Rezvan Rahimi - Academia.edu (original) (raw)

Papers by Rezvan Rahimi

Journal of Molecular Modeling, May 28, 2020

In this research, borazine-doped nanographene (BNG) decorated with halides as the anode material ... more In this research, borazine-doped nanographene (BNG) decorated with halides as the anode material for Li-ion batteries (LIBs) has been investigated by means of first-principles calculations. The calculated adsorption energies of Li + /BNG and Li/BNG complexes are − 47.9 kcal/mol and − 25.2 kcal/mol, respectively, that gives electrochemical cell voltage (V cell) of 0.99 V. To increase V cell , different halide anions such as F − , Cl − , and Br − are added to BNG. This strategy increases V cell from 0.99 V to 3.98, 1.54, and 1.62 V for BNG/F − , BNG/Cl − , and BNG/Br − complexes, respectively. The calculated V cell value of 3.98 V for BNG/F − is remarkable compared with previous reports in the literature. The results presented in this study may be useful for the widespread usage of BNG/F − as a promising anode material for LIBs.

New Journal of Chemistry, 2021

The calculated CO2 capture capacity of the desired B3O3 monolayer in the present study is high th... more The calculated CO2 capture capacity of the desired B3O3 monolayer in the present study is high that it can be recognized as an emerging material for efficient CO2 capture.

Chemical Physics Letters, Oct 1, 2022

New Journal of Chemistry, 2022

This work aims to introduce a superior nanocarrier for thioguanine (TG) anti-cancer drug delivery... more This work aims to introduce a superior nanocarrier for thioguanine (TG) anti-cancer drug delivery, drug release, and cancer therapy through computational chemistry.

New Journal of Chemistry, 2021

The adsorption of HCQ on BC3 nanosheets is stronger than that of CQ. The hydrogenated BC3 nanoshe... more The adsorption of HCQ on BC3 nanosheets is stronger than that of CQ. The hydrogenated BC3 nanosheet is a more prominent nanocarrier for the CQ and HCQ drugs than the bare BC3 monolayer.

New Journal of Chemistry

This work aims to introduce a superior nanocarrier for thioguanine (TG) anti-cancer drug delivery... more This work aims to introduce a superior nanocarrier for thioguanine (TG) anti-cancer drug delivery, drug release, and cancer therapy through computational chemistry.

New Journal of Chemistry, 2021

The adsorption of HCQ on BC3 nanosheets is stronger than that of CQ. The hydrogenated BC3 nanoshe... more The adsorption of HCQ on BC3 nanosheets is stronger than that of CQ. The hydrogenated BC3 nanosheet is a more prominent nanocarrier for the CQ and HCQ drugs than the bare BC3 monolayer.

New Journal of Chemistry, 2021

The calculated CO2 capture capacity of the desired B3O3 monolayer in the present study is high th... more The calculated CO2 capture capacity of the desired B3O3 monolayer in the present study is high that it can be recognized as an emerging material for efficient CO2 capture.

Journal of Molecular Modeling, 2020

In this research, borazine-doped nanographene (BNG) decorated with halides as the anode material ... more In this research, borazine-doped nanographene (BNG) decorated with halides as the anode material for Li-ion batteries (LIBs) has been investigated by means of first-principles calculations. The calculated adsorption energies of Li + /BNG and Li/BNG complexes are − 47.9 kcal/mol and − 25.2 kcal/mol, respectively, that gives electrochemical cell voltage (V cell) of 0.99 V. To increase V cell , different halide anions such as F − , Cl − , and Br − are added to BNG. This strategy increases V cell from 0.99 V to 3.98, 1.54, and 1.62 V for BNG/F − , BNG/Cl − , and BNG/Br − complexes, respectively. The calculated V cell value of 3.98 V for BNG/F − is remarkable compared with previous reports in the literature. The results presented in this study may be useful for the widespread usage of BNG/F − as a promising anode material for LIBs.

Structural Chemistry, 2019

In this work, dissociative adsorption of methanimine (CH 2 NH) on the surface of B 12 N 12 and Al... more In this work, dissociative adsorption of methanimine (CH 2 NH) on the surface of B 12 N 12 and Al 12 N 12 nanoclusters is studied at wB97XD/6-31G(d) computational level. The results indicate that the CH 2 NH molecule is adsorbed on the surface of studied nanocages with remarkable adsorption energies and noticeable charge transfer. The main reaction channel generated a HCN molecule and two hydrogen atoms on a cage. It is predicted that the Al 12 N 12 nanocage is the more suitable catalyst for the disintegration of CH 2 NH than B 12 N 12. The results of the present study may be useful for extensive usage of BN and AlN nanostructures as a catalyst for dissociation of imines.

Structural Chemistry, 2019

In this study, the nondissociative hydrazine (N 2 H 4) adsorption on the surface of Si 12 C 12 na... more In this study, the nondissociative hydrazine (N 2 H 4) adsorption on the surface of Si 12 C 12 nanoclusters have been investigated using density functional theory at wB97XD/6-31G(d) computational level. It is shown that Si 12 C 12 nanocage can hold up to five N 2 H 4 molecules with the maximum average adsorption energy per hydrazine molecule of − 46.11 kcal/mol. The calculated hydrazine uptake capacity of desired nanocage reached up to 25% which are lies in the desirable range for practical applications. The results show that adsorption of hydrazine monomers on Si 12 C 12 nanocage are more appropriate than adsorption of hydrazine dimers.

Physics Letters A, 2021

Abstract This work reports hydrogen storage properties of pristine B3CN4 monolayer using first-pr... more Abstract This work reports hydrogen storage properties of pristine B3CN4 monolayer using first-principles calculations. We predict that the pristine B3CN4 monolayer can be a promising candidate for H2 storage purpose which can adsorb up to six H2 molecules with a hydrogen storage capacity of 10.7 wt%. The hydrogen adsorption energies fall within a range of 0.214-0.474 eV, which is an ideal range for the hydrogen storage. Hydrogen desorption can occur at 275 K and P =1 atm from B3CN4(6H2) system. The interaction between H2 molecules and B3CN4 nanosheet is strong enough to show significant changes in the TDOS of B3CN4 nanosheet before and after hydrogen storage. With an increase in the number of adsorbed H2 molecules on B3CN4 nanosheet, there is an increase in hybridization between the two.

Colloid & Nanoscience Journal

The objectives of this DFT study are to consider the adsorption properties of the 4-[2-[4-(dimeth... more The objectives of this DFT study are to consider the adsorption properties of the 4-[2-[4-(dimethylamino) phenyl] diazenyl]-benzoic acid (p-methyl red) dye molecule on the pristine B3O3 semiconducting layer for potential application in dye-sensitized solar cells. Adsorption of dye molecules on different positions of the B3O3 nanosheet leads to the formation of the complexes with favorable adsorption energy in the range of-0.25 to-1.48 eV and the 50 to 57% percentage of change in band gap energy of the monolayer. The dye molecule is adsorbed in two forms on the B3O3 surface, the complexes of the trans-isomer with a more negative adsorption energy of-1.48 eV being more stable than-1.41 eV of the cis-isomer complexes. By the adsorption of dye molecules on the pristine B3O3 surface, the electronic properties of the surface change a lot, which in this work can be proved with the percentage of the changes in the gap energy of more than 50%. The present study results show that the studied substrate may be suitable for application in dyesensitized solar cells via pairing with a desired dye molecule.

Journal of Molecular Liquids, 2022

The present research provides a theoretical investigation on applying pristine B3O3 nanosheet for... more The present research provides a theoretical investigation on applying pristine B3O3 nanosheet for sensory properties toward the ethyl butyrate biomarker to identify COVID-19 via exhaling breathing of lung-related diseases. This research shows that this nanostructure is an excellent substrate for the sense of ethyl butyrate biomarker, with energy adsorption in the range of -2.421 to -15.243 kcal/mol and desired recovery time 12.7 ×10-3 s. In addition to detecting COVID-19 from the patient's breath, this nanosheet can also deliver a Baricitinib drug to the target tissue to treat COVID-19. The interaction between carriers and drug indicates that adsorptions of the drug over B3O3 nanosheet are energetically favorable with energy adsorption in the range -5.788 to -40.009 kcal/mol in the gas phase -4.035 to -17.272 kcal/mol in water media with a significant percentage of changes in the band gap of the desired monolayer in considered systems. It is shown that Baricitinib can be released from the chosen carriers while apprising a weak external electric field of 0.001 and 0.002 eVÅ-1 e-1 in the opposite of y-direction. The drug/B3O3 complex reaction toward the external electric field is promising for developing efficient targeting drug delivery.

Surfaces and Interfaces, 2022

Journal of Molecular Modeling, 2021

The remarkable properties of pristine B3O3 nanosheet as a nanocarrier for adsorption and desorpti... more The remarkable properties of pristine B3O3 nanosheet as a nanocarrier for adsorption and desorption of TEPA anticancer drug for designing potential drug delivery platform were investigated using periodic DFT calculations. We studied the adsorption energy of all stable complexes formed between the drug molecule and B3O3 in gas and aqueous phases along with electronic structure analysis of complexes. Different adsorption configurations were studied for drug/B3O3 complexes, including the interaction of the C atom of the triangular ring, O atom in the TEPA drug with the B atom in B3O3, and indirect drug interaction the middle of the R1 ring cavity of the B3O3 nanosheet. The take-up of TEPA prompts a substantial change of 68.13% in the band gap (Eg) of the B3O3 nanosheet in the most stable complex. The present study results affirmed the application of B3O3 nanosheet as a potential vehicle for TEPA drugs in the treatment of cancerous tissues.

Sensors and Actuators A: Physical, 2021

Abstract In this study, the performance of a two-dimensional Al2C monolayer as an adsorptive medi... more Abstract In this study, the performance of a two-dimensional Al2C monolayer as an adsorptive medium and material sensor for four harmful pnictogen hydride gas molecules viz. NH3, PH3, AsH3, and SbH3 were researched by utilizing first-principles computations. The adsorption energy of the considered pnictogen hydrides is in the range of −0.43 to −1.19 eV. Adsorption of ammonia on the surface of the Al2C monolayer was the strongest among the studied gases. The high adsorption energy of the studied gas molecules on the Al2C sheet may encourage more toxic pnictogen hydride gas molecules to the adsorbed on the material, thereby expanding the affectability. Given the HSE06 computations, the take-up of gases prompts a substantial change in the energy-gap (Eg) of the desired monolayer, which is more noteworthy for the phosphine than other examined gases. AIMD calculations for pristine Al2C monolayer and the corresponding complexes with NH3 and PH3 moieties at 400 K confirm the thermal stability of the studied systems.

Journal of Molecular Modeling, May 28, 2020

In this research, borazine-doped nanographene (BNG) decorated with halides as the anode material ... more In this research, borazine-doped nanographene (BNG) decorated with halides as the anode material for Li-ion batteries (LIBs) has been investigated by means of first-principles calculations. The calculated adsorption energies of Li + /BNG and Li/BNG complexes are − 47.9 kcal/mol and − 25.2 kcal/mol, respectively, that gives electrochemical cell voltage (V cell) of 0.99 V. To increase V cell , different halide anions such as F − , Cl − , and Br − are added to BNG. This strategy increases V cell from 0.99 V to 3.98, 1.54, and 1.62 V for BNG/F − , BNG/Cl − , and BNG/Br − complexes, respectively. The calculated V cell value of 3.98 V for BNG/F − is remarkable compared with previous reports in the literature. The results presented in this study may be useful for the widespread usage of BNG/F − as a promising anode material for LIBs.

New Journal of Chemistry, 2021

The calculated CO2 capture capacity of the desired B3O3 monolayer in the present study is high th... more The calculated CO2 capture capacity of the desired B3O3 monolayer in the present study is high that it can be recognized as an emerging material for efficient CO2 capture.

Chemical Physics Letters, Oct 1, 2022

New Journal of Chemistry, 2022

This work aims to introduce a superior nanocarrier for thioguanine (TG) anti-cancer drug delivery... more This work aims to introduce a superior nanocarrier for thioguanine (TG) anti-cancer drug delivery, drug release, and cancer therapy through computational chemistry.

New Journal of Chemistry, 2021

The adsorption of HCQ on BC3 nanosheets is stronger than that of CQ. The hydrogenated BC3 nanoshe... more The adsorption of HCQ on BC3 nanosheets is stronger than that of CQ. The hydrogenated BC3 nanosheet is a more prominent nanocarrier for the CQ and HCQ drugs than the bare BC3 monolayer.

New Journal of Chemistry

This work aims to introduce a superior nanocarrier for thioguanine (TG) anti-cancer drug delivery... more This work aims to introduce a superior nanocarrier for thioguanine (TG) anti-cancer drug delivery, drug release, and cancer therapy through computational chemistry.

New Journal of Chemistry, 2021

The adsorption of HCQ on BC3 nanosheets is stronger than that of CQ. The hydrogenated BC3 nanoshe... more The adsorption of HCQ on BC3 nanosheets is stronger than that of CQ. The hydrogenated BC3 nanosheet is a more prominent nanocarrier for the CQ and HCQ drugs than the bare BC3 monolayer.

New Journal of Chemistry, 2021

The calculated CO2 capture capacity of the desired B3O3 monolayer in the present study is high th... more The calculated CO2 capture capacity of the desired B3O3 monolayer in the present study is high that it can be recognized as an emerging material for efficient CO2 capture.

Journal of Molecular Modeling, 2020

In this research, borazine-doped nanographene (BNG) decorated with halides as the anode material ... more In this research, borazine-doped nanographene (BNG) decorated with halides as the anode material for Li-ion batteries (LIBs) has been investigated by means of first-principles calculations. The calculated adsorption energies of Li + /BNG and Li/BNG complexes are − 47.9 kcal/mol and − 25.2 kcal/mol, respectively, that gives electrochemical cell voltage (V cell) of 0.99 V. To increase V cell , different halide anions such as F − , Cl − , and Br − are added to BNG. This strategy increases V cell from 0.99 V to 3.98, 1.54, and 1.62 V for BNG/F − , BNG/Cl − , and BNG/Br − complexes, respectively. The calculated V cell value of 3.98 V for BNG/F − is remarkable compared with previous reports in the literature. The results presented in this study may be useful for the widespread usage of BNG/F − as a promising anode material for LIBs.

Structural Chemistry, 2019

In this work, dissociative adsorption of methanimine (CH 2 NH) on the surface of B 12 N 12 and Al... more In this work, dissociative adsorption of methanimine (CH 2 NH) on the surface of B 12 N 12 and Al 12 N 12 nanoclusters is studied at wB97XD/6-31G(d) computational level. The results indicate that the CH 2 NH molecule is adsorbed on the surface of studied nanocages with remarkable adsorption energies and noticeable charge transfer. The main reaction channel generated a HCN molecule and two hydrogen atoms on a cage. It is predicted that the Al 12 N 12 nanocage is the more suitable catalyst for the disintegration of CH 2 NH than B 12 N 12. The results of the present study may be useful for extensive usage of BN and AlN nanostructures as a catalyst for dissociation of imines.

Structural Chemistry, 2019

In this study, the nondissociative hydrazine (N 2 H 4) adsorption on the surface of Si 12 C 12 na... more In this study, the nondissociative hydrazine (N 2 H 4) adsorption on the surface of Si 12 C 12 nanoclusters have been investigated using density functional theory at wB97XD/6-31G(d) computational level. It is shown that Si 12 C 12 nanocage can hold up to five N 2 H 4 molecules with the maximum average adsorption energy per hydrazine molecule of − 46.11 kcal/mol. The calculated hydrazine uptake capacity of desired nanocage reached up to 25% which are lies in the desirable range for practical applications. The results show that adsorption of hydrazine monomers on Si 12 C 12 nanocage are more appropriate than adsorption of hydrazine dimers.

Physics Letters A, 2021

Abstract This work reports hydrogen storage properties of pristine B3CN4 monolayer using first-pr... more Abstract This work reports hydrogen storage properties of pristine B3CN4 monolayer using first-principles calculations. We predict that the pristine B3CN4 monolayer can be a promising candidate for H2 storage purpose which can adsorb up to six H2 molecules with a hydrogen storage capacity of 10.7 wt%. The hydrogen adsorption energies fall within a range of 0.214-0.474 eV, which is an ideal range for the hydrogen storage. Hydrogen desorption can occur at 275 K and P =1 atm from B3CN4(6H2) system. The interaction between H2 molecules and B3CN4 nanosheet is strong enough to show significant changes in the TDOS of B3CN4 nanosheet before and after hydrogen storage. With an increase in the number of adsorbed H2 molecules on B3CN4 nanosheet, there is an increase in hybridization between the two.

Colloid & Nanoscience Journal

The objectives of this DFT study are to consider the adsorption properties of the 4-[2-[4-(dimeth... more The objectives of this DFT study are to consider the adsorption properties of the 4-[2-[4-(dimethylamino) phenyl] diazenyl]-benzoic acid (p-methyl red) dye molecule on the pristine B3O3 semiconducting layer for potential application in dye-sensitized solar cells. Adsorption of dye molecules on different positions of the B3O3 nanosheet leads to the formation of the complexes with favorable adsorption energy in the range of-0.25 to-1.48 eV and the 50 to 57% percentage of change in band gap energy of the monolayer. The dye molecule is adsorbed in two forms on the B3O3 surface, the complexes of the trans-isomer with a more negative adsorption energy of-1.48 eV being more stable than-1.41 eV of the cis-isomer complexes. By the adsorption of dye molecules on the pristine B3O3 surface, the electronic properties of the surface change a lot, which in this work can be proved with the percentage of the changes in the gap energy of more than 50%. The present study results show that the studied substrate may be suitable for application in dyesensitized solar cells via pairing with a desired dye molecule.

Journal of Molecular Liquids, 2022

The present research provides a theoretical investigation on applying pristine B3O3 nanosheet for... more The present research provides a theoretical investigation on applying pristine B3O3 nanosheet for sensory properties toward the ethyl butyrate biomarker to identify COVID-19 via exhaling breathing of lung-related diseases. This research shows that this nanostructure is an excellent substrate for the sense of ethyl butyrate biomarker, with energy adsorption in the range of -2.421 to -15.243 kcal/mol and desired recovery time 12.7 ×10-3 s. In addition to detecting COVID-19 from the patient's breath, this nanosheet can also deliver a Baricitinib drug to the target tissue to treat COVID-19. The interaction between carriers and drug indicates that adsorptions of the drug over B3O3 nanosheet are energetically favorable with energy adsorption in the range -5.788 to -40.009 kcal/mol in the gas phase -4.035 to -17.272 kcal/mol in water media with a significant percentage of changes in the band gap of the desired monolayer in considered systems. It is shown that Baricitinib can be released from the chosen carriers while apprising a weak external electric field of 0.001 and 0.002 eVÅ-1 e-1 in the opposite of y-direction. The drug/B3O3 complex reaction toward the external electric field is promising for developing efficient targeting drug delivery.

Surfaces and Interfaces, 2022

Journal of Molecular Modeling, 2021

The remarkable properties of pristine B3O3 nanosheet as a nanocarrier for adsorption and desorpti... more The remarkable properties of pristine B3O3 nanosheet as a nanocarrier for adsorption and desorption of TEPA anticancer drug for designing potential drug delivery platform were investigated using periodic DFT calculations. We studied the adsorption energy of all stable complexes formed between the drug molecule and B3O3 in gas and aqueous phases along with electronic structure analysis of complexes. Different adsorption configurations were studied for drug/B3O3 complexes, including the interaction of the C atom of the triangular ring, O atom in the TEPA drug with the B atom in B3O3, and indirect drug interaction the middle of the R1 ring cavity of the B3O3 nanosheet. The take-up of TEPA prompts a substantial change of 68.13% in the band gap (Eg) of the B3O3 nanosheet in the most stable complex. The present study results affirmed the application of B3O3 nanosheet as a potential vehicle for TEPA drugs in the treatment of cancerous tissues.

Sensors and Actuators A: Physical, 2021

Abstract In this study, the performance of a two-dimensional Al2C monolayer as an adsorptive medi... more Abstract In this study, the performance of a two-dimensional Al2C monolayer as an adsorptive medium and material sensor for four harmful pnictogen hydride gas molecules viz. NH3, PH3, AsH3, and SbH3 were researched by utilizing first-principles computations. The adsorption energy of the considered pnictogen hydrides is in the range of −0.43 to −1.19 eV. Adsorption of ammonia on the surface of the Al2C monolayer was the strongest among the studied gases. The high adsorption energy of the studied gas molecules on the Al2C sheet may encourage more toxic pnictogen hydride gas molecules to the adsorbed on the material, thereby expanding the affectability. Given the HSE06 computations, the take-up of gases prompts a substantial change in the energy-gap (Eg) of the desired monolayer, which is more noteworthy for the phosphine than other examined gases. AIMD calculations for pristine Al2C monolayer and the corresponding complexes with NH3 and PH3 moieties at 400 K confirm the thermal stability of the studied systems.