A5025957912- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Advancements in Solid Oxide Fuel Cells
- Graphene research and applications
- Composite Structure Analysis and Optimization
- Fuel Cells and Related Materials
- Electrocatalysts for Energy Conversion
- Advanced Battery Technologies Research
- Structural Load-Bearing Analysis
- Mechanical Behavior of Composites
- Structural Analysis of Composite Materials
- Molecular Junctions and Nanostructures
- Structural Analysis and Optimization
- Second Language Learning and Teaching
- Legume Nitrogen Fixing Symbiosis
- Mass Spectrometry Techniques and Applications
- Inorganic Fluorides and Related Compounds
- Online and Blended Learning
- Catalytic Processes in Materials Science
- Spectroscopy and Quantum Chemical Studies
- Catalysis and Oxidation Reactions
- Chemical Looping and Thermochemical Processes
- Protein Structure and Dynamics
- Carbon Nanotubes in Composites
- Advanced NMR Techniques and Applications
Idaho National Laboratory
2020-2024
Brown University
2023-2024
Pennsylvania State University
2019-2023
John Brown University
2023
Bangladesh University of Engineering and Technology
2014-2021
Bangladesh Agricultural Research Institute
2021
Reactive force fields provide an affordable model for simulating chemical reactions at a fraction of the cost quantum mechanical approaches. However, classically accounting reactivity often comes expense accuracy and transferability, while computational is still large relative to nonreactive fields. In this Perspective, we summarize recent efforts improving performance reactive in these three areas with focus on ReaxFF theoretical model. To improve accuracy, describe reformulations charge...
In the electrode/electrolyte interface of a typical lithium-ion battery, solid electrolyte interphase layer is formed as result decomposition during initial charge/discharge cycles. Electron leakage from anode to reduces Li+-ion and makes it more reactive, resulting in organic electrolyte. To study Li-electrolyte solvation, solvent exchange, subsequent reactions at anode/electrolyte interface, we have extended existing ReaxFF reactive force field parameter sets species, such ethylene...
Localized high-concentration electrolytes (LHCEs) combine a diluent with electrolyte, offering promising properties. The ions, solvent, and interact to form complex heterogeneous liquid structures, where high salt concentration clusters are embedded in the diluent. Optimizing LHCEs for desired electrolyte properties like ionic conductivity, low viscosity, effective solid interphase (SEI) formation ability within vast chemical compositional design space requires deeper understanding...
Significance Rechargeable batteries based on metal anodes are highly desirable due to their high energy density. However, the electrochemical interface is generally not favorable for deposition, resulting in dendritic growth and an unstable solid–electrolyte interphase (SEI). We altered using a labile organic molecule, benzenesulfonyl fluoride. This molecule was bonded surface of reduced graphene oxide aerogel, which only guides uniform deposition but also enables formation stable SEI layer....
To tackle the time scales required to study complex chemical reactions, methods performing accelerated molecular dynamics are necessary even with recent advancement in high-performance computing. A number of different acceleration techniques available. Here we explore potential synergies between two popular – Parallel Replica Dynamics (PRD) and Collective Variable Hyperdynamics (CVHD), by analysing speedup obtained for pyrolysis n-dodecane. We observe that PRD + CVHD provides additional...
Molecular insights into graphene-catalyst surface interactions can provide useful information for the efficient design of copper current collectors with graphitic anode interfaces. As graphene bending affect local electron density, it should reflect its reactivity as well. Using ReaxFF reactive molecular simulations, we have investigated possible in vacuum and near surfaces. We describe energy cost binding hydrogen two different parameter sets, demonstrating relevance using more recently...
Delivered capacities of non-flammable LHCE vs. flammable LiPF 6 EC:DMC electrolyte at low temperature, high voltage charge, and fast charge.
Abstract The use of solid-oxide materials in electrocatalysis applications, especially hydrogen-evolution reactions, is promising. However, further improvements are warranted to overcome the fundamental bottlenecks enhancing performance electrolysis cells (SOECs), which directly linked more-refined understanding complex physical and chemical phenomena mass exchanges that take place at surfaces bulk materials. Here, we developed an eReaxFF force field for barium zirconate doped with 20 mol%...
The elastostatic responses of a symmetric cross-ply and angle-ply laminated composite panels are analyzed in comparative fashion using single-variable lamination theory. A finite-difference computational scheme is developed for the application present theory to practical problems mechanics. Deformed shapes as well critical ply-stresses discussed both cases flexural axial loadings. analysis also included verify soundness accuracy approach.
Ever since the discovery of graphene and subsequent explosion interest in single-atom-thick materials, studying their mechanical properties has been an active area research. Atomistic length scales often necessitate a rethinking physical laws, making such studies crucial for understanding ultimately utilizing material properties. Here, we report on investigation nanoscale periodic ripples suspended, single-layer sheets by scanning tunneling microscopy atomistic scale simulations. Unlike...
Various electrical double layer (EDL) models have been proposed but mainly for homogenous solutions. Recently, the so-called Localized high-concentration electrolytes (LHCE) shown many benefits to high-capacity electrodes. we micelle-like structures enable a complete understanding of microstructures in LHCE, which contains salt, solvent, and non-ion-solvating diluent, analogical roles oil, surfactant, water as micelles. [1] As solid electrolyte interphase (SEI) formation is sensitive EDL...
Electrocatalysis is a catalytic process where the rate of an electrochemical reaction occurring at electrode-electrolyte interface can be controlled by varying electrical potential. applied to generate hydrogen which stored for future use in fuel cells clean electricity. The solid oxide electrocatalysis specially evolution promising. However, further improvements are essential order meet ever-increasing global energy demand. Improvement performance these high chemical systems directly linked...
SOEC is a promising H 2 generation technology for mitigating climate change. Novel material design and optimization strategies, such as oxygen vacancy chemistries, can enhance efficiency. In this study, Monte Carlo-ReaxFF eReaxFF simulations were used to study vacancies (O v ) electron migration in BZY20 solid oxide material. Our results shows that O migrate towards the surface, increasing surface concentration by 10%. Yttrium restricts mobility functions an trapping site, while Zr...
Graphene is one of the most promising materials for lithium-ion battery anodes due to its superior electronic conductivity, high surface area lithium intercalation, fast ionic diffusivity and enhanced specific capacity. A reliable description many processes requires an explicit electrochemical interactions involving electrons. detailed atomistic modeling conduction non-zero voltage simulations graphitic require inclusion degree freedom. To enable large length- time-scale electron in anodes,...
An accurate stress analysis has been carried out to investigate the suitability of a hybrid balanced laminate as structural material for thick composite beams with axial stiffeners. Three different laminates composed dissimilar ply well fiber orientations are considered beam on simple supports stiffened lateral ends. A displacement potential based elasticity approach is used obtain numerical solution corresponding elastic fields. The overall stresses individual analysed mainly in perspective...
Solid oxide electrolysis cells (SOECs) have received a significant attention due to their high hydrogen (H2) generation efficiency. However, the major scientific challenges such as low faradaic efficiency of SOECs affects costs per kilogram H2 and large-scale adoption fuel. Therefore, it is imperative address fundamental issues surrounding bottleneck pave way for better SOEC design with relatively higher In present research, we eReaxFF atomic scale simulations workflow that can reproduce...
Reduction at the anode can affect electrolyte decomposition, solid interphase (SEI) formation and growth, thus lithium solvation/de-solvation near SEI, ultimately lead to various perilous side reactions such as inactive formation. Lithium ions solvated in solution along with salt anions diffuse towards surface of electrode. At charged surface, these undertake different pathways leading reductive decomposition products subsequently form SEI. The transfer electrons from electrode inorganic SEI...
The modern educational landscape is witnessing a paradigm shift with the integration of technology into traditional teaching methods. Blended learning, pedagogical approach combining face-to-face instruction online resources, holds potential to revolutionize English language learning in Bangladesh's tertiary education system. This paper explores significance, benefits, challenges, and strategies employing blended within context Bangladesh. By harnessing advantages both in-person components,...
The effect of fiber orientation on the state stress, especially around supporting end a short cantilever beam fiber-reinforced composites is investigated. Two limiting cases are considered for composite beam. A displacement potential based finite-difference computational scheme used to obtain numerical solution elastic field problem. Analysis results shows that plays an important role in defining stresses, also identified be influenced by number practical issues like, aspect-ratio,...