Related papers: A phenomenological model for interstitial hydrogen…
Reducing carbon dioxide emissions has become a must in society, being crucial to find alternatives to supply the energy demand. Adsorption-based cooling and heating technologies are receiving attention for thermal energy storage…
We develop a mathematical model for adsorption based on averaging the flow around, and diffusion inside, adsorbent particles in a column. The model involves three coupled partial differential equations for the contaminant concentration both…
Numerical modeling of proton exchange membrane fuel cells is at the verge of becoming predictive. A crucial requisite for this, though, is that material properties of the membrane-electrode assembly and their functional dependence on the…
It is shown that experimentally obtained isotherms of adsorption on solid substrates may be completely reconciled with Lifshitz theory when thermal fluctuations are taken into account. This is achieved within the framework of a…
We present a model treating the kinetics of adsorption of soluble surface-active molecules at the interface between an aqueous solution and another fluid phase. The model accounts for both the diffusive transport inside the solution and the…
In this work, we characterize the water absorption properties of selected porous materials through a combined approach that integrates laboratory experiments and mathematical modeling. Specifically, experimental data from imbibition tests…
Moisture-capturing hydrogels have emerged as attractive sorbent materials capable of converting ambient humidity into liquid water. Recent works have demonstrated exceptional water capture capabilities of hydrogels, while simultaneously,…
Absorption of stellar H\alpha\ by the upper atmosphere of the planet HD189733b has recently been detected by Jensen et al. Motivated by this observation, we have developed a model for atomic hydrogen in the n=2 state and compared the…
Cosmological determinations of the number of relativistic neutrino species, $N^{ }_{\rm eff}$, are becoming increasingly accurate, and further improvements are expected both from CMB and BBN data. Given this context, we update the…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental…
We have developed a model for molecular hydrogen formation under astrophysically relevant conditions. This model takes fully into account the presence of both physisorbed and chemisorbed sites on the surface, allows quantum mechanical…
The calculation and use of molecular hydrogen optical depth templates to quickly identify and model molecular hydrogen absorption features longward of the Lyman edge at 912 Angstroms are described. Such features are commonly encountered in…
We use self-consistent kinetic/hydrodynamic models of the heliosphere to predict H I Lyman-alpha absorption profiles for various lines of sight through the heliosphere. These results are compared with Lyman-alpha absorption lines of six…
We present a physically-based absorption-line model for the spectroscopic study of the intergalactic medium (IGM). This model adopts results from Cloudy simulations and theoretical calculations by Gnat and Sternberg (2007) to examine the…
The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using…
We present an accurate equation of state for water based on a simple microscopic Hamiltonian, with only four parameters that are well-constrained by bulk experimental data. With one additional parameter for the range of interaction, this…
Understanding ion-matter interactions at the atomistic level is key to advancing materials for the semiconductor industry, space systems, and nuclear fusion technologies. However, most atomistic frameworks still rely on simplified…
Adsorption is a relevant process in many fields, such as product manufacturing or pollution remediation in porous materials. Adsorption takes place at the molecular scale, amenable to be modeled by Lagrangian numerical methods. We have…
This study extends the Lucas-Washburn theory through non-equilibrium thermodynamic analysis to examine fluid absorption in medical foams used for hemorrhage control. As a universal model for capillary flow in porous media, the theory…