Multi-walled carbon nanotubes (MWCNTs) were used in the adsorptive removal of aniline, an organic pollutant, from an aqueous solution. It was found that carbon nanotubes with a higher specific surface area adsorbed and removed more aniline from an aqueous solution. The adsorption was dependent on factors, such as MWCNTs dosage, contact time, aniline concentration, solution pH and temperature. T...

In this study, calcined Lapindo volcanic mud (LVM) was used as an adsorbent to remove an anionic dye, methyl orange (MO), from an aqueous solution by the batch adsorption technique. Various conditions were evaluated, including initial dye concentration, adsorbent dosage, contact time, solution pH, and temperature. The adsorption kinetics and equilibrium isotherms of the LVM were studied using p...

We investigate the behavior of a patchy particle model close to a hard-wall via Monte Carlo simulation and density functional theory (DFT). Two DFT approaches, based on the homogeneous and inhomogeneous versions of Wertheim's first order perturbation theory for the association free energy are used. We evaluate, by simulation and theory, the equilibrium bulk phase diagram of the fluid and analyz...

In this research, IR and frontier molecular orbital (FMO) computations were employed for investigating the performance of B12N12 as a novel recognition element for fabrication of quetiapine thermal and electrochemical sensors. All of the computations were done by density functional theory method in the B3LYP/6-31G(d) level of theory and in the aqueous ph...

Understanding protein adsorption onto solid surfaces is of critical importance in the field of bioengineering, especially for applications such as medical implants, diagnostic biosensors, drug delivery systems, and tissue engineering. This study proposed the use of molecular dynamics simulations with potential of mean force (PMF) calculations to identify and characterize the mechanisms of adsor...

conclusions the study results showed that by increasing the initial dye concentration and contact time, the adsorption capacity increased, as well. moreover, the thermodynamic parameters (δh °, δg °, and δs °) revealed the endothermic sorption of rr-198 onto mwcnts. results the rr-198 absorption rates were 33.26 and 222.88 mg/g, respectively for 20, and 200 mg/l dye concentration, at ph of 3, 6...

ISSN 2277 – 5048 | © 2012 Bonfring Abstract--The biological role of many RNA crucially depends on their structure. The in depth understanding of the secondary structure of RNA would provide a better insight in to their functionality. Predicting secondary structure of RNA is the most important factor in determining its 3D structure and functions. This work proposes a model for exploring the feat...