فهرست مطالب mohammad reza jalali sarvestani

The research investigated the performances of pristine and Si-doped fullerenes (C20 and SiC19) as an adsorbent and sensor for the removal and detection of methyl paraben (MP) using density functional theory computations. The results indicated that MP interaction with C20 is experimentally impossible, endothermic, and non-spontaneous, suggesting that C20 is not an effective adsorbent for the removal of MP. On the other hand, MP adsorption on the surface of SiC19 is experimentally feasible, exothermic, spontaneous, and thermodynamically reversible, indicating that SiC19 could be a potential adsorbent for the removal of MP. The study also scrutinized the effects of water as the solvent and changing temperature on the thermodynamic parameters. The findings revealed that both parameters do not have any meaningful effects on the interactions in the case of both adsorbents. Additionally, the Frontier Molecular Orbital (FMO) analysis showed that SiC19is more conductive than C20. Moreover, the bandgap of C20 did not experience significant changes during the adsorption process, while the bandgap of SiC19 decreased from 5.840 eV to 3.270 eV. This implies that Si-doped fullerene can be utilized as a good electrocatalytic modifier for the electrochemical detection of methyl paraben. In conclusion, the research provides valuable insights into the potential use of Si-doped fullerene (SiC19) as an effective adsorbent and sensor for the removal and detection of methyl paraben.

In this research, a coated graphite polyvinyl chloride (PVC) membrane electrode was fabricated for the potentiometric determination of lithium based on 13-(3-nitrophenyl)-12H,14H-benzo[g]chromeno[2,3-b]chromene-7,12,14(13H)-trione (L) as the ionophore. The best Nernstian response was observed from the membrane composition of 31% PVC, 7% L, 2% NaTPB, and 60% dioctyl phthalate (DOP) as the plasticizer. The designed sensor showed a wide linearity over the concentration range of 1×10-8-1×10-3 mol L-1 with the slope of 60.2±0.3 mV decade-1, and the limit of detection (LOD) of 7.5×10-9 mol L-1. The selectivity of the designed sensor was investigated by matched potential method and no serious interference was observed. The response time and life span of the electrode were 5s and 16 weeks, respectively. The potential response of the electrode was independent of solution pH in the pH range of 3.0-12.0. The influence of the presence of organic solvents on the potential response of the electrode was also scrutinized, and the results showed that the designed sensor keeps its Nernstian behavior in solutions with 20% non-aqueous content. At the end, the electrode was successfully applied to determine lithium carbonate in tablet, urine and serum samples with the recovery% values of 96.0 to 106.33 and RSD% 1.99-4.45.

The paper describes a scientific study involving the use of an over-oxidized p-aminophenol sensor for the quantification of sunset yellow in the presence of tartrazine. The study utilized the electropolymerization method on a glassy carbon electrode and employed the Box-Benken method to optimize parameters such as pH, step voltage, number of electropolymerization cycles, and precipitation potential. The study assessed the electrode's selectivity towards various ionic species and found no significant interference. It determined a linear range between 0.25 and 300.0 µ mol L-1 for sunset yellow, with a detection limit of 0.09 µ mol L-1. The electrode modified with PAP-OX underwent assessments of repeatability and reproducibility, yielding relative standard deviation (RSD) values of 1.14% and 4.09%, respectively. The primary objective of the research was to quantify the concentration of Sunset Yellow in different food samples, including ice cream, fruit juice, powder jelly, Smarties, and chocolate, while considering the presence of tartrazine. Overall, the study focused on developing a sensor for the quantification of sunset yellow in food and drink samples, with a particular emphasis on optimizing the sensor's performance and assessing its reliability for practical applications.

In this study, 3-Picrylamino-1,2,4-triazole interaction with carbon nanocone dots was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed 3-Picrylamino-1,2,4-triazole adsorption on the surface of carbon nanocone is exothermic, spontaneous and experimentally feasible. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the 3-Picrylamino-1,2,4-triazole adsorption on the surface of carbon nanocone demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and carbon nanocone can be used for construction of new electrochemical sensor in order to 3-Picrylamino-1,2,4-triazole detection and quantitation. In addition, this phenomenon showed 3-Picrylamino-1,2,4-triazole complexes with carbon nanocone can be a more powerful energetic substance than the pure 3-Picrylamino-1,2,4-triazole molecule without the nanostructure.

This study investigated the potential of pristine and Al-doped BN nanoclusters (B12N12, AlB11N12) as adsorbents and sensing materials for the removal and detection of Chloral hydrate (CH) using density functional theory computations. The calculated values of adsorption energies, ΔGad, ΔHad, and Kth revealed that CH interaction with B12N12 is experimentally impossible, endothermic, and non-spontaneous. However, the CH adsorption on the AlB11N12 is exothermic, spontaneous, and experimentally feasible. The influence of solvent was also considered, and the results indicated that the presence of water does not significantly affect the interactions. Furthermore, the Natural Bond Orbital (NBO) computations showed that no chemical bond has formed between the adsorbate and adsorbent, indicating that the interactions between CH and both nanoclusters are due to physisorption. Moreover, frontier molecular orbital calculations indicated that while the bandgap of B12N12 remains largely unchanged during the CH adsorption process, the bandgap of AlB11N12 increases by 132.693% from 4.270 eV to 9.936 eV. In conclusion, the theoretical findings suggest that the Al-doped nanocluster, AlB11N12, has the potential to be an excellent adsorbent and sensor for the removal and detection of Chloral hydrate. This study provides valuable insights into the use of nanoclusters in environmental and analytical applications, highlighting the potential for developing efficient materials for CH removal and detection. Further experimental validation of these theoretical findings could pave the way for the practical application of Al-doped boron nitride nanoclusters in addressing environmental and analytical challenges associated with Chloral hydrate.

A recent study conducted using density functional theory computations has shed light on the potential use of B12N12 and Al12N12 nanoclusters as adsorbents and sensing materials for the removal and electrochemical detection of norfloxacin (NFX). The results of the study indicated that both B12N12 and Al12N12 nanoclusters are feasible options for the removal of NFX, with B12N12 being more suitable as an adsorbent and Al12N12 being a better option as a sensing material for electrochemical detection. The thermodynamic parameters of the study showed that NFX adsorption on B12N12 is a spontaneous, exothermic, and one-sided process, while its interaction with Al12N12 is thermodynamically possible, two-sided, and equilibrium. The calculated frontier molecular orbital (FMO) analysis also revealed that both nanoclusters experienced a decrease in bandgap, with Al12N12 experiencing a sharper decline, indicating its suitability as a sensing material. Furthermore, the study found that NFX adsorption on the surface of both nanoadsorbents is more favorable at lower temperatures. This finding provides valuable insights into the potential use of these nanoclusters in NFX removal and electrochemical detection.

In this study, the performance of fullerene (C20) as an adsorbent and sensor for the removal and detection of cefalexin was scrutinized by density functional theory computations. The negative values of adsorption energies showed cefalexin interaction with the nanostructure is experimentally possible. The negative values of enthalpy changes and Gibbs free energy variations demonstrated cefalexin adsorption on the surfaces of the adsorbent is exothermic and spontaneous. The values of thermodynamic constants indicated cefalexin interaction with C20 is reversible, equilibrium and two-sided. The NBO results showed cefalexin adsorption on the pristine fullerene is a physisorption because of non-formation of chemical bonds. The influence of temperature on the adsorption process was inspected and the obtained results showed cefalexin interaction with the nanostructure is more favorable at lower temperatures. The computed DOS spectrums showed the bandgap of C20 experienced a +296.9% decline from 1.950 (eV) to 7.750 (eV). Hence, this nanostructure can be employed as a sensing material for the development of new electrochemical sensors for the detection of cefalexin.

In this study, lomustine interaction with graphene quantum dots was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed lomustine adsorption on the surface of graphene quantum dots is exothermic, spontaneous and experimentally feasible. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the lomustine adsorption on the surface of graphene quantum dots demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and graphene quantum dots can be used for construction of new electrochemical sensor in order to lomustine detection and quantitation. In addition, this phenomenon showed lomustine complexes with graphene quantum dots have better reactivity and bioavailability than the pure drug molecule without nanostructure.

In this study, Melphalan interaction with graphene quantum dots was evaluated by infra red (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed melphalan adsorption on the surface of graphene quantum dots is exothermic, spontaneous and experimentally feasible. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the melphalan adsorption on the surface of graphene quantum dots demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and graphene quantum dots can be used for the construction of new electrochemical sensor in order to melphalan detection and quantitation. The remarkable decrease in bandgap after the melphalan adsorption on the surface of graphene quantum dots demonstrated that the electrochemical conductivity and electrocatalytic properties increased after adsorbate interaction with the adsorbent and graphene quantum dots can be used for the construction of new electrochemical sensor in order to melphalan detection and quantitation.

In this research, an ultrasound-assisted surfactant emulsification microextraction technique was established as a facile, practicable and eco-friendly method for preconcentration of carmoisine (CMS) before its spectrophotometric measurement. Zephiramine and CCl4 were selected as the emulsifier and organic extractant solvent respectively. Box–Behnken design was employed for the optimization of various influencing factors in the extraction process. Under the optimized conditions, the preconcentration and enrichment factors were 666 and 630 respectively.. The limit of detection (LOD) of the designed analytical that was calculated as three times the signal-to-noise ratio (S/N) was 0.15 ng. mL-1. The limit of quantification (LOQ) was 0.47 ng. mL-1 and the working dynamic range was 0.5-80 ng. mL-1 with the correlation coefficient of 0.9995. At the end, the applicability of the designed extraction technique for the quantitation of CMS in four real specimes was also inspected and all of the calculated recovery values were between 97.5-104.2% showed the designed technique can be employed for CMS measurement in real specimens.  .

In this research, a coated graphite electrode based on quetiapine as a neutral ion carrier was constructed for determination of Mg2+. The designed sensor demonstrates an ideal Nernstian slope (30.2 mV. Decade-1) over a wide concentration range (1×10-7- 1×10-2 M). The detection limit of the proposed sensor was 8×10-8 Mol L-1. The selectivity of the sensor was evaluated over 24 different cations by matched potential method and no serious interference was observed from them. The designed electrode could also be used in partially non aqueous mediums up to the presence of 20% of organic solvents without any tangible change in Nernstian slope and linearity domain. The response time and life span of the proposed electrode were 5s and 3 months respectively. The potential response of the sensor was independent from pH in the pH range of 3.0-8.0. At the end, the applicability of the designed sensor as an indicator electrode in potentiometric titration of Mg2+ with EDTA and determination of magnesium in some pharmaceutical products as real samples was also evaluated.

Cadmium is a potential environmental contaminant that causes adverse effects on the environment and the health of living organisms. Therefore, designing a simple and economic technique for its determination is very important. In this respect, a potentiometric sensor based on nefazodone as the ionophore and [BMIM]PF6 as the ionic additive were developed for the determination of ultra-trace amounts of cadmium (II),.

In this study, a new membrane ion selective electrode was constructed with a composition entailed of 10% nefazodone, 2% [BMIM]PF6, 30% PVC and 58% dioctyl phthalate (DOP).The created potential discrepancy between the membrane and reference electrodes was used as a signal which demonstrates a direct relationship with the logarithmic concentration of cadmium (II) for  its determination.

The constructed sensor showed an appropriate Nernstian slope (30.5 mV. Decade-1) in a wide concentration range (1×10-9 - 8×10-2 M) with the detection limit of 6×10-9 M. The electrode potential was pH-independent in the range of 3.5-8.0. The response time and lifetime of the electrode obtained 5 s and 15 weeks, respectively.

The constructed sensor independent of sample preparation was employed successively for the measurement of low concentrations of cadmium (II) in the environmental samples .Moreover,  the obtained findings were in a good agreement with the results of flame atomic absorption spectroscopy. Therefore, the designed electrode established pinpoint accuracy and it can be used for the determination of cadmium (II) in aqueous samples.

This study aims to develop a promising electrochemical sensor based on polymer film overoxidation following the electrochemical polymerization of p-aminophenol on a bare glassy carbon electrode (GCE) surface for the voltammetric determination of sumatriptan succinate (SUM). Cyclic voltammetry (CV), Fourier-transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), and square wave voltammetry (SWV) were employed to characterize the electroanalytical performance and morphology of the modified electrode. The results indicated a significant improvement in electrode sensitivity to SUM after electrochemical polymerization and overoxidation of poly(p-aminophenol). We also investigated the effect of all effective instrumental and experimental parameters on sensor response. Under the optimum conditions (accumulation for 60 s at 0.055V and pH= 2.0) the electrode SWV response to SUM within the range 1.0-100.0 μmol L-1 with a limit of detection (LOD) of 0.294 μmol L-1 was linear under optimized conditions. We also attempted to evaluate the designed sensor selectivity to different interfering species, suggesting no significant interference. The designed sensor was also used to determine SUM in pharmaceutical preparations and human serum samples with minimal matrix effects, admissible recoveries (99-106), and satisfactory repeatability (1.2-5.1 %RSD). The proposed sensor exhibited admissible repeatability, reproducibility, and stability.

This paper investigates the interaction of carbon nanotube with Trinitroanisole by density functional theory. For this purpose, the structures of Trinitroanisole, carbon nanotube and their derived products at two different configurations were optimized geometrically. Then, IR and frontier molecular orbital computations were implemented on them. The calculated thermodynamic parameters including Gibbs free energy changes (∆Gad), adsorption enthalpy variations (ΔHad) and thermodynamic equilibrium constants (Kth) demonstrated that adsorption of Trinitroanisole is exothermic, spontaneous and irreversible. The effect of doping carbon nanotube with tin was also checked out and the findings indicated that by supplanting carbon with tin, the adsorption process remain exothermic, spontaneous and experimentally feasible. The influence of temperature was also evaluated and the results revealed that 298 K is the optimum temperature for the desired process. The obtained specific heat capacity values proved that by interaction of carbon nanotube with the studied explosive, the heat sensitivity has declined significantly. And this abate has become more intensified by doping carbon nanotube with tin. The structural feature such as density values and N-O and C-NO2 bond lengths substantiated that the detonation pressure, explosive velocity and destructive power of the energetic materials have defused drastically after the adsorbing on the surface of carbon nanotube. The orbital molecular findings indicated that Trinitroanisole have become less reactive, conductive and electrophile after the interaction with nanostructure and this nanostructure can be used for developing novel electrochemical sensors for detection of Trinitroanisole.

Silver is a toxic heavy metal that is used in various industries and has adverse effects on both human health and the environment. In this respect its determination with sensitive and economic analytical methods is of great importance.

In this research, a novel ion selective electrode based on perphenazine as an ionophore was developed for determination of Ag+. The optimum composition that showed the highest sensitivity was constructed by mixing 9% ionophore, 2% NaTPB as ionic additive, 59% DOP as the plasticizer and 30% PVC.

The designed sensor showed a linear response over the concentration range of 1×10-6-1×10-2 M with the slope of 60.3 mV/Decade. The detection limit of the electrode was obtained 9×10-7 M. The response time and lifetime of the proposed sensor were 5 seconds and 10 weeks, respectively. The selectivity of electrode was evaluated by matched potential method and no serious interference was observed.

In the end, the sensor applicability in determination of Ag+ in three waste water specimens as real samples was evaluated and the good agreement between the results of sensor and the results of flame atomic absorption spectroscopy showed the designed electrode has enough accuracy and it can be used for determination of Ag (I) in the aqueous environmental samples. In conclusion, finally the performance of the prepared sensor in determining the amount of silver ions in three effluent samples was evaluated as the real samples. The results were in good agreement with those obtained by flame atomic absorption method which indicates that the designed sensor can be successfully employed in the accurate determination of silver (I) in environmental aqueous samples.

In this study, trinitrotoluene (TNT) adsorption on the surface of the boron nitride nanocone was investigated using the infra-red (IR), natural bond orbital (NBO), and frontier molecular orbital (FMO) computations. The calculated negative adsorption energies, Gibbs free energy changes (ΔGad) and great thermodynamic constants (Kth) showed that the TNT adsorption was spontaneous, irreversible, and experimentally possible. The effect of temperature on the thermodynamic parameters was also studied and the findings indicated that, at 298.15 K the TNT adsorption process had the highest efficiency. The values of the enthalpy changes (ΔHad) and specific heat capacity (CV) revealed that, BN nanocone can reduce the heat sensitivity of the TNT and this nanostructure can be used for making new thermal sensors for detecting the TNT. The NBO results revealed that, TNT interaction with BN nanocone was a chemisorption as monovalent chemical bonds with Sp 3 hybridization were formed between TNT and the adsorbent in all of the evaluated configurations. The computed DOS spectrums showed that, the BN nanocone was an ideal recognition element for developing novel TNT electrochemical sensors as the bandgap experienced a sharp increase in all of the studied configuration when TNT was adsorbed on the surface of the nanostructure. The frontiers molecular orbital parameters including the energies of HOMO and LUMO orbitals, electrophilicity, chemical hardness, chemical potential and maximum transferred charge was also evaluated and the results demonstrated that, the TNT reactivity and softness improved when it was adsorbed on the BN nanocone. All of the computations were conducted using the density functional theory method in the B3LYP/6-31 G(d) level of theory.

In this research, the influence of doping graphene with silicon on the adsorption of Cd2+ was investigated using the infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The thermodynamic parameters including Gibbs free energy changes (ΔGad), enthalpy variations (ΔHad) and thermodynamic constant (Kth) revealed that, the Si impurity made the cadmium adsorption more spontaneous, exothermic, irreversible, and experimentally feasible. The effect of temperature and geometrical situation of silicon impurities at three ortho, meta and para conditions were also evaluated. The results indicated that, the adsorption efficiency was higher at room temperature and doping graphene with silicon at the ortho position. The NBO results demonstrated that, the cadmium interaction with both pristine and Si-doped graphenes was chemisorption, which was due to formation of the covalent bonds with Sp 3 hybridization in all of the evaluated configurations. The applicability of the pristine and Si-doped graphenes as an electrochemical sensing material for detection of the cadmium was also assessed by the FMO parameters including, bandgap, electrophilicity, and maximum transferred charge capacity. The ortho silicon doped graphene was found to be the best recognition element for the Cd(II) as the bandgap experienced the sharpest increase from 1.82 eV to 7.74 eV in the case of this adsorbent.

In this research, the performance of single-walled carbon nanotube (SWCN) as a sensor and nanocarrier for procarbazine (PC) was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations. All of the computations were done using the density functional theory method in the B3LYP/6-31G (d) level of theory The calculated negative values of adsorption energy, enthalpy changes, Gibbs free energy changes showed the PC interaction with SWCN is exothermic, spontaneous and experimentally possible. The increasing of specific heat capacity (CV) of SWCN after adsorption of PC showed the thermal conductivity improved during the interaction process and this nanostructure is an excellent sensing material for the detection of PC. The NBO results demonstrate in all of the evaluated conformers a chemical bond with SP3 hybridization is formed between the medicine and SWCN. The great values of thermodynamic constants showed the adsorption process is irreversible and SWCN is not a suitable nanocarrier for delivery of PC. The density of states (DOS) spectrums showed the bandgap of SWCN decreased sharply after the adsorption of PC and this nanomaterial can be used as a sensor for electrochemical detection of PC.

Reactive black 5 is a toxic dye that has adverse effects on the environmental ecosystems and the health of human beings. Therefore, its removal is very important. Among the reported methods adsorption gathered a huge attention in the recent years because of its simplicity and low-cost. In this review paper, removal of reactive black 5 by adsorption method from waste waters was evaluated and all of the achievements from the past to the present were discussed in detail. The influence of important operational parameters on the adsorption efficiency of reactive black 5 such as pH, temperature, adsorbent dosage and initial dye concentration was investigated. In addition, the reported adsorbents for reactive black 5 were divided into different groups on the basis of their nature (like nanostructures, natural materials, by products and chitosan based adsorbents) and their important characteristics, including adsorption capacity, removal percentage, initial dye concentration, repeatability, the synthesis cost and optimized experimental parameters are compared with each other in detail. Moreover, important conclusions have been made from the surveyed literature and some suggestions are proposed for the future works.

In this study, Tetryl interaction with single walled carbon nanotube was evaluated by density functional theory. For this purpose, the structures of the investigated compounds were optimized geometrically. Then, IR, frontier molecular orbital FMO and Natural bond orbital NBO computations were performed on them. The obtained results such as thermodynamic parameters like adsorption enthalpy changes ΔHad, Gibbs free energy variations ΔGad, thermodynamic equilibrium constant Kth revealed that tetryl interaction with carbon nanotube is exothermic, spontaneous and non-equilibrium. The effect of temperature on the adsorption process was also checked out and the results indicated the efficiency of adsorption process has increased by decreasing the temperature. The values of specific heat capacity CV substantiated that the heat sensitivity of tetryl has declined after its interaction with carbon nanotube. The results of frontier molecular orbital parameters showed the applicability of carbon nanotube for construction of new electrochemical sensors for detection of tetryl because the bandgap increased sharply when tetryl was adsorbed on the surface of carbon nanotube therefore, the resulting decline in the electrical conductivity can be used as a signal for detection of tetryl.

In this research study, computational simulation was used to study the adsorption of tetryl on the surface of graphene. For this purpose, the structures of graphene, tetryl and their complexes were optimized geometrically. Then, IR and Frontier molecular orbital calculations were implemented at 298-398 K at the intervals of 10°. The obtained thermodynamic parameters including, Gibbs free energy (ΔGad), adsorption enthalpy alterations (ΔHad), and thermodynamic equilibrium constants (Kth) revealed the adsorption of tetryl is exothermic, spontaneous, non-equilibrium, and experimentally feasible at the both evaluated configurations. The influence of temperature on the thermodynamic factors of the desired process was also evaluated and the results indicated that the 298.15 K was the best temperature for the graphene interaction with tetryl. The calculated specific heat capacity (CV) values revealed that the sensitivity of the produced graphene-tetryl complexes to the heat and shock have declined significantly. The increased nitrogen-oxygen bond lengths after the adsorption of tetryl to the surface of graphene exhibited that the explosive and destructive power of tetryl-graphene derivatives was higher than that of the pure tetryl. Some HOMO-LUMO related parameters such as energy gap, electrophilicity, chemical hardness, maximum transferred charge index (ΔNmax), and chemical potential were also calculated and discussed in details.

In this research study, the detection and removal of nalidixic acid by boron nitride nanocluster (B12N12) were investigated using the DFT, infra-red (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The calculated negative values of adsorption energy, Gibbs free energy changes, and great amounts of thermodynamic equilibrium constants demonstrated nalidixic acid adsorption on the surface of B12N12 was spontaneous, irreversible and experimentally feasible. The values of adsorption enthalpy changes and specific heat capacity (CV) revealed that, the interaction of the adsorbate and adsorbent was exothermic and B12N12 was an ideal nanostructure for the construction of new thermal sensors for detection of nalidixic acid. The influence of temperature on the thermodynamic parameters was also investigated and the results demonstrated that, the adsorption process was more favorable at room temperature. The NBO results indicated in all of the studied configurations covalent bonds were formed between nalidixic acid and B12N12 and their interaction was chemisorption. The density of states (DOS) spectrums showed that, the bandgap of boron nitride nanocage after the adsorption of nalidixic acid decreased from 14.864 (eV) to 7.314 (eV), indicating that the electrical conductivity of B12N12 improved significantly in the adsorption process and B12N12 is an appropriate sensing material for developing novel electrochemical sensor to nalidixic acid determination. The important structural parameters including chemical hardness, chemical potential, dipole moment, electrophilicity and maximum charge capacity were also computed and discussed in detail.

In this research, the performance of boron nitride nanocone for the detection and removal of ampicillin was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations. The calculated values of adsorption energy showed the interaction of ampicillin with BN nanocone is experimentally possible. The calculated values of Gibbs free energy and thermodynamic equilibrium constant showed the adsorption process is spontaneous and irreversible. The calculated values of enthalpy changes and specific heat capacity showed ampicillin adsorption is exothermic and BN nanocone can be used for the construction of a new thermal sensor for the detection of ampicillin. The effect of temperature on the thermodynamic parameters was also evaluated and the results indicated ampicillin adsorption is more favorable in room temperature. The NBO results demonstrated in both of the studied configurations a monovalent chemical bond is formed between the nanostructure and the adsorbate and the interaction process is chemisorption. The DOS spectrums showed the bandgap of BN nanocone increased from 1.888 (eV) to 7.030 (eV) which proved this nanomaterial is an appropriate electrochemical sensing material for detection of ampicillin. Some important structural parameters such as dipole moment, electrophilicity, maximum charge capacity, chemical hardness and chemical potential were also calculated and discussed in detail.

In this research, the performance of the carbon nanocone as an adsorbent and a sensing material for the removal and detection of trinitrotoluene (TNT) was investigated using the density functional theory. The atomic structures of TNT and its complexes with carbon nanocone were optimized geometrically. Infra-red (IR) and frontier molecular orbital computations were employed to evaluate the interaction of TNT with the carbon nanocone. The obtained negative values of adsorption energies, Gibbs free energy changes, adsorption enthalpy variations and great values of thermodynamic equilibrium constants revealed that the interaction of the TNT with carbon nanocone was exothermic, spontaneous and experimentally feasible. The effect of the nitrogen doping and temperature on the adsorption process was also evaluated and the results indicated that TNT interaction with N-doped carbon nanocone was stronger than that of pristine one. In addition, 298 K was the optimum temperature for the adsorption process. The specific heat capacity values revealed that the heat sensitivity was declined tangibly after the TNT adsorption on the surface of carbon nanocone. Besides, the frontier molecular orbital parameters such as bandgap, electrophilicity, maximum transferred charge proved that the carbon nanocone could be utilized as an excellent sensing material for the construction of new electrochemical sensors for TNT determination. Some structural and energetic features were also discussed in details.

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 phase. The obtained enthalpy changes (ΔHad), Gibbs free energy variations (ΔGad) and thermodynamic equilibrium constants (Kth) indicated that quetiapine interaction with boron nitride nanocage is exothermic, spontaneous, irreversible and experimentally feasible. The bond lengths between the adsorbent and the adsorbate and adsorption energy values showed quetiapine interaction with B12N12 is a chemisorption. The temperature was also optimized and the findings revealed 298.15 K is the best temperature for quetiapine adsorption on the B12N12 surface. The DOS spectrums showed B12N12 is an appropriate electroactive recognition for fabrication of new quetiapine electrochemical sensors. The specific heat capacity values (CV) proved the thermal conductivity of quetiapine has improved after its interaction with the nanostructure. Some structural parameters including energy gap, chemical hardness, chemical potential, electrophilicity, maximum transferred charge, zero-point energy and dipole moment were also calculated and discussed in details.