The exquisite diversity and functionality of biological materials is truly remarkable, especially since they are composed of a small set of abundant chemical elements. While engineering materials primarily require specific, often unsustainable, chemical compositions to realize their functions, nature achieves unparalleled functionality through optimized architectures that span multiple length...
In many applications, such as catalysis, electrochemistry or fuel cell, the performance of nanoporous materials hinges on their ability to retain or repel liquid within their porous structure. A critical challenge in these applications is determining whether this liquid distribution is uniform or whether certain pores remain inaccessible. Macroscale wetting phenomena are well-explained by...
Wood's unique combination of low density, high strength and stiffness, low thermal and electrical conductivity makes it versatile across diverse fields such as construction, furniture making, woodcarving, tooling, sculpture, boat building, along with production of cellulose fibers and paper. However, as a hygroscopic material, the water content and transport within wood strongly affect the...
The micro-occurrence of gas and water in shale nanopores under reservoir conditions, as well as the changes in their distribution following the infiltration of fracturing fluids, are critical for understanding the behavior and flow dynamics of gas and water during shale gas extraction. Small-angle and ultra-small-angle neutron scattering (SANS/USANS) experiments conducted under high-pressure...
CH4 sorption hysteresis is pivotal for predicting coalbed methane (CBM) production, yet its driving factor––the coupling of gas sorption and coal deformation—remains incompletely understood. Here, we use a stepwise hybrid grand canonical Monte Carlo/molecular dynamics (GCMC/MD) simulation technique to track continuous CH4 adsorption and desorption in a deformable coal matrix. Both matrix...
Kerogen is the most abundant form of organic matter in the subsurface and its properties of adsorption, wettability and geomechanics affect gas (H2, He, CH4 and CO2) geo-storage (GGS) capacity and leakage risk. However, a systematically experimental investigation of these three properties at in-situ GGS conditions is lacking and thus large uncertainties exists in evaluating the impact of...
Nanoporous carbons play an important role in different electrochemical applications and, in particular, are widely used as porous electrodes in super-capacitors. Ions in aqueous electrolytes form the electrical double layer on the charged electrode-solution boundary, which can lead to a complex physical picture in nanosized pores. In this work, using molecular dynamic simulations and the...
A new free-energy functional is first proposed for inhomogeneous associating fluids. The general formulation of Wertheim’s thermodynamic perturbation theory is considered as the starting point of the derivation. We apply the hypotheses of the statistical associating fluid theory (SAFT) in the classical density functional theory (DFT) framework to obtain a tractable expression of the...
