Deltin 7

Journal: ECS Transactions, Publisher: Electrochemical Society, IF:0.7

Abstract: In recent years, Li-O2 battery has received a great attention as a battery with high capacity and energy density. However, further studies are needed for the use of practical application to solve the issues must be overcome, such as lithium dendrites, side reactions of electrolyte, a blocking effect of diffusion path of oxygen and a corrosion of carbon. In this study we focus on, among from these issues, a blocking effect of diffusion path of oxygen in the cathode, which is the most important issue to realized the high capacity. Discharge products would inhibit oxygen diffusion in a cathode. Main discharge product is Li2O2. In this study we also focus on a dynamics of Li2O2. Li2O2 is generated from electrochemical reaction and will cover with the surface of the cathode resulting in the termination of further electrochemical reaction. Thus, the elucidation of dynamics of Li2O2 cluster on cathode surface is a key problem for the better understand of the life time of battery and the theoretical design of more improved Li-O2 battery.

Journal: Bangladesh Journal of physics, Publisher: Bangladesh Physical Society

Abstract: Coal-based thermal power plants are essential for meeting the growing energy demands of developing countries like Bangladesh. However, their environmental impact, particularly on agriculture and ecosystems, raises serious concerns. This study assesses the environmental consequences of the Payra Thermal Power Plant in the Kalapara region, focusing on air, water, and soil quality, as well as agricultural productivity and biodiversity. This study analyzed key pollutants (SO₂, NOx, PM, and heavy metals from fly ash) and their impact on soil fertility, crop yield, and aquatic biodiversity. Additionally, greenhouse gas emissions such as carbon dioxide (CO₂), methane (CH₄), and nitrous oxide (N₂O) contribute to climate change and local air pollution. Field data were collected through air and water quality monitoring, soil analysis, and structured farmer surveys within a 9 km radius of the plant. The findings indicate a decline in agricultural output, contamination of water bodies, and disruptions in fish populations, particularly the economically significant Ilish fish. The study highlights the urgent need for mitigation strategies, including advanced emission control technologies, sustainable waste management, and stricter environmental regulations, to minimize ecological degradation while maintaining energy production.

Journal: Journal of Polymer Research, Publisher: Springer Link, Rank = Q2, IF= 2.9

Abstract: Natural fiber has attracted considerable interests as reinforcing agents in polymer composites for the transportation industry because of their low cost, lightweight, strong mechanical performance, and eco-friendly advantages. This study investigates the banana midrib fiber (BF) incorporated polypropylene (PP)-based composites using extrusion molding. The mechanical properties of the resulting biocomposites exhibited substantial improvements, with an increase in Young’s modulus by 79%, tensile strength by ~ 23%, and flexural modulus by 128% at a fiber content of 7 wt%. Additionally, the yield modulus and resilience of the composites increased by ~ 31% and 39% at the same fiber concentration. Thermal stability improved with a 10 °C increase in Tonset temperature compared to neat PP, indicating enhanced thermal stability. Fourier transform infrared spectroscopy confirms the chemical interactions between the fiber and PP matrix, while field emission scanning electron microscopy provided insights into fiber-matrix interfacial bonding through fractured and smooth surface analysis. These findings emphasize the important influence of fiber content on improving the mechanical and thermal properties of PP/BF composites. Furthermore, the results demonstrate the potential of BF-reinforced PP composites as lightweight, cost-efficient, and sustainable materials for use in automotive applications.

Journal: European Biophysics Journal, Publisher: Springer Nature, Rank= Q2, IF= 2.2

Abstract: Efficient molecular transport via reversible electroporation requires sustained existence of the pore without causing irreversible cellular damage. In this study, we used molecular dynamics simulations to investigate pore formation during electroporation, and we characterized the transition to hydrophilic pores. Our simulations reveal that during the hydrophilic state, the reapplication of an electric field, even at reduced magnitudes, extends the pore duration while maintaining structural integrity. Furthermore, we established that the pore size can be controlled by regulating the intervals between successive electric field pulses, offering precise control over membrane permeabilization. These findings provide a foundation for fine-tuning electroporation protocols, enabling customized permeabilization strategies based on the properties of the molecules to be delivered. This approach has the potential to significantly improve the efficacy of targeted drug delivery and gene therapy. It also creates new possibilities for precise and controlled cellular manipulation in therapeutic contexts.

Journal: Journal of Biological Research, Publisher: ACS

Abstract: Transient pore formation in lipid membranes plays a critical role in diverse biological and synthetic processes. Understanding the molecular transport mechanism through these membrane pores is a key step in the optimization of drug release and membrane integrity regulation. In this study, we investigated molecular transport through nanopores formed in the membrane of Giant Unilamellar Vesicles (GUVs) using finite element simulation in COMSOL Multiphysics. We explored the impact of nanopore diameter (16–60 nm) and fluorescent probe size (RSE 0.74–5.00 nm) on molecular transport. Using Fick's law of diffusion and the Stokes-Einstein equation, we calculated leakage rate constants (kleak) for various fluorescent probe sizes. Simulations revealed that larger nanopores significantly increased leakage rates, whereas increasing probe size led to slower leakage. Additionally, larger suspension areas accelerated molecular clearance from the vesicle, amplifying overall flux. The model was validated against experimental data on magainin 2-induced pores, showing strong agreement and confirming the accuracy of our approach. These findings provide insight into nanopore-mediated transport and offer a predictive framework for designing membrane-permeabilizing systems in synthetic biology and drug delivery applications.

Journal: Physical Chemistry Research, Publisher: Iranian Chemical Society, Rank =Q2,   IF =2.9

Abstract: First-principles molecular dynamics (FPMD) regarding electron removal was used to investigate the decomposition of lithium peroxide (Li2O2) as a model of the cathode reaction in a lithium–air (Li–O2) battery. The decomposition of Li2O2 was demonstrated in a vacuum and the Li2O2 cluster at the surface of the carbon cathode as a function of the number of electrons that was removed from the system. Further, the Li2O2 cluster was decomposed into Li+ and LiO2, after which it almost formed Li+ and molecular oxygen (O2). The formation of O2 after delithiation was confirmed from the measured bond length, frequency, and atomic charge analysis. The estimated voltage that was required for the decomposition reaction was calculated from the free energy changes (~4.0 V); it agreed well with the experimental value. Moreover, the carbon layer increased the voltage, indicating that the interaction of Li2O2 with the cathode surface also contributed to the charging voltage.

Journal: Journal of Biological Physics, Publisher: Springer Link, Rank = Q2, IF=2.2

Abstract: Electroporation, a widely used physical method for transiently increasing cell permeability, facilitates molecular delivery for therapeutic and research applications. While electroporation proves to be a useful process, the mechanisms of pore formation and molecular transport remain incompletely understood. This study investigates the dynamics of electropore formation in lipid bilayers using molecular dynamics (MD) simulations and subsequent molecular transport by quantitative diffusion modeling. MD simulations reveal different stages of pore formation under applied electric fields, focusing on the lipid headgroup realignment and the hydration process of the pores. An FDM (Finite Difference Method)-based transport model quantifies the transport of molecules, such as glucose, calcein and bleomycin, using pore dimensions obtained from MD simulations. The results demonstrate a size-dependent transport efficiency, with smaller molecules diffusing more rapidly than larger ones. This work underscores the synergy between atomistic simulations and macroscopic transport modeling. Also, the findings offer valuable insights for optimizing electroporation protocols and developing targeted delivery systems for drugs and genetic material.

Abstract

Biomembranes regulate molecular transport essential to cellular function and numerous biomedical applications, such as drug delivery and gene therapy. This study simulates molecular transport through nano-sized multipores in Giant Unilamellar Vesicles (GUVs) using COMSOL Multiphysics. We analyzed the diffusion dynamics of fluorescent probes—including Calcein, Texas-red dextran 3000 (TRD- 3k), TRD- 10k, and Alexa Fluor-labeled soybean trypsin inhibitor (AF-SBTI)—across different pore sizes, and derived rate constants using curve fitting that closely align with experimental data. Additionally, an analytical model based on Fick’s law of diffusion provides further insight into transport efficiency. This approach offers a novel perspective by examining simultaneous transport through multiple nanopores, which better mimics realistic biological environments compared to traditional single-pore studies. We used COMSOL for efficiently simulating large-scale, multi-nanopore systems, particularly in biomedical applications where modeling of complex transport phenomena is essential. This work provides new insights into multipore-mediated transport, critical for optimizing nanopore-based drug delivery and advancing the understanding of cellular transport mechanisms.

Journal: European Biophysics Journal, Publisher: Springer Link, Rank = Q2,  IF= 2.2

Abstract: Biomembranes regulate molecular transport essential to cellular function and numerous biomedical applications, such as drug delivery and gene therapy. This study simulates molecular transport through nano-sized multipores in Giant Unilamellar Vesicles (GUVs) using COMSOL Multiphysics. We analyzed the diffusion dynamics of fluorescent probes—including Calcein, Texas-red dextran 3000 (TRD- 3k), TRD- 10k, and Alexa Fluor-labeled soybean trypsin inhibitor (AF-SBTI)—across different pore sizes, and derived rate constants using curve fitting that closely align with experimental data. Additionally, an analytical model based on Fick’s law of diffusion provides further insight into transport efficiency. This approach offers a novel perspective by examining simultaneous transport through multiple nanopores, which better mimics realistic biological environments compared to traditional single-pore studies. We used COMSOL for efficiently simulating large-scale, multi-nanopore systems, particularly in biomedical applications where modeling of complex transport phenomena is essential. This work provides new insights into multipore-mediated transport, critical for optimizing nanopore-based drug delivery and advancing the understanding of cellular transport mechanisms.

Journal: Bangladesh Journal of Chemical Society  

Journal: Bangladesh Journal of Physics, Publisher: Bangladesh Physical Society

Abstract: The controlled transport of molecules through cell membrane nanopores holds significant promise for various biomedical applications, ranging from gene transfection and cancer chemotherapy to transdermal drug delivery. Among the diverse array of membrane-active agents, antimicrobial peptides (AMPs) have garnered substantial interest due to their antibacterial and antifungal properties. Magainin 2, initially uncovered within the African clawed frog Xenopus laevis, is one such AMP known to interact with lipid bilayers that lead pore formation induced by membrane-active agents like magainin-2. In this study, we employed simulation techniques using COMSOL Multiphysics to investigate molecular transport of Calcein, Texas-Red Dextran 3000 (TRD-3k), TRD-10k, and AF-SBTI through nanoscale multipores of varying sizes, assessing the impact of both pore diameter and molecular size. Our simulations reveal that the rate constant of molecular transport decreases with increasing fluorescent probe size and pore diameter which comply with experimental observations of inside-to-outside probe leakage.

Journal: Journal of Bangladesh Chemical Society

Journal: Journal of Science & Technology Research,   Publisher: Ministry of Science & Technology

Abstract: Revealing electronically excited states across organic/organic interfaces is important to speculate the charge photo-generation mechanisms in organic devices. As organic solar cells are large and unorganized systems so it is very tough to access it using conventional quantum chemical approaches. To unearth the charge separation mechanism a massive scale of excited states should be considered. For this purpose in this study, we have applied recently developed fragment molecular orbital (FMO) method that can effectively consider large-scale molecular aggregates. In our model, we have treated for different configurations of pentacene/C60 bilayer hetero-junction structures. Here, we have also discussed the charge delocalization effect, structural deformations. The measured energy dynamics low-lying interfacial CT states are in well match with experimental reports.

Journal: Barishal Deltin 7 Aviator গেম টাকা ইনকাম Journal of Science and Engineering,

Journal: Bangladesh Journal of Chemical society, 

Abstract: The condensation polymerization of different types of bifunctional monomers containing diacylhydrazine group is performed with different acid chlorides to prepare polyester containing diacylhydrazine moiety as repeating unit. On treating these polymers with sodium hypochlorite solution, they are oxidized and degraded to corresponding dicarboxylic acid with the evolution of N 2 gas. In addition, our synthesized polymer was found to be inert under normal environmental conditions. The synthesized polymers showed high thermal stability. In comparison to polymers with flexible repeating unit, those with rigid repeating unit have higher thermal stability, as demonstrated by the TGA data. The synthesized polymers were found to be insoluble in most of the common solvents.

Journal: IEEE Explore,  Publisher: IEEE

Abstract:Electroporation, or electropermeabilization, in the context of bioinformatics, refers to a simulation-based or laboratory-based technique used to introduce foreign genetic material, such as DNA, RNA, or plasmids into cells after creating reversible pores in the bilayer surface of the cells with the help of short-timed, high-voltage pulses produced by an external electric field. This transport technique is used for gene transfection, transdermal drug delivery, cancer chemotherapy, tumor treatment, and even in the Cancer Genome Atlas (TCGA). In this technique, an electric field is used to reduce the cell viability for some seconds to transport the molecules from the cell’s interior to the exterior and vice versa due to the concentration gradient in the cell itself and the suspension area. In this research work, we’ve demonstrated a model of post-electroporation molecular transport from the inner side of the different unilamellar vesicles to the outer side of the different unilamellar vesicles by COMSOL Multiphysics. The model determines transmembrane potential, multiple nanopores of multiple Giant Unilamellar Vesicles (GUV), multiple Large Unilamellar Vesicles (LUV), and distribution of pores radii as functions of position and time of the surfaces of the vesicles. At the outset, reversible electroporation is conducted, and then molecular transport is calculated for different points within the surface. The molecular transport graphs (concentration vs. time) are found steeper for large unilamellar vesicles which mean more transport happened within a short time from the starting moment and finally got saturated. In the same way, the transport rates of the giant unilamellar vesicles were found.

Journal: IEEE Explore, Publisher: IEEE    IF= 3.4 

Abstract: Microfluidic electroporation, or electro-permeabilization is the short, high-voltage pulses produced by an external electric field on a non-electrolytic cell to study intramolecular organisms. This is a sophisticated and newly established substantial molecular transport technique for gene transfection, cancer and tumor treatment, transdermal drug delivery, and so on. In this study, a dysregulated cell is used to simulate the molecular transport from the exterior of the cell to the interior of the cell and analyze the molecular transport with respect to time for direct clinical use. We have developed a non-electrolytic microelectroporation electrode surface, on which metal electrodes are coated with a dielectric. A COMSOL-based numerical analysis was used to calculate the molecular transport and dielectric material properties dependent electric field produced in the dielectric, fluid flow, electroporation, or electro-permeabilization field and Clausius-Mossotti factor for a 

Journal: DIU Science and Technology

Abstract: The adsorption of carbon monoxide (CO) on nanoscale clusters is a topic of significant interest for catalytic and gas sensing applications. Quantum mechanical density functional theory (DFT) and molecular mechanics (MM) simulations were employed to investigate the interactions between carbon monoxide (CO) and Pt3, Pd3, Pd-doped Pt2, and Pt-doped Pd2 clusters. The aim of this research was to study the adsorption of CO on these clusters and understand the resulting changes in geometric and electronic properties. Our methodology involved performing DFT calculations to determine the adsorption energies, examining the bond lengths and binding energies of CO, and analyzing the electronic properties of the clusters. The key findings of our study revealed favorable adsorption of CO on all clusters, with notable modifications in bond lengths and binding energies. Among the clusters, Pt-doped Pd2 exhibited the highest adsorption energy, suggesting its potential as an efficient catalyst for CO removal and oxidation. Furthermore, the electronic properties of the clusters provided insights into their suitability for CO sensing applications. Overall, our research contributes to the understanding of CO adsorption behavior on nanoscale clusters and highlights the significance of Pt-doped Pd2 in CO-related applications, such as catalysis and gas sensing.

Journal: IEEE Explore, Publisher: IEEE, IF =3.4

Abstract: Dielectrophoresis is the motion produced by non-uniform electric field on a non-electrolytic cell to study intracellular organism. In this work numerical analysis was used to modeling the electric field due to two nickel electrodes and calculating the intracellular transport of various macromolecules from outside to inside in the giant unilamellar vesicle (GUV) using COMSOL simulation. Here we have considered single-cell level technology to reveal transfer rate to make the cell concentration the highest it could be (0.99768432928 mol/m3), The molecular transport is measured for specific direction of fluid flow from outside of the cell membrane to inside for same direction of applied electric field. This simulation results suggests that developing electroporation technologies that simultaneously combine electroporation and dielectrophoresis technique could play a crucial role in the field of intra-cellular delivery also it may allow its wider application in both biomedical research and clinical therapy.

Journal: MRS Communications, Publisher: Springer Link, IF=2.3  Rank= Q2

Abstract: We investigated CO coverage (θCO) on Pt2Ru3 nanoparticle with various morphologies in H2/CO mixture gas atmosphere at 333 K by grand canonical ensemble Monte Carlo (GCMC) combined with quantitative structure–property relationship. In nanoparticles enclosed by (111) facets, θCO was significantly reduced when the surface and the subsurface were composed of Pt and Ru, respectively. The nanoparticles with homogeneously mixed surface showed low θCO, while the Janus-type showed high θCO. A similar tendency was obtained in the (100)-enclosed nanoparticle. These results revealed that the homogeneous mixing of Pt and Ru on the surface is essential to increase the CO tolerance.

Journal: Journal of Bangladesh Chemical Society , Publisher: Bangladesh Chemical Society,

Abstract: Infrared (IR) photodissociation spectra of adenine-thymine (AT +) hetero-dimer cluster has been recorded in the region of 2900-3700 cm-1 in order to investigate the most stable conformer of adenine-thymine hetero-dimer. A new conformer (conformer I) was found which is more stable by 285, 221 and 312 cm-1 than the Watson-Crick conformer (conformer II) at DFT/B3LYP/cc-pVTZ, DFT/M06-2X/cc-pVTZ and DFT/wB97XD/cc-pVTZ levels of theory, respectively. DFT calculated vibration spectra of both conformer I and II shows good agreement with the experimental vibrational spectrum of isolated AT + base pair. According to very high level quantum chemical calculations, it is noticeable that the Watson-Crick conformer of AT base pair is not the most stable conformer in gas phase.

Journal: Bangladesh Journal of Physics, Publisher: Bangladesh Physical Society

Abstract: Graphene oxide (GO) and its reduced form have recently attracted significant interest due to their outstanding physical and chemical characteristics, hence finding large applications in fields such as electronics and optoelectronics. The paper portrayed herein presents a simple and cost-effective route to obtaining high-quality GO through electrochemical exfoliation methods. The pre-treated Graphite powder was soaked in concentrated sulfuric acid and nitric acid in a 1:1 ratio, followed by washing and neutralization. Thereafter, it was made into paper with the aid of 1% polyethylene. The sheets were suspended in electrolyte solutions of KCl and NaCl at 10.0V, 12.5V, and 15.0V to make sure the swelling of the sheets occurred. Boiling and centrifugation are done for exfoliation and purification. Characterization of GO was performed using FT-IR, FT-Raman, and UV-vis spectroscopy. It will be verified that the voltage and electrolyte type will tune the properties and characteristics of as-prepared GO effectively. The process results in the scale-up and environmentally friendly process for GO production, making the product efficient for applications in so many high-tech industries.

Journal: Journal of Bangladesh Chemical Society, Publisher: Bangladesh Chemical Society 

Abstract: Reducing the head-media spacing is of crucial importance in enabling future high-density magnetic recording. In this work,we have studied the effect of nitrogen incorporation and ultraviolet (UV) irradiation on the interaction between the perfluoropolyether (PFPE) to the carbon surface using quantum chemical method. This paper explores that the UV bonding of PFPE Z-tetraol molecule significantly changes their structural and electronic properties. The results showed that the UV irradiation significantly strengthens bonding of PFPE on carbon surfaces. It is also found that nitrogen incorporation changes the structural and chemical properties of carbon surface and enhanced the bonding between PFPE and carbon surface.

Journal: Bangladesh Journal of Physics, Publisher: Bangladesh Physical Society, 

Abstract:In this work, molecular dynamics (MD) study of triglyme (G3) solution containing lithium bis (trifluoro methyl sulfonyl) amide (Li[TFSA]) were investigated using classical atomistic force fields. G3 is a typical solvent used in non-aqueous Li-air battery. It shows here coordination of Li+ with G3 and [TFSA]- does not significantly change with increasing the concentration of G3 but self-diffusion coefficient of all the ions increases with increasing G3 concentration. The density of [Li(G3)[TFSA] complex decreases with increasing G3 concentration which lead to accelerate diffusivity of ions.

Journal: Bangladesh Journal of Physics, Publisher: Bangladesh Physical Society, 

Abstract:Terahertz (THz) absorption spectra of poly 3-hydroxyalkanoates (PHB) for different conformations were investigated using molecular dynamics (MD) method. Temperature-dependent THz absorption spectra of PHB were measured over a temperature range of 10 K to 200 K. Peaks around (2.4-2.6THz) and (3.1-3.2THz) were observed due to vibrational transition of PHB, 1stpeaks are polarized perpendicular to c(┴)axis (along a, b axis) and next peaks are oriented parallel to the c(//) axis. The peak around (2.4-2.6THz) was assigned due to vibrational transition of PHB and C-H…O=C hydrogen bonds are oriented perpendicular to the c(┴) axis. We have also investigated orientation of the intermolecular hydrogen bonds by MD simulation and confirmed that it was mainly along the b axis of PHB. THz absorption spectra shifted to the lower frequencies and noticed widening of the absorption peaks that visualized from characteristics of peaks within creasing temperature, which is well reproduce of experimental observation. Bangladesh Journal of Physics, 26(2), 21-31, December 2019

Journal: PhysicalChemistryChemicalPhysics  Publisher: Royal Society of Chemistry, Ranking: Q1 , IF=2.9

Abstract: Predicting electronically excited states across electron-donor/electron acceptor interfaces is essential for understanding the charge photogeneration process in organic solar cells. However, organic solar cells are large and disordered systems, and their excited states cannot be easily accessed by conventional quantum chemistry approaches. Moreover, a large number of excited states must be obtained to fully understand the charge separation mechanism. Recently, we have developed a novel fragment-based excited state method which can efficiently calculate a large number of states in molecular aggregates. In this article, we demonstrate the large-scale excited-state calculations by investigating interfacial charge transfer (ICT) states across the electron-donor/electron acceptor interfaces. As the model systems, we considered the face-on and edge-on configurations of pentacene/C60 bilayer heterojunction structures. These model structures contain approximately 1.8 × 105 atoms, and their local interface regions containing 2000 atoms were treated quantum mechanically, embedded in the electrostatic potentials from the remaining parts. Therefore, the charge delocalization effect, structural disorder, and the resulting heterogeneous electrostatic and polarizable environments were taken into account in the excited-state calculations. The computed energies of the low-lying ICT states are in reasonable agreement with experimental estimates. By comparing the edge-on and face-on configurations of the pentacene/C60 interfaces, we discuss the influence of interfacial morphologies on the energetics and charge delocalization of ICT states. In addition, we present the detailed characterization of excited states and highlight the importance of hybridization effects between pentacene excited states and ICT states. The large-scale ab initio calculations for the interface systems enabled the exploration of the ICT states, leading to first-principles investigation of the charge separation mechanism in organic solar cells.

Journal: Barishal Deltin 7 Aviator গেম টাকা ইনকাম Jounal of Science and Engineering 

Journal: MRS Communications, Publisher: Springer Nature, Ranking: Q2  IF=2.3 

Abstract: We have investigated the equilibrium conformation of Pt2Ru3 nanoparticles in the presence of H2 and CO mixture gas using density functional theory (DFT) and Monte Carlo (MC) simulation. A multiple linear regression equation was prepared using DFT results to calculate adsorption energy from the structural descriptors. Using the regression equation, MC simulations were employed to elucidate the equilibrated conformation of Pt2Ru3 particles at a finite temperature of H2/CO where CO concentration in the range 100-500 ppm. MC results indicate that CO/H2 coadsorption induced the rearrangement of alloying atoms and Pt/Ru ratio exposed to the surface decreases with the increase of CO concentration.

Journal: Chemical Physics, Publisher: Elsevier,   Ranking: Q2, IF=3.9 

Abstract: Durability of organo-lead   are important issue for its practical application in a solar cells. In this study, using  (DFT) and , we theoretically investigated a crystal structure, electronic structure, and ionic  of the partially substituted cubic MA0.5X0.5PbI3 (MA = CH3NH3+, X = NH4+ or (NH2)2CH+ or Cs+). Our calculation results indicate that a partial substitution of MA induces a , resulting in preventing MA or X from the diffusion between A sites in the . DFT calculations show that electronic structures of the investigated partially substituted perovskites were similar with that of MAPbI3, while their bandgaps slightly decrease compared to that of MAPbI3. Our results mean that partial substitution in  perovskite is effective technique to suppress diffusion of intrinsic ions and tune the band gap.

Journal: Journal of Material Research,  Publisher: CAMBRIDGE UNIVERSITY PRESS, Ranking:Q2

IF = 2.9 

Abstract: In this study, the density functional theory (DFT) and Monte Carlo (MC) simulations were conducted to determine the equilibrium conformation of Pt2Ru3 nanoparticles with diameters 1.0–3.5 nm at finite temperature. DFT calculations were carried out to estimate the binding energy using slab configurations and energy could be correlated with some structural descriptors and multilinear regression equations to calculate the binding energy from descriptors related to the number of a specific bond to neighboring atoms. MC simulations were carried out to obtain the equilibrium conformation of atoms in Pt2Ru3 at 150–363 K. MC simulations’ result shows that atoms of the same element tend to segregate each other, and Pt/Ru ratio on the surface increases with increasing particle size; also, most of the Pt are located on the surface whereas most of the Ru are located on the subsurface or at the core sites. It is qualitatively exhibited that the Pt/Ru ratio on the surface decreases with increasing temperature.

Journal: Journal of Membrane Science,  Publisher:Elsevier, Ranking: Q1, IF = 9.0

Abstract: 

Journal: Journal of Materials Research, Publisher: Springer Link,  IF: 2.9

Abstract: This paper presents a periodic density functional theory study on the adsorption of H, CO, and OH on Pt2Ru3 alloy surfaces containing different conformations of Pt and Ru atoms. The results show that for separate adsorption, H is preferentially adsorbed at Pt sites, whereas CO and OH are preferentially adsorbed at Ru sites. The adsorption strengths of H, CO, and OH are affected by ratio of the alloying atoms in top surface, the nature of the neighboring atom nearest to the adsorption site, and the conformation of alloying atoms in subsurface. We also investigated the coadsorption of CO with OH and the coadsorption of CO with H and found that the Pt–CO bond strength weakens. We also uncovered some information about the competitive adsorption behavior of adsorbates (CO, OH) with the aim of designing CO-tolerant Pt–Ru alloy catalysts.

Journal: Chemical Record, Publisher:Wiley   Rankin: Q1,   IF= 7.5

Abstract: Third-generation solar cells are understood to be the pathway to overcoming the issues and drawbacks of the existing solar cell technologies. Since the introduction of graphene in solar cells, it has been providing attractive properties for the next generation of solar cells. Currently, there are more theoretical predictions rather than practical recognitions in third-generation solar cells. Some of the potential of graphene has been explored in organic photovoltaics (OPVs) and dye-sensitized solar cells (DSSCs), but it has yet to be fully comprehended in the recent third-generation inorganic–organic hybrid perovskite solar cells. In this review, the diverse role of graphene in third-generation OPVs and DSSCs will be deliberated to provide an insight on the prospects and challenges of graphene in inorganic–organic hybrid perovskite solar cells.

Journal: ECS Transactions, Publisher: Electrochemical Society, IF= 0.7 

Abstract:In this work, we present results of periodic density functional theory study of the adsorption of carbon monoxide (CO) and hydroxyl (OH) on Pt2Ru3 alloy surface for different conformation of Pt and Ru. These results were compared with CO and OH adsorption on pure Pt and Ru surfaces. We find that the mixing of Pt by Ru leads to stronger bond of CO and OH to the Ru sites, whereas weaker bond notice of CO and OH to the Pt sites. We also analyze the effect of surface, sub surface and neighboring atoms effect on the adsorption of CO and OH on the Pt2Ru3 alloy surface. We notice that surface mixture with Pt and Ru atoms is more favourable adsorption sites for CO and OH than that of the homogeneous alloy surfaces.

Journal: ECS Transactions, Publisher: Electrochemical Society, IF: 0.7

Abstract: It is well known that Pt-Ru alloy exhibits a promising catalytic activity for fuel cells. In this work we present density functional theory (DFT) study of the randomly mixed Pt-Ru alloys and discussed its stability based on the relative position of Pt and Ru atoms. The structures are modelled as five layer slabs because the ratio of surface atoms comparable with that for clusters about 3 nm sizes. The top surface fully covered by the Pt atom exhibits highest stability compared with other randomly mixed Pt-Ru alloys. We also discuss here the probability of Pt-Ru bond ratio (MPt-Ru/MPt-Ru+MPt-Pt) in the Pt-Ru alloy decreases with increasing the surface atom ratio (surface atom/Total number of atom), which is compared with available X-ray absorption fine structure data.

Journal Name: Journal of  Microsyst. Technologies,  Publisher: Springer Nature  IF:1.8

Abstract: For improving the tribological performance of hard disk drives, nanometer-thick perfluoropolyether (PFPE) lubricant films are generally treated with ultraviolet (UV) irradiation to bond them to the carbon overcoats of the disks. By modeling UV irradiation as an electron emission and attachment process, we investigate the UV bonding of nonfunctional PFPE Z and functional PFPE Zdol to hydrogenated and nitrogenated carbon surfaces with quantum chemical methods. Our calculation results show that, upon electron attachment, Z dissociates at its main chain to two fragments terminated by CF2CF2 and CF2O groups, whereas Zdol dissociates to a hydrogen fluoride and a fragment. The perfluoromethoxy oxygen in one of the Z fragments and the carbon radical and the hydrogen-truncated end group in the Zdol fragment interact strongly with sp² and oxidized sites on carbon surfaces. Imine moieties on the CNx surface also contribute considerably to the UV bonding of Zdol.

Journal: Catalysis Today   Publisher: Elsevier  IF:5.3   Quartiles Ranking:Q1

Abstract: In this article modeling of  of hydrogen on Pd (1 1 1) surface by ultra-accelerated quantum chemical  (UA-QCMD) was reported for the better understanding of the role of hydrogen vacancy for the dissociative adsorption of hydrogen. Here we have demonstrated and examined the isolated steps of hydrogen dissociative adsorption on Pd (1 1 1) surface. The direct observations of dissociative adsorption of hydrogen on Pd (1 1 1) surface (different vacancy models) were successfully simulated. From the analysis of the change of electronic structures and the dynamics of dissociative , we can conclude that divacancy sites are inactive for dissociative adsorption of hydrogen on Pd (1 1 1) surface. Our findings suggest that H2 dissociation on Pd (1 1 1) requires an ensemble of at least three hydrogen vacancies.

Applied Surface Science (Elsevier)  Rank =Q1,  IF= 7.21 

Abstract:

Journal Name: ECS Transactions,  Publisher: Electrochemical Society, IF:0.7

Journal:Applied Surface Science (Elsevier) , Rank =Q1, IF= 7.21 

Journal: Journal of Physical Chemistry C, Rank: Q1, IF=3.2

Abstract:The hydrogen spillover mechanism has earned intensive interest in the past decades because it plays a vital role in emerging technologies for the reduction of NOx in automobile exhausts. Hydrogen spillover arises in hydrogen-catalyzed reactions on a supported metal catalyst. In the present study, we applied quantum chemical molecular dynamics (QCMD) to investigate the mechanism of the hydrogen spillover process on a Pt/γ-Al2O3 catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen and diffusion of hydrogen on a Pt/γ-Al2O3 catalyst surface were successfully investigated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover mechanism.

Journal: Journal of Physical Chemistry C, Rank= Q1, IF= 3.2

Abstract:Ceria has attracted intensive interest in the past decade because of its vital role in emerging technologies for exhaust gas purification in automobiles. In this study, we have investigated the process of conversion of CO to CO2 via the creation of an oxygen vacancy on the ceria surface. The study was conducted using a new ultra accelerated quantum chemical molecular dynamics method. Through this simulation, we have demonstrated that a high-energy colliding CO molecule is adsorbed on the ceria, pulling up an O atom from the ceria surface to form a CO2 molecule. This molecular dynamics simulation of CO oxidation has been carried out for the first time using quantum chemical methods.