Removal of Bismuth (III) ions from water solution using a cellulose-based nanocomposite: A detailed study by DFT and experimental insights

Asadi-Ojaee, Seyedeh Sedigheh; Mirabi, Ali; Rad, Ali Shokuhi; Movaghgharnezhad, Shirin; Hallajian, Sara

doi:10.1016/j.molliq.2019.111723

Cited by 28 publications

(4 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Also, one of the other principles of this research was to clarifying this adsorption process in the molecular view. Thus, the adsorption process of oxycodone by both of the MIPs, and NIPs were probed by the density functional theory (DFT) quantum chemical method ( Asadi-Ojaee et al, 2019 ; Padash et al, 2021 ). The thermodynamic data extracted by the frequencies confirmed the experimental results revealing that MIP could make stronger interactions with the drug compared to that of NIP.…”

Section: Introductionmentioning

confidence: 99%

Application of the oxycodone templated molecular imprinted polymer in adsorption of the drug from human blood plasma as the real biological environment; a joint experimental and density functional theory study

et al. 2023

View full text Add to dashboard Cite

In this project, we have synthesized and used a molecular imprinted polymer (MIP) for adsorption of oxycodone residue from the biological samples. Indeed, this study aims to develop a suitable method for determination of oxycodone drug residue in the human plasma using the common analysis methods. Therefore, the MIP was used for the solid phase extraction (MIP-SPE) approach in order to collect the oxycodone opioid and to concentrate it in the blood plasma samples. The extraction parameters such as adsorption time, pH, and the amount of sorbent in blood plasma were optimized and the capacity of loading amount (LA) for adsorbing it was determined. Moreover, a high performance liquid chromatography (HPLC)-UV detector method was validated and used for analyzing of the mentioned opioid extracted from plasma. The results showed that the limit of detection (LOD), and the limit of quantization (LOQ) for the developed MIP-SPE method were 1.24 ppb, and 3.76 ppb, respectively. Moreover, both of the MIP-, and non-imprinted polymers (NIP)-drug complexes were designed and were then optimized by the density functional theory (DFT) method. The results showed that the theoretical calculations supported the experimental data, confirming the favorability of adsorption of the drug by MIP compared to NIP.

show abstract

Section: Introductionmentioning

confidence: 99%

Application of the oxycodone templated molecular imprinted polymer in adsorption of the drug from human blood plasma as the real biological environment; a joint experimental and density functional theory study

et al. 2023

View full text Add to dashboard Cite

show abstract

“…Nano‐hybrid restoratives are able to solve most of the above‐mentioned problems by dispersing nanosized particles in the matrix and filling the gaps between the particles and restrict the movement of the organic matrix near the particles and improve the mechanical and physical properties of the composite (Espuche et al., 2005). Nanofillers (NFs) are becoming the most important part of advanced composites in wide range of science like sensitive sensors (Movaghgharnezhad & Mirabi, 2019) nanofilled filters (Asadi‐Ojaee, Mirabi, Rad, Movaghgharnezhad, & Hallajian, 2019). Hosseinalipour et al studied varied fractions of NFs with organic matrix and reported a significant increase in experimented mechanical properties (Hosseinalipour, Javadpour, Rezaie, Dadras, & Hayati, 2010).…”

Section: Introductionmentioning

confidence: 99%

Effect of nanoparticles on surface characteristics of dental nanocomposite

et al. 2020

View full text Add to dashboard Cite

Light-curable dental composites are, nowadays, the most frequently used restoratives as a replacement of lost hard dental tissues (Asmussen & Peutzfeldt, 1998). This is due to noticeable advantages of polymeric composites over amalgams, such as biocompatibility, handling, inexpensive and teeth colour, that are making them more appealing and widely used dental materials. A dental resin-composite is made of an organic matrix and filler system, in which the resin part consists of multifunctional methacrylate, a dimethacrylate diluent and a photo-initiating system, and dispersed fillers that can be modified to get improved and designed mechanical properties and wear resistance (Amirouche-Korichi, Mouzali, & Watts, 2009; Fugolin & Pfeifer, 2017). Based on dental composition, shrinkage of the restorative, residual stress and gap formation mainly relate to the organic matrix; however, mechanical and tribological properties are considerably depend on filler composition, content and shape (Feng, Suh, & Shortall, 2010; Lawson & Burgess, 2015). Lohbauer et al. investigated the strength and fatigue performance of three types of dental restoratives as flowable, aesthetic hybrid and nanofilled hybrid composites validating highly dependence of elastic modulus and fatigue life on filler content, specifically for flowable resins as compared with others (Lohbauer, Frankenberger, Krämer, & Petschelt, 2006). Filler shape influence on elastic modulus, fracture toughness and bending strength was investigated by Kim et al. showing all properties increased with elastic modulus having a higher rate based on the content of the spherical filler (Kim, Park, Imai, & Kishi, 1994). Similar results showed that increasing fillers improve mechanical properties like wear resistance, fatigue resistance and flexural strength that are essential for the long durability of restorative materials (Htang, Ohsawa, & Matsumoto, 1995). Increasing the wear resistance of restorative resins is an important parameter, which increases their lifespan. Occlusal interactions are the main cause of wear, and material loss in dental restoratives, which if not controlled, could impair masticatory function, and impose possible decline of systemic health (Miura et al., 2000; Watts,

show abstract

“…[22] To the best of the authors' knowledge, this is the first study of the quantum-based parameters of the thiolation of a nucleotide and its adsorption on metallic nanoparticles. Because of the successful application of DFT in finding the mechanism of interaction, [23][24][25][26][27][28][29] we used this methodology for the full optimization of all structures in water, acetonitrile, and the gas phase to determine the accuracy of the mechanism of interaction. AMP as a representative of the nucleotide family was considered to be a short form of DNA or RNA molecules.…”

Section: Introductionmentioning

confidence: 99%

Computational investigation of the strategy of DNA/RNA stabilization through the study of the conjugation of an oligonucleotide with silver and gold nanoparticles

Aali

Rad

Esfahanian

2020

Applied Organom Chemis

View full text Add to dashboard Cite

This research deals with the potential of metallic nanoparticles in DNA/RNA stabilization. In this regard, the interaction of adenosine monophosphate (AMP) as a representative of the nucleotide family was theoretically investigated through density functional theory. AMP is a short form of DNA or RNA macromolecules that can interact with gold (Au) and silver (Ag) nanoparticles. The literature represents the thiolation of oligonucleotides as a suitable way for DNA/RNA adsorption on the stated nanoparticles. In this study, the role of different solvents on the thiolation of AMP is scrutinized. The results showed that acetonitrile is the best solvent for the thiolation of AMP with reaction enthalpy (ΔH) of −66.3 kJ/mol. The adsorption of thiolated adenosine monophosphate (TAMP) on the surface of Ag/Au nanoparticles (Ag/AuNP) was studied in different solvents, and in the gas phase. Our results revealed the interaction of TAMP with adsorption energies of −65.3 and −74.1 kJ/mol (gas phase), −54.8 and −62.5 kJ/mol (acetonitrile), and −59.2 and −70.6 kJ/mol (water) on AgNPs and AuNPs, respectively. AuNPs have a shorter bond distance in adsorption of TAMP compared to AgNPs (2.61 vs. 2.78 Å). For all systems, the frontier molecular orbital, the electronic charge passed through the nanoparticles, the density of states, and the molecular electrostatic potential were investigated. The results confirm the suitability of these nanoparticles as carriers for nucleotides that may be useful in gen delivery applications.

show abstract

Removal of Bismuth (III) ions from water solution using a cellulose-based nanocomposite: A detailed study by DFT and experimental insights

Cited by 28 publications

References 49 publications

Application of the oxycodone templated molecular imprinted polymer in adsorption of the drug from human blood plasma as the real biological environment; a joint experimental and density functional theory study

Application of the oxycodone templated molecular imprinted polymer in adsorption of the drug from human blood plasma as the real biological environment; a joint experimental and density functional theory study

Effect of nanoparticles on surface characteristics of dental nanocomposite

Computational investigation of the strategy of DNA/RNA stabilization through the study of the conjugation of an oligonucleotide with silver and gold nanoparticles

Contact Info

Product

Resources

About