Publications

Showing 10 results for Author: Roger Rousseau

View All publications

May, 2026

Journal

In situ molecular imaging of ion clusters reveals the acid gas capture capacity and mechanism of water-lean ionic liquids

Water-lean solvents are a promising technology for capturing acid gases like carbon dioxide (CO2). In situ liquid time-of-flight secondary ionization mass spectroscopy (ToF-SIMS) is used to study a representative solvent N-(2-ethoxyethyl)-3-morpholinopropan-1-amine (2-EEMPA) with different CO2 loadings to reveal the complex solvent structure upon CO2 capture. Characteristi…
Oct, 2025

Journal

RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

With the growing demand for realistic representations of chemical structures and the advent of exascale computing, the intelligent sampling of potential energy surfaces and efficient identification of global minima have become more essential but also more feasible. Building on prior studies demonstrating the efficiency of the Artificial Bee Colony (ABC) swarm intelligence…
Sep, 2025

Journal

Interactions of Polar and Nonpolar Groups of Alcohols in Zeolite Pores

Understanding the quantitative interactions among zeolite pore walls, Bro̷nsted acid sites, and molecules with both polar and nonpolar regions is essential for scoping out the potential of zeolites as sorbents and catalysts. Purely siliceous zeolites (MFI and Beta in the present study) are hydrophobic, whereas those containing aluminum are considered hydrophilic, preferent…
Sep, 2025

Journal

Computational Investigation of a CO2 Conversion Strategy via Diels–Alder Reaction in a Carbon Capture Solvent

Molecular-level insights into reactive separations are crucial for the design of new conversion pathways of carbon dioxide (CO2). This work explores a postulated pathway that directs CO2 to undergo inverse-electron-demand Diels–Alder reactions to produce heterocycles using the CO2 chemically fixed on water-lean solvent molecules. Density functional theory calculations are…
Sep, 2024

Journal

Sulfonated polybenzimidazole membrane with graphene oxide additive for 2,3-butanediol/water separation: A molecular simulation

Membrane separation for 2,3-butanediol (2,3-BDO) recovery from fermentation broth is highly valued for sustainable and renewable processes, but it requires efficient membrane materials. This work evaluates the sulfonated polybenzimidazole (sPBI) and its graphene oxide (GO) doped composite membrane for separating 2,3-BDO and water via atomistic simulations. Density function…
Jul, 2024

Journal

Proton Relay for the Rate Enhancement of Electrochemical Hydrogen Reactions at Heterogeneous Interfaces

Proton transfer is critically important to many electrocatalytic reactions, and directed proton delivery could open new avenues for the design of electrocatalysts. However, although this approach has been successful in molecular electrocatalysis, proton transfer has not received the same attention in heterogeneous electrocatalyst design. Here, we report that a metal oxide…
May, 2024

Journal

A US perspective on closing the carbon cycle to defossilize difficult-to-electrify segments of our economy

Electrification to reduce or eliminate greenhouse gas emissions is essential to mitigate climate change. However, a substantial portion of our manufacturing and transportation infrastructure will be difficult to electrify and/or will continue to use carbon as a key component, including areas in aviation, heavy-duty and marine transportation, and the chemical industry. In t…
Apr, 2024

Journal

Dynamic Copper Site Redispersion through Atom Trapping in Zeolite Defects

Single-site copper-based catalysts have shown remarkable activity and selectivity for a variety of reactions. However, deactivation by sintering in high-temperature reducing environments remains a challenge and often limits their use due to irreversible structural changes to the catalyst. Here, we report zeolite-based copper catalysts in which copper oxide agglomerates for…
Dec, 2023

Journal

Understanding Metal–Organic Framework Nucleation from a Solution with Evolving Graphs

A mechanistic understanding of metal–organic framework (MOF) synthesis and scale-up remains underexplored due to the complex nature of the interactions of their building blocks. In this work, we investigate the collective assembly of building units at the early stages of MOF nucleation, using MIL-101(Cr) as a prototypical example. Using large-scale molecular dynamics simul…
Sep, 2023

Journal

Bioinspired Catalyst Design Principles: Progress in Emulating Properties of Enzymes in Synthetic Catalysts

Catalysis enables many aspects of modern life, including fuels, products, plastics, and medicines. Recent advances in catalysis have enabled us to realize higher efficiencies and new processes. Ideally, we seek to achieve high rates of selective conversions using catalysts derived from abundantly available elements and operating under mild conditions, specifically lower re…

Explore

Quantum

AI

Reactors

Fuel Cycle

Materials

Resources for Biology

Neutrons

Publications

In situ molecular imaging of ion clusters reveals the acid gas capture capacity and mechanism of water-lean ionic liquids

RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

Interactions of Polar and Nonpolar Groups of Alcohols in Zeolite Pores

Computational Investigation of a CO2 Conversion Strategy via Diels–Alder Reaction in a Carbon Capture Solvent

Sulfonated polybenzimidazole membrane with graphene oxide additive for 2,3-butanediol/water separation: A molecular simulation

Proton Relay for the Rate Enhancement of Electrochemical Hydrogen Reactions at Heterogeneous Interfaces

A US perspective on closing the carbon cycle to defossilize difficult-to-electrify segments of our economy

Dynamic Copper Site Redispersion through Atom Trapping in Zeolite Defects

Understanding Metal–Organic Framework Nucleation from a Solution with Evolving Graphs

Bioinspired Catalyst Design Principles: Progress in Emulating Properties of Enzymes in Synthetic Catalysts