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Mohammad Reza Jalali Sarvestani

Bio: Mohammad Reza Jalali Sarvestani is an academic researcher from Islamic Azad University. The author has contributed to research in topics: Gibbs free energy & Adsorption. The author has an hindex of 7, co-authored 22 publications receiving 177 citations.

Papers
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DOI
01 Feb 2021
TL;DR: In this article, the performance of fullerene as a sensor and an adsorbent for picric acid was investigated and shown to be exothermic and spontaneously, while the sensitivity of the nanostructure of the material was evaluated.
Abstract: Picric acid is a nitrophenol environmental contaminant that has adverse effects on the environment and the health of humans. Therefore, its removal and detection are very important. In this respect, infra-red (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations were employed for estimating the performance of fullerene (C20) as a sensor and adsorbent for picric acid. The calculated values of adsorption energy, Gibbs free energy changes and enthalpy variations showed picric acid adsorption on the surface of fullerene is experimentally possible, exothermic and spontaneously. In the adsorption process, the specific heat capacity of fullerene increased from 152.495 to 361.224 J/Mol.K but its bandgap declined -39.039% from 7.145 (eV) to 4.356 (eV) that indicated the thermal and electrical conductivity of fullerene enhanced remarkably when picric acid was adsorbed on its surface and this nanostructure is a suitable sensing material for the construction of new thermal and electrochemical sensors. The influence of temperature was also checked out and the results showed picric acid interaction with C20 was more favorable in lower temperatures. The NBO computations showed picric acid interaction with fullerene was chemisorption. The FMO results showed the chemical hardness of picric declined after its interaction with fullerene and picric acid-C20 complexes were more reactive than pure picric acid. The electrophilicity and maximum transferred charge capacity indices demonstrated the tendency of picric acid towards electron decreased after it was adsorbed on the surface of fullerene and picric acid-fullerene complexes were less electrophile than pure picric acid. Other structural parameters were also discussed in detail.

44 citations

Journal ArticleDOI
TL;DR: In this paper, 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.
Abstract: 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.

30 citations

Journal Article
TL;DR: In this paper, the influence of fullerene junction on the chemical features of 16 different drugs including Captopril, Clonidine, Methyldopa, Naphazoline, Oxymetazoline and Tetrahydrozoline, Xylometazoline was investigated computationally.
Abstract: In this study, the influence of fullerene junction on the chemical features of 16 different drugs including Captopril, Clonidine, Methyldopa, Naphazoline, Oxymetazoline, Tetrahydrozoline, Xylometazoline, Tolazoline, Clemastine, Procyclidine, Tyramine, Nicotine, Dextroamphetamine, Fluoxetine, Metoprolol and Enalapril was investigated computationally. For this purpose, the mentioned drugs were placed on the fullerene firstly. Then single molecules of drugs and their fullerene derivatives were optimized geometrically. Afterwards, adsorption energies and also some chemical properties such as HOMO and LOMO energy levels, energy gap, chemical hardness, electrophilicity, maximum transmitted electron and dipole moment in the reactions were determined for each drug and their fullerene derivatives. In the next step, the results were presented as tables and charts, and the effect of fullerene on the chemical traits of the drugs was evaluated. The obtained results indicate that fullerene has a strong interaction with methyldopa, Dextroamphetamine, Tyramine, Tolazoline, Enalapril and Metoprolol drugs. And this nanostructure can be an electroactive sensing material or a prominent carrier for these drugs. All of the calculations were implemented by Density functional theory (DFT) in the level of B3LYP/6-31G (d).

25 citations

Journal ArticleDOI
01 Jan 2020
TL;DR: In this article, the adsorption of tetryl on the surface of boron nitride cage was evaluated by density functional theory and the results showed that the adsoreption process of both explosives is experimentally feasible, spontaneous, exothermic and non-equilibrium.
Abstract: In this study, the adsorption of tetryl on the surface of boron nitride cage was evaluated by density functional theory. For this purpose, the structures of tetryl, B12N12, and the tetryl-B12N12 complexes were geometrically optimized. Then, IR and frontier molecular orbital calculations were performed on them. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad) and thermodynamic equilibrium constants (Kth) revealed that the adsorption process of both explosives is experimentally feasible, spontaneous, exothermic and non-equilibrium. The specific heat capacity values (CV) showed that the heat sensitivity has been significantly reduced in the tetryl complexes with B12N12. The N-O and C-N bond lengths and the density values demonstrated that tetryl-derived products with boron nitride cage have higher explosive velocity and blasting pressure in comparison to the pure blasting materials without B12N12. The frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential and charge capacity were also studied and the results proved that boron nitride cage is an ideal electroactive sensing material in order to fabricate novel sensors for the determination of tetryl.

19 citations

DOI
01 Feb 2020
TL;DR: In this article, the detection of alprazolam by fullerene (C20) was studied by infra-red (IR), frontier molecular orbital (FMO) and natural bond orbital (NBO) computations.
Abstract: In this paper, the detection of alprazolam by fullerene (C20) was studied by infra-red (IR), frontier molecular orbital (FMO) and natural bond orbital (NBO) computations. All of the computations were done by density functional theory method in the B3LYP/6-31G (d) level of theory. The calculated adsorption energies, Gibbs free energy changes and thermodynamic constants showed alprazolam adsorption is experimentally possible, spontaneous and irreversible. The calculated values of enthalpy changes and specific heat capacity demonstrated AP interaction with fullerene is exothermic and C20 can be used as a recognition element for the construction of a new thermal sensor for detection of alprazolam. The DOS spectrums showed the bandgap of fullerene decreased from 7.190 eV to 4.460 eV (%-37.9) in the alprazolam adsorption process and this nanostructure is a good electroactive sensing material for development of novel electrochemical sensors for alprazolam determination. Some important structural parameters including chemical hardness, chemical potential, electrophilicity, maximum charge capacity and the dipole moment of alprazolam in the adsorption process was also investigated.

18 citations


Cited by
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Journal ArticleDOI
TL;DR: Congratulations to Dr. Baselt for the publication of his 10th edition and the expansion of his classic toxicology text to cover over 1,500 medications and chemicals.
Abstract: Congratulations to Dr. Baselt for the publication of his 10th edition and the expansion of his classic toxicology text to cover over 1,500 medications and chemicals. This enduring work provides a c...

429 citations

Journal ArticleDOI
TL;DR: A brief review reporting the recent advances on the carbon nanostructured materials-based sensors covering recently published works is presented in this article, where several works dealing with experimental and theoretical data are reviewed and discussed.
Abstract: A brief review reporting the recent advances on the carbon nanostructured materials-based sensors covering recently published works is presented. Several works dealing with experimental and theoretical data are reviewed and discussed. The main results for carbon nanotubes, nanodiamonds, fullerene, graphene, and hybrid carbon-nanostructured devices that show sensing properties in different fields were considered for the discussions. The goal of this paper was to highlight sensor mechanisms, and the best results reached up to now are creating bases for further applications.

73 citations

DOI
01 Feb 2021
TL;DR: In this article, the performance of fullerene as a sensor and an adsorbent for picric acid was investigated and shown to be exothermic and spontaneously, while the sensitivity of the nanostructure of the material was evaluated.
Abstract: Picric acid is a nitrophenol environmental contaminant that has adverse effects on the environment and the health of humans. Therefore, its removal and detection are very important. In this respect, infra-red (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations were employed for estimating the performance of fullerene (C20) as a sensor and adsorbent for picric acid. The calculated values of adsorption energy, Gibbs free energy changes and enthalpy variations showed picric acid adsorption on the surface of fullerene is experimentally possible, exothermic and spontaneously. In the adsorption process, the specific heat capacity of fullerene increased from 152.495 to 361.224 J/Mol.K but its bandgap declined -39.039% from 7.145 (eV) to 4.356 (eV) that indicated the thermal and electrical conductivity of fullerene enhanced remarkably when picric acid was adsorbed on its surface and this nanostructure is a suitable sensing material for the construction of new thermal and electrochemical sensors. The influence of temperature was also checked out and the results showed picric acid interaction with C20 was more favorable in lower temperatures. The NBO computations showed picric acid interaction with fullerene was chemisorption. The FMO results showed the chemical hardness of picric declined after its interaction with fullerene and picric acid-C20 complexes were more reactive than pure picric acid. The electrophilicity and maximum transferred charge capacity indices demonstrated the tendency of picric acid towards electron decreased after it was adsorbed on the surface of fullerene and picric acid-fullerene complexes were less electrophile than pure picric acid. Other structural parameters were also discussed in detail.

44 citations