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The external electric field can effectually enhance the electronic and optical features of low dimensional systems. Hence, the corresponding atomic structure and adsorption feature changes of a B12N12 fullerene under different applied external electric fields for dimethyl methylphosphonate (DMMP) detection were evaluated. The adsorption of DMMP on the B12N12 surface has been calculated using density functional theory (DFT) and time dependent density functional theory (TDDFT) by the PBE (Perdew-Burke-Ernzerhof) functional to study the effects of the parallel (EX) and transverse (EY) external electric fields on the structural and optoelectronic features of the pure fullerene. Through the analysis of the binding energy it is found that B12N12 fullerenes, in the presence of a parallel external electric field (EX = 0.15 a.u.), are energetically favored when compared to B12N12 fullerenes in the presence of a transverse external electric field (EY = 0.15 a.u.). The results demonstrate that a transverse external electric field ranging from 0.005 a.u. to 0.015 a.u. could enhance the DMMP sensitivity of the B12N12 fullerene (with a significant reduction of energy band gap), which potentially could aid in the development of a room temperature DMMP gas sensor. The adsorption and desorption of DMMP could be controlled by external electric field too, which has the potential for applications in itself, relative to DMMP collection and storage.

Recently boron nitride (BN) nanoparticles have been considered as good carrier candidates in drug delivery systems. Herein, the loading of curcumin (CUR) in different possible states onto a platinum functionalized B12N12 nanocage was studied to improve their solubility and stability using density functional theory (DFT) and time-dependent density functional theory (TDDFT) models by B3LYP and B3PW91 functionals. It was found that the Pt atom in complex I can be strongly bound to B12N12 surface through the B---Pt---N coordination bond or B-Pt-N covalent bond compared to complexes II and III. We investigate the adsorption of CUR onto Pt-B12N12 in gas and solvent (water) phases. IR spectra and UV absorption were computed and investigated in order to identify the most significant alteration that take place as a consequence of interactions between the CUR and Pt-B12N12 nanocage. The decorated Pt on the B12N12 nanocage improves the adsorption of CUR with larger binding energy for both functionals. The strong binding of CUR with Pt-B12N12 can happen by larger charge transfer from the CUR to the cage, which leads to a substantial increase in dipole moment and energy gap change. The study of molecular docking indicates that CUR through its β-diketo group adsorbed on Pt and B atoms of the Pt-B12N12 nanocage and showed the best binding affinity and inhibition potential of tyrosine regulated kinase 2 (DYRK2) and human epidermal growth factor receptor 2 (HER2) as compared with the pure B12N12 nanocage. The results of molecular docking and in silico analysis of absorption, distribution, metabolism, excretion, and toxicity revealed that the chosen complexes agree with the Lipinski Rule and have appropriate pharmacokinetic features which could be used as templates for the development of novel anti-inflammatory agents with substantial anticancer activity.

One of the authentic separation methods to purification of bioproducts is expanded bed adsorption (EBA). The magnetic field expanded bed adsorption (MFEBA) can be used to improve the efficiency of the EBA process. New type adsorbent beads composed as κ-Carrageenan-Fe2O3 (KC-Fe2O3) and superporous κ-Carrageenan- Fe2O3 (SP-KC-Fe2O3) have been prepared and well-studied by w/o emulsification method followed by morphological, physical and hydrodynamic investigations. The optical microscopy (OM) and field emission scanning electron microscopy (FESEM) were applied to the morphology study of the adsorbent particles. A suitable spherical morphology and porosity have been detected for the fabricated composite beads. A suitable wet density between 1.278 and 1.895 g/mL has been detected for the composite adsorbent. The beads porosity and egg (EA) albumin effective porosity were measured for SP-KC-Fe2O3-3 with the values of about 97.83% and 75.62% respectively. In order to study the hydrodynamic behavior of KC-Fe2O3 and SP-KC-Fe2O3 composite adsorbents in expanded bed adsorption process, the residence time distribution (RTD) measurements were carried out. The results indicated that suitable physical and hydrodynamic properties of the fabricated matrices in proof the potential of their application in high flow rate magnetic field expanded bed adsorption.