A comprehensive investigation provides quantitative data on the interaction between zeolite pores and linear alcohols, with hydroxyl group interactions playing the largest role.

This achievement earned DIMPLES a Best Paper award at the ACM International Conference on Supercomputing 2025.

Soil mineral preferentially incorporates rare earth elements based on size, with implications for critical mineral extraction.

A new peptoid force field better predicts the cis/trans equilibrium of peptoids in multiple solvents.

Nanoscale domains of magnetically susceptible critical materials encounter enhanced magnetic interactions under external magnetic fields, providing a promising new avenue for separations.

A new approach combining computational processes enables the more accurate simulation of nuclear quantum effects in molecular systems.

This summer, PNNL hosted the inaugural “As Conductive As Copper” (AC2.0) workshop, fostering a collaborative conversation on the future of the U.S. copper supply chain.

The first direct molecular-scale evidence of the temperature-driven transformation of the coordination environment of ytterbium at geologically relevant conditions.

Delivering an integrated quantum-mechanical and experimental perspective on the effects of both intrinsic and externally applied electric fields at atomic-scale interfaces.

The size of graphene oxide sheets affects the ability of assembled membranes and adsorbents to separate rare earth elements.

After isolating copper hydride monomers, researchers identified the mechanistic details of catalyst aggregation and cluster formation.

Trace amounts of iron and chromium can incorporate into gibbsite, affecting how the mineral dissolves.

Isotopically layered water films and slow heating enable diffusion tracking.

Properly identifying iodoplumbate species that are present and stable in a perovskite precursor solution is vital. New research offers insight into reactivity and dynamical processes in solution and the chemical properties of precursors.

A new time-dependent wavefunction formulation for the cumulant Green’s functions can produce more accurate simulations.

CO2 separation is key for natural gas purification, but conventional techniques are high-emission processes. New research reveals a novel, doubly segmented, CO2-selective membrane that increases CO2 permeability and reduces emissions.

Scientists are reviewing the current science of the mechanism and structural dynamics of methyl coenzyme-M reductase, an enzyme involved in biological methane conversion.

A team combined experiments and theory to predict the collective properties of electrolyte solutions.

Neural networks techniques enable the efficient capture of electron correlation effects in reduced-dimensionality spaces.

Under an optical field, nanoparticle attachment in a model system heavily depends on surface roughness.