Moisture-driven carbonation kinetics for ultrafast CO mineralization.

CO mineralization, a process where CO reacts with minerals to form stable carbonates, presents a sustainable approach for CO sequestration and mitigation of global warming. While the crucial role of water in regulating CO mineralization efficiency is widely acknowledged, a comprehensive understanding of the underlying mechanisms remains elusive. This study employs a combined experimental and atomistic simulation approach to elucidate the intricate mechanisms governing moisture-driven carbonation kinetics of calcium-bearing minerals.

Optimal CO intake in metastable water film in mesoporous materials.

The feasibility of carbon mineralization relies on the carbonation efficiency of CO-reactive minerals, which is largely governed by the water content and state within material mesopores. Yet, the pivotal role of confined water in regulating carbonation efficiency at the nanoscale is not well understood. Here, we show that the maximum CO intake occurs at an optimal relative humidity (RH) when capillary condensation initiates within the hydrophilic mesopores.

Collective molecular-scale carbonation path in aqueous solutions with sufficient structural sampling: From CO2 to CaCO3.

The carbonation reaction is essential in the global carbon cycle and in the carbon dioxide (CO2) capture. In oceans (pH 8.1) or in synthetic materials such as cement or geopolymers (pH over 12), the basic pH conditions affect the reaction rate of carbonation.

Pressure and temperature diagram of C60 from atomistic simulations.

Although widely studied experimentally in the 1990s, the structure and properties of low-dimensional or high-pressure phases of fullerenes have recently been re-examined. Remarkably, recent experiments have shown that transparent, nearly pure amorphous sp3-bonded carbon phases can be obtained by heating a C60 molecular crystal at a high pressure. With the additional aim of testing the ability of three classical carbon potentials reactive empirical bond order, environment-dependent interatomic potential, and reactive force-field to reproduce these results, we investigate the details of the structural transformations undergone by fullerene crystals over a wide range of pressures and temperatures.