In a new approach, quantum flow algorithms are used to simulate many-body systems on quantum computers and effectively describe chemical processes.

Research from PNNL and the University of Washington demonstrates the extension of the MBE for periodic systems and its use to decompose the lattice energies of different ice polymorphs.

Irradiated boehmite nanoplatelets form smaller aggregates and have a rougher surface than non-irradiated platelets.

Hydrogen bonding and proton transfer control the identity and reactivity of molecules in highly concentrated and alkaline aluminate solutions.

The work by the team at PNNL takes a critical step in leveraging ML to accelerate advanced manufacturing R&D, specifically for manufacturing techniques without access to efficient, first-principles simulations.

Researchers identified a new intermediate phase that forms during the crystallization of hydrated aluminum-containing salts.

The amount of radiation in a system influences how fast aggregated boehmite particles dissolve.

Simulations show that pH influences boehmite nanoparticle structure and sorption ability.

The size and concentration of ions influences the aggregation behavior of solutions of boehmite.

PNNL researchers developed a hybrid quantum-classical approach for coupled-cluster Green’s function theory that maintains accuracy while cutting computational costs.

PNNL researchers created a model that helps materials scientists not only predict what is, but what could be.

PNNL researchers design an artificial intelligence-guided electron microscope in a Laboratory Directed Research and Development study.

Researchers are studying the chemical reactions that occur when oxygen mixes into the surface of oxide materials.

The size of the alkali metal within the material influences the crystallization pathway.

Performing a network analysis of forces between particles reveals new insight into shear induced thinning and thickening in non-Newtonian fluids.

IDREAM researchers show that high concentrations of sodium hydroxide significantly impact the molecular and macroscale properties of sodium nitrite solutions.

Researchers in the IDREAM Energy Frontier Research Center unearth new defects during gibbsite crystallization using a multi-instrument approach.

Quantum simulators help navigate noise on GPU-based HPC systems.

Different sized helium cavities that form after ion irradiation are unevenly distributed in a ductile-phase toughened tungsten composite.

PNNL researchers utilized the Peeters-Devreese-Soldatov formulation to improve the accuracy of calculations for quantum chemistry.