Research

PUBLICATION

“Zinc-coordinated cellulose nanofibrils enable an all-climate, Ah-level zinc-pulp battery with minimal free water”. In: Ready to submit at Nature Communications (2025).

Xueying Zheng, Aysha Siddika Asha, Lin Xu, Qisheng Wu, Yimin Mao, Dejian Dong, Alexandra

Brozena, Yue Gao, Xin Zhang, Taotao Meng, Kexia Jin, Qian Zhang, Yue Qi, Chunsheng Wang,

and Liangbing Hu.

Equal contribution: Xueying Zheng, Aysha Siddika Asha.

Exploring the Impact of Minor Water Content on Polymer Electrolytes with Molecular Dynamics

Aysha Siddika Asha, Mubeen Jamal, Simon Gravelle, Maricris L. Mayes, and Caiwei Shen

Doi: https://doi.org/10.1021/acs.jpcb.4c04984

(Published in The Journal of Physical Chemistry B (2025))

Molecular insights into the electric double-layer structure at a polymer electrolyte-electrode interface

Aysha Siddika Asha, Justice Nkemakolam Iroegbu, Benjoe Rey B Visayas, Maricris Mayes, Caiwei Shen

Doi: https://doi.org/10.1016/j.electacta.2023.142131

(Published in Electrochimica Acta )

Evaluation of mechanical properties of borophene nanotube by molecular dynamics simulation

AIP Conference Proceedings 2324, 030022 (2021); https://doi.org/10.1063/5.0037898

Boshra Aziz, Aysha Siddika Asha, and M. Afsar Ali

RESEARCH INTEREST

Nanomaterials and nanostructures, Energy storage and conversion, Nanoscale heat transport, Interfacial chemistry, Electric double layer capacitors, Battery, Fuel cell, Solar cell, Flexible structures, Soft materials, Molecular dynamics, DFT, CO2 reduction, NEMS, and MEMS.

RESEARCH EXPERIENCE

Exploring the Impact of Minor Water Content on Polymer Electrolytes with Molecular Dynamics

(Published in The Journal of Physical Chemistry B )

This study explores how trace amounts of water influence the properties of solid-state polymer electrolytes (SPEs), which are increasingly used in energy storage due to their safety and stability. Using molecular dynamics simulations, the effects of minor water content were examined in two SPE systems -PEO and PLA-both containing LiClO₄ salt. Results show that slight hydration enhances ionic conductivity while maintaining mechanical strength. The degree of impact varies with the polymer type, driven by distinct interactions among water, ions, and the polymer matrix. These findings highlight a simple strategy for tuning SPE performance by leveraging controlled hydration to achieve a balance between conductivity and structural integrity.

Difference between the Electrode-Electrolyte Interface of Solid and Liquid Electrolyte by Molecular Dynamics Simulations and experiment

Molecular Insights into the Electric Double-Layer Structure at the Polymer Electrolyte-Electrode Interface

(Published in Electrochimica Acta )

In this work, the electrode-electrolyte interface in EDLCs(Electric Double Layer Capacitors) is studied using molecular dynamics (MD) simulations, revealing atomic behaviors that are not experimentally measurable. Two EDLC models are constructed with graphene electrodes and two different electrolytes, including an aqueous solution-based liquid electrolyte and a polymer-based solid electrolyte. Both systems are configured to contain the same salt concentration. Molecular phenomena such as Inner and Outer Helmholtz Layers (IHL and OHL), ion distributions, and electrode-ion screening effects are characterized at various applied charge levels by molecular dynamics simulation.

Mechanical Properties Evaluation of Brorophene Nanotube

https://doi.org/10.1063/5.0037898

Undergraduate thesis under the supervision of Dr. Md Afsar Ali, Professor, Department of ME, BUET. We evaluated the mechanical properties of Borophene Nanotube by molecular dynamics simulation using \textbf{LAMMPS}. Yield strength and modulus of elasticity of Borophene Nanotube at different strain rate, effect of diameter on mechanical properties during tension and the effect of slenderness ratio on buckling characteristics have been investigated. The properties found in the present study have been compared with those of other 2-D materials.

Diameter, Defect and Temperature Effect on the Mechanical Properties of SWCNT

Under the supervision of Dr.Irfan Ahmed, worked as a co-supervisor of 4 undergraduate students to evaluate the Mechanical Properties of Single wall carbon nanotube (SWCNT) at different condition

Two Degree of Freedom Vibration Analyzer

Under the supervision of Dr. Md. Abdus Salam Akanda, worked as a co-supervisor of 4 undergraduate students.We improved the performance of a vibration analyzer to measure the mechanical vibration of two degrees of freedom

Poster Presentation

Molecular Dynamic Simulation of the electrode-electrolyte interface in electric double layer supercapacitors

Northeastern Regional Student Symposium of Society for Experimental Mechanics-2022

EVALUATION OF MECHANICAL PROPERTIES OF BOROPHENE NANOTUBE BY MOLECULAR DYNAMICS SIMULATION

National Conference on Physics-2019 organized by Bangladesh Physical Society

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