In this study, the performance of fullerene (C20) and boron nitride cage (B12N12) as a sensing material for detection of proline was evaluated by density functional theory. For this purpose, the structures of proline, C20, B12N12 and the derived products from the proline adsorption on the surface of nanostructures were optimized geometrically. Then, IR and Frontier molecular orbital calculation...

The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S wit...

Plane-wave pseudopotential Density Functional Theory (OFT) periodic slab calculations were performed usingthe giteralized gradient approximation (GHA) to investigate the adsorption of nitric oxide(NO) on the (I II)surface of Cu. Copper rface was stimulated using th P 'odic Slab Method consisting of Five atomic Layers.Four different adsorption saes (Atop. Bridge, RCP Hollow, and FCC Hollow) were...

Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

Objective(s): Adsorption of IMMUCILLIN-A (BCX4430) molecule on the pristine and N-doped TiO2 anatase nanoparticles were studied using the density functional theory (DFT) calculations. The adsorption energy analysis indicated that TiO2+IMMUCILLIN-A complexes including OC-substituted TiO2 have higher adsorption energy than the complexes with OT substituted TiO2, thus providing mo...

The adsorption ability of activated carbon, chitosan, and chitosan/activated carbon composite for cadmium separation from aqueous solution was analyzed via statistical physical modeling. The equilibrium data were analyzed by Langmuir, Hill, double layer model, and the multi-layer model with saturation isotherm models. Results showed that the multi-layer model with saturation could well describe...

We use Brownian dynamics simulations to study the adsorption behavior of a nanosized particle on polymer brushes. The adsorption process, the dynamic behavior of the nanoparticle in brush, the penetration depth, and the di usion coe cient of the nanoparticle in di erent depths of the brush are all investigated for di erent grafting densities. We provide an area density Γ , which is the area ave...

The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the systematic poor treatment of vdW forces in most popular density functional theory exchange-correlation functionals by applying accurate non-local vdW density functionals. We have computed the adsorption of a variety of e...

ADSORPTION OF COPPER(II) BY PEANUT HULLS IN A FIXED-BED, CONTINUOUS FLOW COLUMN Tyler Stephen Cook, Masters of Science in Chemistry Western Carolina University (April 2017) Advisor: Dr. Carmen L. Huffman Heavy metal pollution is an important concern due to its adverse health and environmental effects. Biosorption is a way to remove heavy metals from aqueous systems with the use of biomaterials....