Jeffrey C. Grossman
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View article: Physics-based prediction of moisture-capture properties of hydrogels
Physics-based prediction of moisture-capture properties of hydrogels Open
View article: Physics-based prediction of moisture-capture properties of hydrogels
Physics-based prediction of moisture-capture properties of hydrogels Open
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 mat…
View article: Revealing the Molecular Origin of Driving Forces and Thermodynamic Barriers for Li+ Ion Transport to Electrode-Electrolyte Interfaces
Revealing the Molecular Origin of Driving Forces and Thermodynamic Barriers for Li+ Ion Transport to Electrode-Electrolyte Interfaces Open
Enhancing the power of lithium-ion batteries necessitates understanding the molecular processes governing Li+ ion transfer across the electrode-electrolyte interface. Here, employing enhanced sampling molecular dynamics simulations, we inv…
View article: Closing the Execution Gap in Generative AI for Chemicals and Materials: Freeways or Safeguards
Closing the Execution Gap in Generative AI for Chemicals and Materials: Freeways or Safeguards Open
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, saf…
View article: A cloud platform for sharing and automated analysis of raw data from high throughput polymer MD simulations
A cloud platform for sharing and automated analysis of raw data from high throughput polymer MD simulations Open
Open material databases storing thousands of material structures and their properties have become the cornerstone of modern computational materials science. Yet, the raw simulation outputs are generally not shared due to their huge size. I…
View article: Examining graph neural networks for crystal structures: Limitations and opportunities for capturing periodicity
Examining graph neural networks for crystal structures: Limitations and opportunities for capturing periodicity Open
Graph neural networks (GNNs) have recently been used to learn the representations of crystal structures through an end-to-end data-driven approach. However, a systematic top-down approach to evaluate and understand the limitations of GNNs …
View article: Coherent Exciton-Lattice Dynamics in a 2D Metal Organochalcogenolate Semiconductor
Coherent Exciton-Lattice Dynamics in a 2D Metal Organochalcogenolate Semiconductor Open
Hybrid organic-inorganic nanomaterials can exhibit transitional behavior that deviates from models developed for all-organic or all-inorganic materials systems. Here, we reveal the complexity of exciton-phonon interactions in a recently di…
View article: Multimodal machine learning for materials science: composition-structure bimodal learning for experimentally measured properties
Multimodal machine learning for materials science: composition-structure bimodal learning for experimentally measured properties Open
The widespread application of multimodal machine learning models like GPT-4 has revolutionized various research fields including computer vision and natural language processing. However, its implementation in materials informatics remains …
View article: Chemical and Physical Drivers for Improvement in Permeance and Stability of Linker-Free Graphene Oxide Membranes
Chemical and Physical Drivers for Improvement in Permeance and Stability of Linker-Free Graphene Oxide Membranes Open
Graphene oxide (GO) is a promising membrane material for chemical separations, including water treatment. However, GO has often required postsynthesis chemical modifications, such as linkers or intercalants, to improve either the permeabil…
View article: Effect of Methyl Groups on Formation of Ordered or Layered Graphitic Materials from Aromatic Molecules
Effect of Methyl Groups on Formation of Ordered or Layered Graphitic Materials from Aromatic Molecules Open
Developing functionally complex carbon materials from small aromatic molecules requires an understanding of how the chemistry and structure of its constituent molecules evolve and crosslink, to achieve a tailorable set of functional proper…
View article: Compositions comprising enhanced graphene oxide structures and related methods
Compositions comprising enhanced graphene oxide structures and related methods Open
Embodiments described herein generally relate to compositions comprising a graphene oxide species. In some embodiments, the compositions advantageously have relatively high oxygen content, even after annealing.
View article: Nanomechanical resonance detector
Nanomechanical resonance detector Open
An embodiment of a nanomechanical frequency detector includes a support structure and a plurality of elongated nanostructures coupled to the support structure. Each of the elongated nanostructures has a particular resonant frequency. The p…
View article: Tunable multiwalled nanotube resonator
Tunable multiwalled nanotube resonator Open
A tunable nanoscale resonator has potential applications in precise mass, force, position, and frequency measurement. One embodiment of this device consists of a specially prepared multiwalled carbon nanotube (MWNT) suspended between a met…
View article: Carbon based thirty six atom spheres
Carbon based thirty six atom spheres Open
A solid phase or form of carbon is based on fullerenes with thirty six carbon atoms (C.sub.36). The C.sub.36 structure with D.sub.6h symmetry is one of the two most energetically favorable, and is conducive to forming a periodic system. Th…
View article: Eliminating emissive sub-bandgap states in nanocrystals
Eliminating emissive sub-bandgap states in nanocrystals Open
The size-dependent band-gap tunability and solution processability of nanocrystals (NCs) make them attractive candidates for optoelectronic applications. One factor that presently limits the device performance of NC thin films is sub-bandg…
View article: Examining graph neural networks for crystal structures: limitations and opportunities for capturing periodicity
Examining graph neural networks for crystal structures: limitations and opportunities for capturing periodicity Open
Historically, materials informatics has relied on human-designed descriptors of materials structures. In recent years, graph neural networks (GNNs) have been proposed for learning representations of crystal structures from data end-to-end …
View article: Significantly enhanced sub-ambient passive cooling enabled by evaporation, radiation, and insulation
Significantly enhanced sub-ambient passive cooling enabled by evaporation, radiation, and insulation Open
Passive cooling relying on evaporation and radiation, while offering great energy-saving opportunities, faces challenges with low ambient cooling powers, environmental heating, high water usage, and climate condition constraints. To overco…
View article: Calibrating DFT Formation Enthalpy Calculations by Multifidelity Machine Learning
Calibrating DFT Formation Enthalpy Calculations by Multifidelity Machine Learning Open
The application of machine learning to predict materials properties measured by experiments are valuable yet difficult due to the limited amount of experimental data. In this work, we use a multifidelity random forest model to learn the ex…
View article: Human- and machine-centred designs of molecules and materials for sustainability and decarbonization
Human- and machine-centred designs of molecules and materials for sustainability and decarbonization Open
View article: Examining graph neural networks for crystal structures: limitations and opportunities for capturing periodicity
Examining graph neural networks for crystal structures: limitations and opportunities for capturing periodicity Open
Historically, materials informatics has relied on human-designed descriptors of materials structures. In recent years, graph neural networks (GNNs) have been proposed for learning representations of crystal structures from data end-to-end …
View article: De-densifying metallic nanowire networks using betweenness centrality
De-densifying metallic nanowire networks using betweenness centrality Open
Silver nanowire networks show great promise as transparent conductors, but many nanowires in these materials participate only meagerly in conduction. Using graph theoretic measures to rank the importance of different nanowires, we show tha…
View article: A cloud platform for automating and sharing analysis of raw simulation data from high throughput polymer molecular dynamics simulations
A cloud platform for automating and sharing analysis of raw simulation data from high throughput polymer molecular dynamics simulations Open
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the tra…
View article: Heat and Mass Transfer in Hygroscopic Hydrogels
Heat and Mass Transfer in Hygroscopic Hydrogels Open
Hygroscopic hydrogels have emerged as a scalable material capable of high-performance vapor sorption for atmospheric water harvesting, dehumidification, and passive cooling due to their fast kinetics and high water uptake. Despite extensiv…
View article: Heat and mass transfer in hygroscopic hydrogels
Heat and mass transfer in hygroscopic hydrogels Open
View article: Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties
Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties Open
View article: Atoms to fibers: Identifying novel processing methods in the synthesis of pitch-based carbon fibers
Atoms to fibers: Identifying novel processing methods in the synthesis of pitch-based carbon fibers Open
Understanding and optimizing the key mechanisms used in the synthesis of pitch-based carbon fibers (CFs) are challenging, because unlike polyacrylonitrile-based CFs, the feedstock for pitch-based CFs is chemically heterogeneous, resulting …
View article: Printing Air-Stable High-<i>T</i><sub>c</sub>Molecular Magnet with Tunable Magnetic Interaction
Printing Air-Stable High-<i>T</i><sub>c</sub>Molecular Magnet with Tunable Magnetic Interaction Open
High-Tc molecular magnets have amassed much promise; however, the long-standing obstacle for its practical applications is the inaccessibility of high-temperature molecular magnets showing dynamic and nonvolatile magnetiz…
View article: Heat and Mass Transfer in Hygroscopic Hydrogels
Heat and Mass Transfer in Hygroscopic Hydrogels Open
View article: Numerical validation of the dusty-gas model for binary diffusion in low aspect ratio capillaries
Numerical validation of the dusty-gas model for binary diffusion in low aspect ratio capillaries Open
The dusty-gas model is an empirical formulation commonly used to describe gas flows in porous media. While experiments have validated the model for pores with high aspect ratios, a validation for near-unity aspect ratios is lacking. We use…
View article: Emerged Metallicity in Molecular Ferromagnetic Wires
Emerged Metallicity in Molecular Ferromagnetic Wires Open
Supramolecular engineering bridges molecular assembly with macromolecular charge-transfer salts, promising the design to construct supramolecular architectures that integrate cooperative properties difficult or impossible to find in conven…