Quantum chemistry-based dipole polarizable and nonpolarizable force fields have been developed for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Molecular dynamics simulations of TATB crystals were performed for hydrostatic pressures up to 10 GPa at 300 K and for temperatures between 200 and 400 K at atmospheric pressure. The predicted heat of sublimation and room-temperature volumetric hydrosta...

After synthesizing Ag nanoparticles and loading onto activated carbon (from olive stone), the adsorption of methyl orange (MO) onto the prepared nanoparticles was studied. In this connection, the effect of experimental parameters such as pH range, reagent concentration, contact time, dosage amount of adsorbent and so on, on the adsorption process were studied. The experimental results were anal...

Adsorption of ammonia from anaerobic digester effluent by magnetically modified zeolite (MMZ) has been investigated using a batch technique and comparison of adsorption isotherm equations. Adsorption isotherm models were utilized to describe the equilibrium isotherms and the isotherm constants were calculated. The sorption of ammonia follows Langmuir, Freundlich and Dubinin-Radushkevich (D-R) m...

The dielectric consCa,rlt E' and dielectric loss E ' of human cortical bone have heen measured for frequencies of 1, 10, 50 and 100 kc and for hydrations ( h ) from 0 t o 65 mg-H,O,'g-bone. The absorption isotherm has also been detcrmined. Curves of E' and E" vs h are found to alter sharply at a particular value of the hydration, I t , . defining the ' critical hydration ' of bone. The quantity...

The drying of dichloromethane with a molecular sieve 3A packed bed process is modeled and experimentally verified. In the process, the dichloromethane is dried in the liquid phase and the adsorbent is regenerated by water desorption with dried dichloromethane product in the vapor phase. Adsorption equilibrium experiments show that dichloromethane does not compete with water adsorption, because ...

A new chelating matrix, SiNP, has been prepared by immobilizing 1.5-dimethyl-1H-pyrazole-3-carbaldehyde on silica gel modified with 3-aminopropyl-trimethoxysilane. This new chelating material was well characterized by elemental analysis, FT-IR spectroscopy, cross polarization magic angle spinning solid state 13C-NMR, nitrogen adsorption-desorption isotherm, BET surface area, BJH pore size, and ...

Modeling of the mass transfer zone behavior under variable conditions in a flow-through fixed-bed sorption column enabled the prediction of breakthrough curves for Cu2+ and Ca-preloaded Sargassum fluitans biomass. The mass transfer resistance, particle diffusion, and the axial dispersion were incorporated in the model. The dynamics of the mass transfer zone was described under variable sorption...

There are three possible effects of Special Theory of Relativity (STR) on a thermodynamic system. Planck and Einstein looked upon this process as isobaric; on the other hand Ott saw it as an adiabatic process. However plenty of logical reasons show that the process is isotherm. Our phenomenological consideration demonstrates that the temperature is invariant with Lorenz transformation. In that ...

In adsorption study, to describe sorption process and evaluation of best-fitting isotherm model is a key analysis to investigate the theoretical hypothesis. Hence, numerous statistically analysis have been extensively used to estimate validity of the experimental equilibrium adsorption values with the predicted equilibrium values. Several statistical error analysis were carried out. In the pres...