University of Barishal

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371

Eco‐Friendly Supply Chains: Unveiling the Keys to Sustainable Success in the Textile Industry of an Emerging Economy, Scopus (Q1), WOS, Wiley Publisher

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372

LEVERAGING GREEN HRM FOR ENVIRONMENTAL SUSTAINABILITY: THE MEDIATING ROLE OF EMPLOYEE ENGAGEMENT IN HOSPITALITY, Scopus (Q3), WOS, University of Rijeka

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373

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.
374

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

Abstract: Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure, electronic structure, and ionic diffusivity 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 lattice distortion, resulting in preventing MA or X from the diffusion between A sites in the perovskite. 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 halide perovskite is effective technique to suppress diffusion of intrinsic ions and tune the band gap.

 
375

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

Abstract: 

We present classical molecular dynamics (MD) and first principles molecular dynamics (FPMD) studies to investigate the transport mechanisms of hydroxide ions through poly(arylene ether sulfone ketone)s containing quaternized ammonio-substituted fluorenyl groups (QPE) as anion exchange polymers used in applications such as alkaline fuel cells. The effect of the number of repeating units in QPE on the ion conductivity of hydroxide ions was investigated by classical MD. Calculated ion conductivities are almost the same regardless of the number of repeating units in QPE and are consistent with the experimental values. The microscopic structures of water distribution in hydrated QPE were also investigated. Analysis of radial distribution functions (RDFs) of atoms calculated by classical MD implies the possibility of two different interacting conformations of hydroxide ions and ammonium groups in hydrated QPE. Distinct peaks in the RDF of O(hydroxide ion)–N(QPE) means that diffusion of hydroxide ions in hydrated QPE is mainly governed by surface diffusion, i.e., hopping between the ammonium groups of QPE, when the vehicle transport occurs. Transport of hydroxide ions based on the Grotthuss mechanism was also investigated by FPMD. The results show that hydroxide ion transport occurs with the formation of H3O2− through the hydrogen network of the water molecules. The formed H3O2− cleaves into H2O and OH−, resulting in proton exchange between a water molecule and a hydroxide ion, which is similar to the proton transfer mechanism observed in proton exchange membranes.
376 Dr. Md. Jamal Uddin , Adsorptive removal of dyes from wastewater using a metal-organic framework: A review Chemosphere ,23 June 2021 Read more
377 Dr. Md. Jamal Uddin , Evaluation of Surface Water Quality Affected by Industrial Effluents Near Tannery Industrial Area: Heavy Metal Concentrations and Ecological Toxicity Index Measurement Water, Air and Soil Pollution ,06 Oct 2025 Read more
378

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.
379

Md. Ayub Ali, Dulal Chandra Roy and Papia Sultana; “Some Aspects of Sampling for a Finite Population in Big Data Analysis”, at IJSS in Vol. 22 (1), March 2022, ISBN: 978-984-34-6444-6 (http://www.ru.ac.bd/stat/ijss/) Organized by Department of Statistics, Rajshahi University, Rajshahi-6205, Bangladesh
380

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.