Quantum chemical study on the interaction of arginine with silica surface

The structure and energy characteristics of structures formed during arginine adsorption on silica surface from aqueous solution were studied by the density functional theory (B3LYP) method using a valence-split basis set 6-31++G(d,p) within the continuous solvent model (PCM) and supermolecular approximation. The equilibrium structural and energy parameters of the protonated arginine molecule in the gas phase dependent on the location of the hydrogen atom are considered including those of two possible zwitterions. The structure of the arginine ion Н2А+, which is formed when a proton attaches to a molecule or zwitterion of a given amino acid, has been elucidated. To determine the deprotonation constant of the carboxyl group in an acidic medium, the complexes of the arginine molecule (AH32+) in the state with undissociated and deprotonated carboxyl groups are considered. The simulation of the acid medium was performed by taking into account the interaction with two hydrated HCl ion pairs, which provided the protonation of the a-amino group and the nitrogen atom of amino group within the guanidine group. In the study on the interaction of an arginine molecule with silica surface in an aqueous medium, complexes containing a Si8O12(OH)7O– ion with a deprotonated silanol group, six water molecules, and an arginine molecule with a deprotonated carboxyl group were considered. It has been found that the arginine molecule is most likely to be adsorbed on slica surface with formation of hydrogen bonds between the hydrogen atoms of the a-amino group and the oxygen atom of the deprotonated silanol group. In this case, the formation of a hydrogen bond between the oxygen atom of the carboxyl group and the hydrogen atom of the neighboring silanol group is possible. Slightly less likely is adsorption of arginine molecules due to interaction of the guanidine group with silanol groups of the surface. According to the calculated data, the adsorption of the zwitterionic form of the arginine molecule from the aqueous solution is equally likely to occur due to interaction of silanol groups of silica surface with both the carboxyl group and the guanidine group.

Kinetics of Adsorption Competition of Pb-Cu and Pb-Methylene Blue in Aqueous Solution using Silica Gels from Coal Fly Ash

The present study investigates the removal of Pb2+ using silica gel (SG) in the presence of the Cu2+ (Pb-Cu) and methylene blue (Pb-MB) ion competitor. These pollutants are toxic and harmful to the ecosystem. The presence of the multicomponent pollutants causes more complications to remove from the water system. The adsorptions were examined in a batch system under certain experimental conditions (pH solution system and contact time). Meanwhile, the FTIR spectrophotometer determines the differences adsorption interaction in silica functional groups before and after adsorption. The results showed that the silanol group of silica gel acted as an adsorption site. In the single systems, the adsorption capacity of silica gel follows the order MB > Cu2+ > Pb2+ of around 84.03; 64.81; and 56.88 mg.L−1, respectively. The kinetic adsorptions of both single and binary systems were best fitted to pseudo-second-order models. In the binary solution systems, both adsorption capacity and adsorption rate of each component decreased compared to the single system. The results indicated that the cationic competitors influenced the Pb2+ adsorption, or vice versa, depending on the amount of charge and adsorption affinity.

Glyphosate adsorption onto porous clay heterostructure (PCH): kinetic and thermodynamic studies

The synthesis of PCH from natural bentonite produces a porous heterostructure material effective for the adsorption of glyphosate from water. The adsorption process takes place through an interaction between the silanol group of montmorillonite and/or the PCH adsorbent with the functional groups of glyphosate. The glyphosate adsorption isotherms, recorded for all the studied samples, have been established to be of Langmuir type. The kinetic of the herbicide adsorption on the PCH was best described by the pseudo-second-order model. With the increase in temperature from 25 to 50 °C, the sorption capacities of the materials studied towards glyphosate increased. The process of glyphosate adsorption was found to be endothermic and spontaneous in nature, as indicated by positive values of ΔH and negative values of ΔG. According to the results obtained, the herbicide sorption was more effective in a basic environment. The maximum amount of adsorbed glyphosate is almost doubled with PCH from 13.5 mg/g of natural clay to 27.5 mg/g of PCH. Graphic abstract

Structural and Electrical Properties of Silica Materials from Rice Husks

This study aimed to analyze the structural and electrical properties of silica from rice husks recovered by the process of ashing on a medium-scale furnace with a capacity of 15 kg. Rice husks were burned at a heating rate of 1.5°C /min to a temperature of 900°C, where the temperature was retained for 1 hour each at 400°C and 900°C. The methodology of this research was conducted through the process of ashing, extraction of silica, and characterization of its structural electrical properties. The silica extracted from rice husk ash had a relatively low water content by the low absorption intensity of the group –OH at 3610 cm-1. The silica was dominated more by the siloxane group (Si-O-Si) compared with the silanol group (Si-OH). Based on XRD analysis, the silica structure was confirmed as tetragonal. The silica also had a decreased resistance, impedance, and inductance as the frequency increased. These results indicate that the obstacles contained in silica content decrease with an increase in frequency. The decreasing of dielectric constants was caused by the frequency affecting the capacitance; i.e., increased frequency caused more waves to be transmitted each second. The electric current was turned before the capacitor plate was fully charged, which caused quick charge drainage in the capacitor plate and therefore reduced the ability of a material to store the electric charge.

Heterostructural transformation of mesoporous silica–titania hybrids

Mesoporous silica (SBA-15 with the BJH pore size of 8 nm) containing anatase nanoparticles in the pore with two different titania contents (28 and 65 mass%), which were prepared by the infiltration of the amorphous precursor derived from tetraisopropyl orthotitanate into the pore, were heat treated in air to investigate the structural changes (both mesostructure of the SBA-15 and the phase and size of the anatase in the pore). The mesostructure of the mesoporous silica and the particle size of anatase unchanged by the heat treatment up to 800 °C. The heat treatment at the temperature higher than 1000 °C resulted in the collapse of the mesostructure and the growth of anatase nanoparticles as well as the transformation to rutile, while the transformation of anatase to rutile was suppressed especially for the sample with the lower titania content (28 mass%). The resulting mesoporous silica-anatase hybrids exhibited higher benzene adsorption capacity (adsorption from water) over those heated at lower temperature, probably due to the dehydroxylation of the silanol group on the pore surface. The photocatalytic decomposition of benzene in water by the present hybrid heated at 1100 °C was efficient as that by P25, a benchmark photocatalyst.