electrolytes where a solvent-exchange mechanism is preferable, the energy barrier to changing the coordination environment of Li+ is much lower than in electrolytes where a vehicular mechanism dominates.

  PublisherDOI

• Physics-based prediction of moisture-capture properties of hydrogels

  Research Square · 2024-06-18

  preprintOpen accessSenior author
  PublisherOA PDFDOI

• Closing the Execution Gap in Generative AI for Chemicals and Materials: Freeways or Safeguards

  2024-03-27 · 7 citations

  articleOpen access

  GenAI may enable computers to create drugs or sustainable materials. But impact in chemistry happens further downstream, following synthesis, testing, and scale-up. We propose paths for closing this execution gap and creating powerful, safe AIs that can realize novel chemicals.

  PublisherOA PDFDOI

• Electrolyte Dependence of Li+ Transport Mechanisms in Small Molecule Solvents from Classical Molecular Dynamics

  ECS Meeting Abstracts · 2024-11-22

  articleSenior author

  As demands on Li-ion battery performance increase, the need for electrolytes with high ionic conductivity and a high Li+ transference number (tLi) becomes crucial to boost power density. Unfortunately, tLi in liquid electrolytes is typically &lt;0.5 due to Li+ migrating via a vehicular mechanism, whereby Li+ diffuses along with its solvation shell, making its diffusivity slower than the counteranion. Designing liquid electrolytes where the Li+ ion diffuses independently of its solvation shell is of significant interest to enhance the transference number. In this work, we elucidate how the properties of the solvent influence the Li+ transport mechanism. Using classical molecular dynamics simulations, we find that a vehicular mechanism can be increasingly preferred with a decreasing solvent viscosity and increasing interaction energy between the solvent and Li+. Thus, a weaker interaction energy can enhance tLi through a solvent-exchange mechanism, ultimately improving Li-ion battery performance. Finally, metadynamics simulations show that in electrolytes where a solvent-exchange mechanism is preferable, the energy barrier to changing the coordination environment of Li+ is much lower than in electrolytes where a vehicular mechanism dominates.

  PublisherDOI

• Coherent exciton-lattice dynamics in a 2D metal organochalcogenolate semiconductor

  Matter · 2024-02-23 · 18 citations

  articleOpen access
  PublisherOA PDFDOI

• Physics-based prediction of moisture-capture properties of hydrogels

  Nature Communications · 2024-10-17 · 24 citations

  articleOpen accessSenior author

  Moisture-capturing materials can enable potentially game-changing energy-water technologies such as atmospheric water production, heat storage, and passive cooling. Hydrogel composites recently emerged as outstanding moisture-capturing materials due to their low cost, high affinity for humidity, and design versatility. Despite extensive efforts to experimentally explore the large design space of hydrogels for high-performance moisture capture, there is a critical knowledge gap on our understanding behind the moisture-capture properties of these materials. This missing understanding hinders the fast development of novel hydrogels, material performance enhancements, and device-level optimization. In this work, we combine synthesis and characterization of hydrogel-salt composites to develop and validate a theoretical description that bridges this knowledge gap. Starting from a thermodynamic description of hydrogel-salt composites, we develop models that accurately capture experimentally measured moisture uptakes and sorption enthalpies. We also develop mass transport models that precisely reproduce the dynamic absorption and desorption of moisture into hydrogel-salt composites. Altogether, these results demonstrate the main variables that dominate moisture-capturing properties, showing a negligible role of the polymer in the material performance under all considered cases. Our insights guide the synthesis of next-generation humidity-capturing hydrogels and enable their system-level optimization in ways previously unattainable for critical water-energy applications. The development of hydrogel composites with enhanced moisture-capturing properties is hindered by our limited understanding behind their moisture-capture properties. Here, the authors develop and validate a theoretical description that bridges this knowledge gap for a wide range of synthesized and characterized hydrogel-salt composites.

  PublisherOA PDFDOI

• Multimodal Machine Learning for Materials Science: Discovery of Novel Li-Ion Solid Electrolytes

  Chemistry of Materials · 2024-11-29 · 14 citations

  articleCorresponding

  The widespread adoption of multimodal machine learning (ML) models such as GPT-4 and Gemini has revolutionized various research domains, including computer vision and natural language processing. However, their implementation in materials informatics remains underexplored, despite the availability of diverse modalities in materials data. This study introduces an approach to multimodal machine learning in materials science via composition-structure bimodal learning and proposes the COmposition-Structure Bimodal Network (COSNet). The COSNet demonstrates significantly improved performance in predicting a variety of material properties, such as lithium-ion conductivity in solid electrolytes, band gap, refractive index, and formation enthalpy. This research highlights the critical importance of representation alignment in multimodal learning for materials science, enabling knowledge transfer between modalities and avoiding biased or divergent learning. Furthermore, we present an integrated paradigm that combines multimodal learning, transfer learning, ensemble methods, and atomic simulation to facilitate the discovery of novel superionic conductors.

  PublisherDOI

Frequent coauthors

• Yosuke Kanai

  University of North Carolina at Chapel Hill

  62 shared

• Giulia Galli

  University of Chicago

  41 shared

• Yang Shao‐Horn

  Massachusetts Institute of Technology

  41 shared

• Arthur France‐Lanord

  Sorbonne Université

  40 shared

• Nicola Ferralis

  Massachusetts Institute of Technology

  38 shared

• K. Peter C. Vollhardt

  Max-Planck-Institut für Kohlenforschung

  37 shared

• Elif Ertekin

  University of Illinois Urbana-Champaign

  34 shared

• Giancarlo Cicero

  Polytechnic University of Turin

  29 shared

Labs

• The Grossman GroupPI

Education

• Ph.D., Materials Science and Engineering

  Massachusetts Institute of Technology

  1990

• M.S., Materials Science and Engineering

  Massachusetts Institute of Technology

  1985

• B.S., Materials Science and Engineering

  Massachusetts Institute of Technology

  1983

Awards & honors

• 2022 Committed to Caring, MIT
• 2016 MacVicar Faculty Fellow, MIT
• 2014 Bose Award for Excellence in Teaching Massachusetts Ins…