Amin Esmaeili - Academia.edu (original) (raw)

Papers by Amin Esmaeili

International Journal of Nanomedicine, 2022

Introduction: Carbon nanotubes (CNTs) have been widely employed as biomolecule carriers, but ther... more Introduction: Carbon nanotubes (CNTs) have been widely employed as biomolecule carriers, but there is a need for further functionalization to broaden their therapeutic application in aqueous environments. A few reports have unraveled biomolecule-CNT interactions as a measure of response of the nanocarrier to drug-encapsulation dynamics. Methods: Herein, the dynamics of encapsulation of the antimicrobial peptide HA-FD-13 (accession code 2L24) into CNTs and hydroxylated CNTs (HCNTs) is discussed. Results: The van der Waals (vdW) interaction energy of CNT-peptide and HCNT-peptide complexes decreased, reaching −110.6 and −176.8 kcal.Mol −1 , respectively, once encapsulation of the peptide inside the CNTs had been completed within 15 ns. The free energy of the two systems decreased to −43.91 and −69.2 kcal.Mol −1 in the same order. Discussion: The peptide was encased in the HCNTs comparatively more rapidly, due to the presence of both electrostatic and vdW interactions between the peptide and HCNTs. However, the peptide remained encapsulated throughout the vdW interaction in both systems. The negative values of the free energy of the two systems showed that the encapsulation process had occurred spontaneously. Of note, the lower free energy in the HCNT system suggested more stable peptide encapsulation.

Polymers from Renewable Resources

Scientific Reports

The use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as ... more The use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The encapsulation process was modelled, considering an aqueous solution, by a molecular dynamics (MD) simulation under a canonical NVT ensemble. The interactions between the atoms of Isatin were obtained from the DREIDING force filed. The storage capacity of the capped SWCNT host was evaluated to quantify its capacity to host multiple Isatin molecules. Our results show that the Isatin can be readily trapped inside the volume cavity of the capped SWCNT and it remained stable, as featured by a reduction in the van der Waals forces between Isatin guest and the SWCNT ...

Journal of Molecular Modeling

Green Chemistry

Synthetic methods of QDs from low cost and natural resources.

Scientific Reports

In recent years, new developments in controlling greenhouse gas emissions have been implemented t... more In recent years, new developments in controlling greenhouse gas emissions have been implemented to address the global climate conservation concern. Indeed, the earth's average temperature is being increased mainly due to burning fossil fuels, explicitly releasing high amounts of CO2 into the atmosphere. Therefore, effective capture techniques are needed to reduce the concentration of CO2. In this regard, metal organic frameworks (MOFs) have been known as the promising materials for CO2 adsorption. Hence, study on the impact of the adsorption conditions along with the MOFs structural properties on their ability in the CO2 adsorption will open new doors for their further application in CO2 separation technologies as well. However, the high cost of the corresponding experimental study together with the instrument's error, render the use of computational methods quite beneficial. Therefore, the present study proposes a Gaussian process regression model with four kernel functions...

Journal of Molecular Liquids

C

The efficient removal of pollutants from different environments has been one of the great challen... more The efficient removal of pollutants from different environments has been one of the great challenges for scientists in recent years. However, the understanding of the mechanisms underlying this phenomenon is still the subject of passionate debates, mainly due to the lack of experimental tools capable of detecting events at the atomic scale. Herein, a comparative theoretical study was carried out to capture the adsorption of H2S on metal oxide surfaces such as zinc oxide (ZnO) and beryllium oxide (BeO), as well as graphene and Ni-decorated graphene. A simulation based on density-functional theory (DFT) was carried out by adopting General Gradient Approximation (GGA) under the Perdew–Burke–Ernzerhof (PBE) function. The calculations quantified H2S adsorption on the considered metal oxide sheets as well as on the non-decorated graphene having a physical nature. In contrast, H2S adsorbed on Ni-decorated graphene sheet gave an adsorption energy of −1.64 eV due to the interaction of S and ...

Coatings

A polyurethane (PU)-based powder coating reinforced with vinyltrimethoxysilane (VTMS)-functionali... more A polyurethane (PU)-based powder coating reinforced with vinyltrimethoxysilane (VTMS)-functionalized ZrO2 nanoparticles (V-ZrO2) for thermal stability was developed. Chemical structure, microstructure and thermal degradation kinetics of the prepared coatings were investigated. The peak of aliphatic C–H vibrating bond in the Fourier transform infrared (FTIR) spectrum of V-ZrO2 was a signature of VTMS attachment. Scanning electron microscopy (SEM) images reveled that, by increase of V-ZrO2 content from 0.1 to 0.3 wt.% and then 0.5 wt.%, some agglomerations of nanoparticles are formed in the PU matrix. Thermogravimetric analysis (TGA) of the PU/V-ZrO2 powder coatings was performed at different heating rates nonisothermally to capture alteration of activation energy (Ea) of degradation of PU/V-ZrO2 powder coatings as a function of partial mass loss by using Friedman, Kissinger–Akahira-Sunose (KAS), Ozawa–Wall–Flynn (FWO) and modified Coats–Redfern isoconversional approaches. It was obse...

Journal of Composites Science

Layered double hydroxide (LDH) minerals are promising candidates for developing polymer nanocompo... more Layered double hydroxide (LDH) minerals are promising candidates for developing polymer nanocomposites and the exchange of intercalating anions and metal ions in the LDH structure considerably affects their ultimate properties. Despite the fact that the synthesis of various kinds of LDHs has been the subject of numerous studies, the cure kinetics of LDH-based thermoset polymer composites has rarely been investigated. Herein, binary and ternary structures, including [Mg0.75 Al0.25 (OH)2]0.25+ [(CO32−)0.25/2∙m H2O]0.25−, [Mg0.75 Al0.25 (OH)2]0.25+ [(NO3−)0.25∙m H2O]0.25− and [Mg0.64 Zn0.11 Al0.25 (OH)2]0.25+ [(CO32−)0.25/2∙m H2O]0.25−, have been incorporated into epoxy to study the cure kinetics of the resulting nanocomposites by differential scanning calorimetry (DSC). Both integral and differential isoconversional methods serve to study the non-isothermal curing reactions of epoxy nanocomposites. The effects of carbonate and nitrate ions as intercalating agents on the cure kinetics ...

Environmental Progress & Sustainable Energy

Polymers

The cure kinetics analysis of thermoset polymer composites gives useful information about their p... more The cure kinetics analysis of thermoset polymer composites gives useful information about their properties. In this work, two types of layered double hydroxide (LDH) consisting of Mg2+ and Zn2+ as divalent metal ions and CO32− as an anion intercalating agent were synthesized and functionalized with hydroxyapatite (HA) to make a potential thermal resistant nanocomposite. The curing potential of the synthesized nanoplatelets in the epoxy resin was then studied, both qualitatively and quantitatively, in terms of the Cure Index as well as using isoconversional methods, working on the basis of nonisothermal differential scanning calorimetry (DSC) data. Fourier transform infrared spectroscopy (FTIR) was used along with X-ray diffraction (XRD) and thermogravimetric analysis (TGA) to characterize the obtained LDH structures. The FTIR band at 3542 cm−1 corresponded to the O–H stretching vibration of the interlayer water molecules, while the weak band observed at 1640 cm−1 was attributed to t...

Polymers

The epoxy/clay nanocomposites have been extensively considered over years because of their low co... more The epoxy/clay nanocomposites have been extensively considered over years because of their low cost and excellent performance. Halloysite nanotubes (HNTs) are unique 1D natural nanofillers with a hollow tubular shape and high aspect ratio. To tackle poor dispersion of the pristine halloysite (P-HNT) in the epoxy matrix, alkali surface-treated HNT (A-HNT) and epoxy silane functionalized HNT (F-HNT) were developed and cured with epoxy resin. Nonisothermal differential scanning calorimetry (DSC) analyses were performed on epoxy nanocomposites containing 0.1 wt.% of P-HNT, A-HNT, and F-HNT. Quantitative analysis of the cure kinetics of epoxy/amine system made by isoconversional Kissinger–Akahira–Sunose (KAS) and Friedman methods made possible calculation of the activation energy (Eα) as a function of conversion (α). The activation energy gradually increased by increasing α due to the diffusion-control mechanism. However, the average value of Eα for nanocomposites was lower comparably, s...

International Journal of Health Care Quality Assurance

Purpose The purpose of this paper is to provide a detailed accounting of energy and materials con... more Purpose The purpose of this paper is to provide a detailed accounting of energy and materials consumed during magnetic resonance imaging (MRI). Design/methodology/approach The first and second stages of ISO standard (ISO 14040:2006 and ISO 14044:2006) were followed to develop life cycle inventory (LCI). The LCI data collection took the form of observations, time studies, real-time metered power consumption, review of imaging department scheduling records and review of technical manuals and literature. Findings The carbon footprint of the entire MRI service on a per-patient basis was measured at 22.4 kg CO2eq. The in-hospital energy use (process energy) for performing MRI is 29 kWh per patient for the MRI machine, ancillary devices and light fixtures, while the out-of-hospital energy consumption is approximately 260 percent greater than the process energy, measured at 75 kWh per patient related to fuel for generation and transmission of electricity for the hospital, plus energy to ma...

Astrophysics and Space Science

International Journal of Chemical Reactor Engineering, 2016

In this work, the selective hydrogenation of C

Geonauka, 2015

One of major limitations to achieve accuracy when using single frequency GPS receivers is the pro... more One of major limitations to achieve accuracy when using single frequency GPS receivers is the problem of delays in signal propagation through the ionosphere. The problem is very pronounced during periods of high solar activity, when various processes in ionosphere occur. This paper shows one way to model the ionosphere, which opens the possibility of calculating delays, which can then be applied as a correction during measurement processing. On the other hand, thanks to the knowledge of geodesy and global positioning system, the scientists involved in the ionosphere problem get a very powerful tool that can be used to form a two-or three-dimensional model of the ionosphere. One such two-dimensionаl model is presented in the paper.

International Journal of Nanomedicine, 2022

Introduction: Carbon nanotubes (CNTs) have been widely employed as biomolecule carriers, but ther... more Introduction: Carbon nanotubes (CNTs) have been widely employed as biomolecule carriers, but there is a need for further functionalization to broaden their therapeutic application in aqueous environments. A few reports have unraveled biomolecule-CNT interactions as a measure of response of the nanocarrier to drug-encapsulation dynamics. Methods: Herein, the dynamics of encapsulation of the antimicrobial peptide HA-FD-13 (accession code 2L24) into CNTs and hydroxylated CNTs (HCNTs) is discussed. Results: The van der Waals (vdW) interaction energy of CNT-peptide and HCNT-peptide complexes decreased, reaching −110.6 and −176.8 kcal.Mol −1 , respectively, once encapsulation of the peptide inside the CNTs had been completed within 15 ns. The free energy of the two systems decreased to −43.91 and −69.2 kcal.Mol −1 in the same order. Discussion: The peptide was encased in the HCNTs comparatively more rapidly, due to the presence of both electrostatic and vdW interactions between the peptide and HCNTs. However, the peptide remained encapsulated throughout the vdW interaction in both systems. The negative values of the free energy of the two systems showed that the encapsulation process had occurred spontaneously. Of note, the lower free energy in the HCNT system suggested more stable peptide encapsulation.

Polymers from Renewable Resources

Scientific Reports

The use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as ... more The use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The encapsulation process was modelled, considering an aqueous solution, by a molecular dynamics (MD) simulation under a canonical NVT ensemble. The interactions between the atoms of Isatin were obtained from the DREIDING force filed. The storage capacity of the capped SWCNT host was evaluated to quantify its capacity to host multiple Isatin molecules. Our results show that the Isatin can be readily trapped inside the volume cavity of the capped SWCNT and it remained stable, as featured by a reduction in the van der Waals forces between Isatin guest and the SWCNT ...

Journal of Molecular Modeling

Green Chemistry

Synthetic methods of QDs from low cost and natural resources.

Scientific Reports

In recent years, new developments in controlling greenhouse gas emissions have been implemented t... more In recent years, new developments in controlling greenhouse gas emissions have been implemented to address the global climate conservation concern. Indeed, the earth's average temperature is being increased mainly due to burning fossil fuels, explicitly releasing high amounts of CO2 into the atmosphere. Therefore, effective capture techniques are needed to reduce the concentration of CO2. In this regard, metal organic frameworks (MOFs) have been known as the promising materials for CO2 adsorption. Hence, study on the impact of the adsorption conditions along with the MOFs structural properties on their ability in the CO2 adsorption will open new doors for their further application in CO2 separation technologies as well. However, the high cost of the corresponding experimental study together with the instrument's error, render the use of computational methods quite beneficial. Therefore, the present study proposes a Gaussian process regression model with four kernel functions...

Journal of Molecular Liquids

C

The efficient removal of pollutants from different environments has been one of the great challen... more The efficient removal of pollutants from different environments has been one of the great challenges for scientists in recent years. However, the understanding of the mechanisms underlying this phenomenon is still the subject of passionate debates, mainly due to the lack of experimental tools capable of detecting events at the atomic scale. Herein, a comparative theoretical study was carried out to capture the adsorption of H2S on metal oxide surfaces such as zinc oxide (ZnO) and beryllium oxide (BeO), as well as graphene and Ni-decorated graphene. A simulation based on density-functional theory (DFT) was carried out by adopting General Gradient Approximation (GGA) under the Perdew–Burke–Ernzerhof (PBE) function. The calculations quantified H2S adsorption on the considered metal oxide sheets as well as on the non-decorated graphene having a physical nature. In contrast, H2S adsorbed on Ni-decorated graphene sheet gave an adsorption energy of −1.64 eV due to the interaction of S and ...

Coatings

A polyurethane (PU)-based powder coating reinforced with vinyltrimethoxysilane (VTMS)-functionali... more A polyurethane (PU)-based powder coating reinforced with vinyltrimethoxysilane (VTMS)-functionalized ZrO2 nanoparticles (V-ZrO2) for thermal stability was developed. Chemical structure, microstructure and thermal degradation kinetics of the prepared coatings were investigated. The peak of aliphatic C–H vibrating bond in the Fourier transform infrared (FTIR) spectrum of V-ZrO2 was a signature of VTMS attachment. Scanning electron microscopy (SEM) images reveled that, by increase of V-ZrO2 content from 0.1 to 0.3 wt.% and then 0.5 wt.%, some agglomerations of nanoparticles are formed in the PU matrix. Thermogravimetric analysis (TGA) of the PU/V-ZrO2 powder coatings was performed at different heating rates nonisothermally to capture alteration of activation energy (Ea) of degradation of PU/V-ZrO2 powder coatings as a function of partial mass loss by using Friedman, Kissinger–Akahira-Sunose (KAS), Ozawa–Wall–Flynn (FWO) and modified Coats–Redfern isoconversional approaches. It was obse...

Journal of Composites Science

Layered double hydroxide (LDH) minerals are promising candidates for developing polymer nanocompo... more Layered double hydroxide (LDH) minerals are promising candidates for developing polymer nanocomposites and the exchange of intercalating anions and metal ions in the LDH structure considerably affects their ultimate properties. Despite the fact that the synthesis of various kinds of LDHs has been the subject of numerous studies, the cure kinetics of LDH-based thermoset polymer composites has rarely been investigated. Herein, binary and ternary structures, including [Mg0.75 Al0.25 (OH)2]0.25+ [(CO32−)0.25/2∙m H2O]0.25−, [Mg0.75 Al0.25 (OH)2]0.25+ [(NO3−)0.25∙m H2O]0.25− and [Mg0.64 Zn0.11 Al0.25 (OH)2]0.25+ [(CO32−)0.25/2∙m H2O]0.25−, have been incorporated into epoxy to study the cure kinetics of the resulting nanocomposites by differential scanning calorimetry (DSC). Both integral and differential isoconversional methods serve to study the non-isothermal curing reactions of epoxy nanocomposites. The effects of carbonate and nitrate ions as intercalating agents on the cure kinetics ...

Environmental Progress & Sustainable Energy

Polymers

The cure kinetics analysis of thermoset polymer composites gives useful information about their p... more The cure kinetics analysis of thermoset polymer composites gives useful information about their properties. In this work, two types of layered double hydroxide (LDH) consisting of Mg2+ and Zn2+ as divalent metal ions and CO32− as an anion intercalating agent were synthesized and functionalized with hydroxyapatite (HA) to make a potential thermal resistant nanocomposite. The curing potential of the synthesized nanoplatelets in the epoxy resin was then studied, both qualitatively and quantitatively, in terms of the Cure Index as well as using isoconversional methods, working on the basis of nonisothermal differential scanning calorimetry (DSC) data. Fourier transform infrared spectroscopy (FTIR) was used along with X-ray diffraction (XRD) and thermogravimetric analysis (TGA) to characterize the obtained LDH structures. The FTIR band at 3542 cm−1 corresponded to the O–H stretching vibration of the interlayer water molecules, while the weak band observed at 1640 cm−1 was attributed to t...

Polymers

The epoxy/clay nanocomposites have been extensively considered over years because of their low co... more The epoxy/clay nanocomposites have been extensively considered over years because of their low cost and excellent performance. Halloysite nanotubes (HNTs) are unique 1D natural nanofillers with a hollow tubular shape and high aspect ratio. To tackle poor dispersion of the pristine halloysite (P-HNT) in the epoxy matrix, alkali surface-treated HNT (A-HNT) and epoxy silane functionalized HNT (F-HNT) were developed and cured with epoxy resin. Nonisothermal differential scanning calorimetry (DSC) analyses were performed on epoxy nanocomposites containing 0.1 wt.% of P-HNT, A-HNT, and F-HNT. Quantitative analysis of the cure kinetics of epoxy/amine system made by isoconversional Kissinger–Akahira–Sunose (KAS) and Friedman methods made possible calculation of the activation energy (Eα) as a function of conversion (α). The activation energy gradually increased by increasing α due to the diffusion-control mechanism. However, the average value of Eα for nanocomposites was lower comparably, s...

International Journal of Health Care Quality Assurance

Purpose The purpose of this paper is to provide a detailed accounting of energy and materials con... more Purpose The purpose of this paper is to provide a detailed accounting of energy and materials consumed during magnetic resonance imaging (MRI). Design/methodology/approach The first and second stages of ISO standard (ISO 14040:2006 and ISO 14044:2006) were followed to develop life cycle inventory (LCI). The LCI data collection took the form of observations, time studies, real-time metered power consumption, review of imaging department scheduling records and review of technical manuals and literature. Findings The carbon footprint of the entire MRI service on a per-patient basis was measured at 22.4 kg CO2eq. The in-hospital energy use (process energy) for performing MRI is 29 kWh per patient for the MRI machine, ancillary devices and light fixtures, while the out-of-hospital energy consumption is approximately 260 percent greater than the process energy, measured at 75 kWh per patient related to fuel for generation and transmission of electricity for the hospital, plus energy to ma...

Astrophysics and Space Science

International Journal of Chemical Reactor Engineering, 2016

In this work, the selective hydrogenation of C

Geonauka, 2015

One of major limitations to achieve accuracy when using single frequency GPS receivers is the pro... more One of major limitations to achieve accuracy when using single frequency GPS receivers is the problem of delays in signal propagation through the ionosphere. The problem is very pronounced during periods of high solar activity, when various processes in ionosphere occur. This paper shows one way to model the ionosphere, which opens the possibility of calculating delays, which can then be applied as a correction during measurement processing. On the other hand, thanks to the knowledge of geodesy and global positioning system, the scientists involved in the ionosphere problem get a very powerful tool that can be used to form a two-or three-dimensional model of the ionosphere. One such two-dimensionаl model is presented in the paper.