Understanding the structure and dynamics of fluids at nanoconfined interfaces is essential for continued progress in subsurface energy and environmental applications, and industrial applications such as catalysis, adsorption, and separations. Nanoscale structural, spectroscopic, and transport properties are readily obtained from molecular dynamics (MD) simulation, allowing the effects of fluid...
Adsorption-induced deformation in microporous coal matrix has been largely overlooked in gas transport studies, despite its significant influences on pore geometry and diffusive pathways. In this work, we employ a hybrid grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) scheme under various loading conditions to capture both gas adsorption and matrix deformation behavior....
The integrity of caprocks in subsurface hydrogen storage is crucial for preventing leakage and ensuring long-term safety. A significant yet often overlooked factor in caprock integrity is hydrogen-induced swelling in clay minerals. When hydrogen molecules are intercalated into the interlayer nano-space of clays, they can induce changes in the structural properties, such as the expansion or...
This study is part of an extensive research program focused on the use of computational simulations to analyze the diffusion and electrical conductivity of ionic aqueous solutions in bulk and under nanoconfinement. We employed molecular dynamics (MD) simulations at OPLS-AA (Optimized Potentials for Liquid Simulations All Atom) + SPC/E (Extended Simple Point Charge) level to explore the...
Porous liquids (PLs) are an emerging class of carbon capture materials that combine the advantages of solid and liquid state sorbent materials. Type 3 PLs consist of a nanoporous solid sorbent material suspended in an excluded solvent, yielding a liquid with permanent porosity. PL discovery has been largely mediated though iteratively selecting new solid sorbents suspended in ostensibly bulky...
Previous high-throughput computational modeling of crystalline sorbents relevant for Direct Air Capture (DAC) has typically relied on empirical forcefields (FFs), approximated sorbent structures as being rigid, and often considered only adsorption of CO2. These assumptions are unlikely to be appropriate in developing practical DAC sorbents, which involve coadsorption of CO2 and H2O in...
Metal-organic frameworks (MOFs) have emerged as highly promising materials for CO2 capture, due to their tunable porosity, high surface area, and structural versatility. We report on the development of a suitable force field for a widely studied zirconium-based MOF, UiO-66, to explore its potential for direct capture of CO2. An accurate force field for the MOF is developed using machine...
Volatile organic compounds (VOCs) are harmful chemicals that are found in minute quantities in the atmosphere and are emitted from a variety of industrial and biological processes [1-3]. They can be harmful to breathe or serve as biomarkers for disease detection [4,5]. Therefore, capture and detection of VOCs is important. Here, we have examined if the Zr-based UiO-66 metal−organic framework...
We study the hygromechanical behavior of composite consisting of amorphous cellulose, xylan, lignins reinforced or not with crystalline cellulose and treat the composites with polyethylene glycol as consolidant. We simulate water adsorption and desorption in amorphous polymers, allow observations on mechanical behavior like swelling and shrinking, mechanical softening in compression and shear,...
