Machine Learning Accelerated First-principles Study of the Hydrodeoxygenation of Propanoic Acid

10/7/2024 | G. A. Terejanu (University of North Carolina) and A. Heyden (University of South Carolina)

The study of the usage of biomass as an alternative to fossil fuels has greatly increased due to environmental and climate issues brought about by the combustion of fossil fuels and their derivatives. However, biomass-derived fuels have their drawbacks, such as high viscosity, poor oxidation stability, low energy density, and high cloud point temperature, due to their high oxygen content.

A Neural Network Approach for Catalysis

10/7/2024 | G. A. Terejanu (University of North Carolina) and A. Heyden (University of South Carolina)

Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the number of reaction intermediates can be very large, and the cost of calculating the adsorption energies by DFT for all surface intermediates, even for one active site model, can become prohibitive.

Red Emission in Colloidal Nanocrystals

10/7/2024 | Lee Bassett (U. Pennsylvania) and Michael Flatte (U. Iowa)

Controlled impurity doping of wide-bandgap semiconductors can be used to introduce color centers, which are point defects that activate sub-bandgap, optical photoluminescence (PL).

Room Temperature Dynamics of an Optically Addressable Single Spin in Hexagonal Boron Nitride

10/7/2024 | Lee Bassett (U. Pennsylvania) and Michael Flatte (U. Iowa)

Optically interfaced solid-state spins enable quantum technologies with unprecedented capabilities for sensing, communication, quantum-coherent memories, and exploration of fundamental physics. Hexagonal boron nitride (h-BN) hosts pure single-photon emitters that have shown evidence of optically detected electronic spin dynamics.

Solid-state Phthalimide-containing Polymers for All-organic Batteries

9/23/2024 | J. Lutkenhaus, D. Tabor (Texas A&M University) S. Rowan, J. De Pablo (U. Chicago)

Redox-active polymers serving as the active materials in solid-state electrodes offer a promising path toward realizing all-organic batteries. While both cathodic and anodic redox-active polymers are needed, the diversity of the available anodic materials is limited. Here, solid-state structural, ionic, and electronic properties of anodic, phthalimide-containing polymers are predicted using a multiscale approach that combines atomistic molecular dynamics, electronic structure calculations, and machine learning surrogate models.

Investigation of Carbonation Kinetics in Carbonated Cementitious Materials by Reactive Molecular Dynamics

9/18/2024 | Mathieu Bauchy and Gaurav Sant (UCLA)

Cement concrete is a calcium-containing material, so it can capture and store carbon dioxide itself mainly via three ways: 1) carbonating the raw materials of cement concrete before concrete preparation, 2) carbonating the fresh concrete during the mixing period of raw materials, and 3) accelerated carbonation curing of cement concrete. Direct carbonation of recycled aggregate can improve its density, reduce water absorption, and improve mechanical properties.

Resolving the Conflict between Strength and Toughness in Bioactive Silica-Polymer Hybrid Materials

9/18/2024 | Mathieu Bauchy (UCLA)

Simultaneously improving the strength and toughness of materials is a major challenge. Inorganic–polymer hybrids offer the potential to combine mechanical properties of a stiff inorganic glass with a flexible organic polymer.

Saline Water-based Mineralization Pathway for Gigatonne-scale CO2 Management

9/18/2024 | Gaurav Sant (UCLA)

Unlike conventional sorbent- or solvent-based CO2 capture processes where substantial energy expenditures are associated with demixing and desorbing CO2, the single-step carbon sequestration and storage (sCS2) approach relies on electrolytic carbonate mineral precipitation using renewable energy within a simple and scalable process design.

Charge Transfer Drives Hydrogen Adsorption, Spillover, and Hydroxylation

9/17/2024 | Dionisios Vlachos (University of Delaware)

Here, metal−support interactions are explored using hydrogen adsorption on a dehydroxylated γ-Al2O3(110) supported Pt10 cluster as a prototype. Through molecular dynamics simulations performed using an actively trained machine-learned force field, reversible hydrogen spillover was observed between the support and the metal.

Design and Testing of Nanoalloy Catalysts in 3D Atomic Resolution

8/8/2024 | Hendrik Heinz (University of Colorado Boulder) Yu Huang and Jianwei Miao (UCLA)

Heterogeneous catalysts play a key role in the chemical and energy industries. Despite significant progress in theoretical, computational, and experimental studies, identifying the active sites of alloy nanocatalysts remains a major challenge.

Research Highlights