OPEN POSITIONS

July 2024

Award and achievments

Congratulations

Jun 13, 2024

Inaugural Lecture by Prof. David Dodoo-Arhin

The next Inaugural Lecture for 2023/2024 Academic year will be delivered by Prof. David Dodoo-Arhin, BSc Physics (Hons) (Cape Coast), PGDE Science Education (Cape Coast), MSc Development Finance (Ghana), PhD (Trento-Italy). Director, Institute of Applied Science and Technology, University of Ghana, Professor of Materials Science and Engineering, School of Engineering Sciences, University of Ghana.
 
Topic - Beyond The Limit: Engineering Sustainable Solutions for Basic Human Needstract

https://youtube.com/live/gpLOoclhAmI?feature=share

May 01, 2024

Thermoelectric properties and thermal transport in two-dimensional GaInSe3 and GaInTe3 monolayers: A first-principles study

Himanshu Nautiyal and Paolo Scardi

J. Appl. Phys.. 2024

https://doi.org/10.1063/5.0207618

Abstract

We here report the electronic structure calculation of GaInSe3 and GaInTe3 monolayers with the P3m1 (no. 156) space group. The electronic structure and thermoelectric properties of the monolayers are calculated through the Vienna Ab initio Simulation Package and BoltzTraP2 codes. The dynamic and thermodynamic stabilities were verified by calculating their phonon spectra and simulating ab initio molecular dynamics. The monolayers were found to have a direct bandgap, with both PBE + SOC and HSE06 + SOC potentials. The lattice thermal conductivity of GaInTe3 monolayer calculated using Phono3py code shows ultra-low values due to enhanced phonon–phonon scattering. Combining electrical and thermal transport, the values have been evaluated. Importantly, the p-type GaInTe3 has excellent thermoelectric properties at 700 K, with a zT value of 2, indicating that the p-type GaInTe3 has potential application in the field of thermoelectricity.

April 15, 2024

Cu2ZnSnS4-Based Electrode as an Improvement Strategy for Lithium Rechargeable Batteries: A Status Review

Maryam Hassan, Nur Imyrah, Puvaneswaran Chelvanathan, Hassan Ahmoum, Paolo Scardi, Azizan Ahmad, and Mohd Sukor Su’ait

Energy Technol. 2024, 2301173

https://doi.org/10.1002/ente.202301173

Abstract

Thermal energy storage (TES) assisted with phase change materials (PCM)sseeks greater attention to bridge the gap between energy demand and supply.PCM has its footprint toward efficient storage of solar energy. Inorganic salthydrate PCMs are propitious over organic PCMs in terms of energy storageability, thermal conductivity, andfireproof, however the major issue of super-cooling and poor optical absorbance remains. This research investigates com-mercialized inorganic salt hydrate PCM with phase transition temperature of50 °C, thermal conductivity of 0.593 W m1K which is favoured with meltingenthalpy of 190 J g1, and 2–3 °C of supercooling. Mixture of graphene: silver at aproportion of (1:1) is used as the hybrid nanomaterial to further enhance thethermal conductivity, optical absorbance, and thermal stability. Hybrid nano-composites are developed via two-step process involving direct mixing andultrasonication. Morphological behaviour, chemical stability, optical property,thermal property, thermal reliability, and stability of the developed nanocom-posite samples are experimentally analysed. As a result, sustainable TESmaterials with thermal conductivity of 0.937 W m1K, optical absorbance of 0.8,increased energy storage potential is formulated. Subsequently a numericalsimulation is conducted to illustrate the potential of the developed nanocom-posite in transfer of heat energy.RESEARCH ARTICLEwww.entechnol.deEnergy Technol.2024, 24002482400248 (1 of 13)© 2024 Wiley-VCH GmbH

April 13, 2024

A novel and efficient voltammetric sensor for the simultaneous determination of alizarin red S and tartrazine by using poly(leucine) functionalized carbon paste electrode

Karnayana Prasad Moulyaa, Jamballi G. Manjunathaa , Sameh M Osmanb, and Narges Ataollahic

JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH, PART A 2024, VOL. 59, NO. 3, 103–112

https://doi.org/10.1080/10934529.2024.2339160

Abstract

In the current work, a rapid, selective, and sensitive technique was developed for the detection of Alizarin Red S (ARS) by applying poly leucine modified carbon paste electrode (PLMCPE). Electrochemical impedance spectroscopy (EIS) and Scanning electron microscopy (SEM) were utilized to study the surface morphology of unmodified carbon paste electrode (UMCPE) and PLMCPE. The active surface area for UMCPE and PLMCPE was found to be 0.0012 cm2 and 0.0026 cm2 respectively. The electrochemical response of ARS at UMCPE and PLMCPE was analyzed using cyclic voltammetry (CV) in the potential window of 0.4 to 1.0 V. The cyclic voltammogram obtained for varying the pH of 0.2 M phosphate buffer (PB) solution showed maximum current for he oxidation of ARS at pH 6.5. The electrochemical reaction of ARS was found to be irreversible and adsorption controlled. The effect of variation of concentration of ARS on the oxidation peak current was evaluated using CV and linear scan voltammetry (LSV). A linear relationship between the concentration variation and current was obtained in the linear range of 1.5 lM–3.5 lM and 0.2 lM–5.0 lM for CV and LSV respectively. The limit of detection (LOD) of 0.68 lM for the CV method and 0.29 lM for the LSV method was exhibited by the developed sensor. The simultaneous study of ARS along with tartrazine (TZ) showed good selectivity for ARS. The interferents of foreign molecules showed no effect on the selectivity of the electrode. The applicability of PLMCPE on real samples gave good recovery ranging from 97.46–101.2%; hence, the sensor can be utilized on real samples. The developed sensor has good stability and sensitivity.

March 08, 2024

Thermal Diffuse Scattering from Nanocrystalline Systems

Paolo Scardi* and Marcelo Augusto Malagutti

Cryst. Growth Des. 2024

https://doi.org/10.1021/acs.cgd.3c01507

Abstract

The thermal diffuse scattering (TDS) in X-ray diffraction (XRD) patterns contains significant information about the local lattice dynamic structure of nanocrystalline systems. Techniques such as the pair distribution function (PDF) are commonly employed to extract this information, where the correlated movement of atomic pairs remains encoded in the breadths of the PDF peaks. However, PDF techniques require a Fourier transformation of the experimental XRD data, orientationally averaging the local dynamic information, rendering it not readily distinguishable from the static component and crystallite size and shape effects. Herein, we explore the possibility of an analysis of local lattice dynamics based directly on XRD powder pattern modeling, where TDS is added to the structural model of the traditional Rietveld method. Allied with the whole powder pattern modeling approach, the crystallite shape and static components are simultaneously estimated. Two study cases of Pd nanocrystalline systems are analyzed: (i) in silico nanosphere powder simulations via molecular dynamics (MD) and (ii) synchrotron radiation XRD powder patterns of Pd nanocubes. In silico analysis points out that the TDS model provides the correct trends of the correlated atomic movement up to the ninth coordination shell. The experimental case shows that this TDS model correctly estimates the force mechanisms of the nanocrystalline Pd system. We believe that the established method and the obtained results in this study broaden the application scope of XRD for studying the dynamic properties of nanocrystalline materials.

Febraury 22, 2024

Congratulations to our PhD student Varun D.N. for winning the student travel grant to attend the International Workshop on Advanced Materials ( IWAM 2024) in Dubai, UAE, from Feb 19-21.  Additionally, he was honored with the second-best poster award at this esteemed conference.

Febraury 16, 2024

Congratulations to Prof. Paolo Scardi for being honored with the 2024 Award for Distinguished Powder Diffractionists!

This prestigious recognition is a testament to Prof. Scardi's outstanding contributions to the field of microstructural investigations of materials using diffraction-based techniques overhis 40-year scientific career.
The award acknowledges Prof. Scardi's innovative methods for the analysis of peak profiles and diffuse scattering in diffraction patterns from powders and polycrystalline materials. His work has not only produced numerous applications and data modeling algorithms but has also significantly advanced our understanding of the relationships between powder diffraction and the characteristics of crystalline domains and lattice defects.
The Award will be formally presented to Prof. Paolo Scardi in Padova on 30th August 2024 during the ECM34-EPDCI18 joint event, where he will deliver the lecture titled: “40 Years of Diffraction Line Profile Analysis: from Scherrer Equation to Whole Powder Pattern Methods”.

More information at https://epdic18.org/epdic18-awards

Febraury 05, 2024

New voltammetric sensing technique for determination of paracetamol by l‑phenylalanine based carbon paste electrode

Swathi Nayak · J. G. Manjunatha · K. P. Moulya · Sameh M. Osman · N. Ataollahi

Monatshefte für Chemie - Chemical Monthly (2024) 155:155–163

https://doi.org/10.1007/s00706-024-03172-w

Abstract

In this work, the carbon paste electrode was electro-polymerized using l-phenylalanine in 0.2 M phosphate buffer solution of pH 8.0. This l-phenylalanine modified carbon paste electrode (PLPAMCPE) was used for the study of paracetamol (PCL). The modified electrode was characterized by cyclic voltammetry, differential pulse voltammetry (DPV), scanning electron microscopy, and electrochemical impedance spectroscopy. The PLPAMCPE showed an excellent current response towards the oxidation of PCL. During the pH study ranging from 5.0 to 8.0 pH, pH 6.0 showed high peak current hence considered as the optimum pH. The scan rate study showed that the reaction was adsorption-controlled reaction. Further study i.e., by varying concentration of PCL in the linear range of 1.2 μM to 12 μM, the current increases linearly. The limit of quantification of 18.2 μM and the limit of detection of 5.4 μM was obtained for the DPV method. The study also showed that the presence of different metal ions did not hinder the PCL analysis. The developed electrode showed good repeatability, stability, and reproducibility. Simultaneous study of PCL with dopamine shows good selectivity for PCL. This method is desirable due to its quickness, low cost, ease of handling, and its applicability to real sample.

Febraury 02, 2024

Analysis of Indigo Carmine by Polymer‑Modified Biosensor Using Electro‑Polymerization TechniqueForm

B. Kanthappa · J. G. Manjunatha· N. Ataollahi · E. Taer · Z. M. Almarhoon

Journal of Electronic Materials (2024) 53:2646–2655

https://doi.org/10.1007/s11664-024-10934-z

Abstract

Indigo carmine (IC) was used as an analyte and a layer of film with serine as the functional monomer was electropolymerized to create a poly(serine)-modified carbon paste electrode (PSMCPE). Electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM), and electrochemical technology, in that order, were used to characterize the morphology, structure, and electrochemical characteristics of the PSMCPE. Experimental parameters including the reagent molar ratio, the number of electropolymerization cycles, scan rate, and electrolyte pH level, were methodically optimized during the sensor’s fabrication. Under optimal conditions, cyclic voltammetry (CV) and differential pulsed voltammetry (DPV) were used for IC detection. The PSMCPE response current for IC exhibited a significant enhancement compared to that of the bare carbon paste electrode (BCPE). The linear range of IC measured by DPV was determined to be 0.2–3.5 μM, with the corresponding lower detection limit (LOD) 1.3211 × 10−7 M and lower limits of quantification (LOQ) 4.403 × 10−7 M. The modified electrode confirmed outstanding repeatability, reproducibility, and stability. Finally, the real-time application
of the sensor was confirmed by investigating IC in a water sample, when good IC recovery was observed.

Jannuary 29, 2024

Microstructural Insights into the Transformation of Cubic, Low-Temperature, Disordered Cu2ZnSnS4 into the Tetragonal Form

S. Bette, E. Isotta, B. Mukherjee, A. Schulz, Z. Dallos, U. Kolb, Robert E. Dinnebier, and P. Scardi

J. Phys.Chem.C2024,128,1717−1727

https://doi.org/10.1021/acs.jpcc.3c07085

Abstract

Multinary earth-abundant chalcogenides, like kesterite, Cu2ZnSnS4 (CZTS), have attracted attention in sustainable energy applications like photovoltaics and thermoelectrics. Highenergy ball milling provides a facile way for the synthesis of pure cubic CZTS. This sulfide crystallizes in a sphalerite-type structure with complete occupational disorder in the cationic substructure and a considerable amount of stacking faults. Heating of the material leads to the slow and irreversible transition into disordered, tetragonal kesterite, which is associated with a significant decrease in thermoelectric properties. Hence, a deep understanding of the phase transition process and its kinetics is a prerequisite for further crystal engineering. In situ X-ray powder diffraction and Raman spectroscopy supported by density functional theory calculations and ab initio molecular dynamics simulations (AIMD) were employed to gain microstructural insights into the phase transition process. Heating leads to a growth of the crystalline domains, which is associated with a reduction of strain. The domain growth reduces the stabilization of the metastable cubic phase by nanostructuring. This eventually leads to the segregation of tin cations, which corresponds to the beginning of the transition into the tetragonal phase. AIMD simulations indicate that the presence of faulting planes promotes the tin diffusion. As stacking faults appear to be energetically less favorable in the tetragonal disordered form, the stacking fault disorder is reduced upon heating, leading to an additional strain reduction.

Jannuary 29, 2024

Environmental and energy assessment of photovoltaic-thermal system combined with a reflector supported by nanofluid filter and a sustainable thermoelectric generator
M. Sheikholeslami, Z. Khalili , P. Scardi , N. Ataollahi

Journal of Cleaner Production 438 (2024) 140659

https://doi.org/10.1016/j.jclepro.2024.140659

Abstract

This study focuses on new design of a photovoltaic-thermal (PVT) unit through the utilization of a cylindrical reflector. The integration of a thermoelectric generator layer fabricated from Cu2SnS3 (CTS) and a nanofluid spectral filter composed of a MgO-water mixture within PVT leads to performance enhancement. A mathematical approach was established involving optical features and the Finite volume approach was employed for simulation. The validity of the method was verified through comparison with experimental data. By introducing fins and a filter duct, along with a cylindrical reflector, the overall performance is enhanced by 36.3%. Adding a reflector into the finned structure leads to an overall performance improvement of approximately 5.7% and 4.7% with and without a nanofluid filter. By increasing the velocity of the filter, the electrical performance was enhanced resulting in an improvement of 37.7% when a reflector is present. Integrating a reflector, fins and filter in a combined system leads to the maximum reduction in CO2 emission with a value 2 times higher than that of conventional PV.

Jannuary 19, 2024

Computational Modeling of Hydrated Polyamine-Based Anion Exchange Membranes via Molecular Dynamics Simulation

Eleonora Tomasino, Binayak Mukherjee, Varun Donnakatte Neelalochana, Paolo Scardi, and Narges Ataollahi

ACS Appl.J. Phys. Chem. C. 2024

https://doi.org/10.1021/acs.jpcc.3c07118

Abstract

The present study aims to investigate static and dynamic properties of polyamine-based anion exchange membranes  (AEMs) using all-atom molecular dynamics simulations. The effects of the hydration level, degree of amination, and temperature on the properties of AEMs were systematically explored. The phase segregation and the formation of interconnected hydrophilic channels were visualized for different simulated membranes. Additionally, the variation of the diffusion coefficients of both water molecules and hydroxide anions as a function of the aforementioned parameters were computed, and the mechanical properties of the different membranes were studied. The results revealed that increasing the degree of amination and water uptake facilitates the transport of water and anionic species. However, this comes at the expense of the mechanical stability of the membrane due to water-induced plasticization, potentially leading to its irreversible deformation under operating conditions. We then demonstrate that a promising compromise solution between high conductivity and mechanical stability can be achieved by limiting the degree of amination to about 30%. These results furnish valuable insights into the development of improvednology.