A strategy for combined experimental and computational screening of candidate carbonaceous materials for capturing highly volatile nerve agents at ambient temperature using physisorption. Based on theoretical calculations of Henry constants and zero-coverage adsorption enthalpies for sarin and DMMP (its common stimulant) adsorbed in model slit-shaped carbon pores at 298 K, we found the followin...

Honeycomb rotor dehumidifiers have been used widely because of large surface area and rapid thermal response. Mass and heat transfer behavior for the performance evaluation is rather 10 complicated and a system of simultaneous partial differential equations of 8 variables must be solved under a cyclic initial condition for the complete simulation. With high efficienc...

Nomenclature a = stoichiometric coefficient av = surface-to-volume ratio C;, Cb; = surface and bulk concentration, vol % Da = Damkohler number Eif R = activation energy, K F = steady-state function h = heat-transfer coefficient K, = adsorption equilibrium coefficient k, k0 = reaction rate constant and preexponential factor, respectively kc = mass-transfer coefficient l = apparent reaction order...

We describe a slit-pore model and a fast density functional theory (a 'slab-DFT') that predict gas adsorption and the isosteric heat in active carbons. The DFT parameters are fitted to reproduce adsorption isotherms of each pure gas in graphitic slit pores generated by Monte-Carlo simulation. A novel feature of this work is that gas surface interactions are calibrated to a high surface area car...

We examine statics and dynamics of phase-separated states of dilute binary mixtures using density functional theory. In our systems, the difference of the solvation chemical potential between liquid and gas [Formula: see text] (the Gibbs energy of transfer) is considerably larger than the thermal energy [Formula: see text] for each solute particle and the attractive interaction among the solute...

The physisorption of gases on surfaces depends on the electrostatic and dispersion interactions with adsorbates. The former can be tuned by introducing charge variations in the material, and the latter can be tuned by chemical substitution. Using atomistic Monte Carlo calculations, the Henry's law constants, and isosteric heats of adsorption of CH(4), CO(2), N(2), O(2), H(2)S, SO(2), and H(2)O ...

We modeled the dynamics of hydrogen and deuterium adsorbed on palladium nanoparticles including the heat generation induced by the chemical adsorption and desorption, as well as palladium-catalyzed reactions. Our calculations based on the proposed model reproduce the experimental time-evolution of pressure and temperature with a single set of fitting parameters for hydrogen and deuterium inject...

Metal-organic heat carriers (MOHCs) are recently developed nanofluids containing metal-organic framework (MOF) nanoparticles dispersed in various base fluids including refrigerants (R245Fa) and methanol. Here, we report the synthesis and characterization of MOHCs containing nanoMIL-101(Cr) and graphene oxide (GO) in an effort to improve the thermo-physical properties of various base fluids. MOH...

Simulated adsorption isotherms for water in UiO-66 illustrate that defects in the form of missing linkers make this MOF more hydrophilic. Heats of adsorption and density plots further confirm the effect of defects on adsorption of water in UiO-66 at low loadings. In addition, water and CO2 isotherms indicate that not only the amount of defects but their locations within the material affect the ...

the objective of this study was to assess the potential of cadmium sulfide nanoparticles loaded onto activated carbon (cdsn-ac) for the removal of sunset yellow (sy) dye from aqueous solution. adsorption studies were conducted in a batch mode varying solution ph, contact time, initial dye concentration, cdsn-ac dose. in order to investigate the efficiency of sy adsorption on cdsn-ac, pseudo-fir...