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Molecular Dynamics Simulations Of The Spontaneous Deformation And Auxetics Behavior During Tensile Test Of A Nematic Liquid Crystal Elastomer Model, Haoran Wang, Nanang Mahardika
Molecular Dynamics Simulations Of The Spontaneous Deformation And Auxetics Behavior During Tensile Test Of A Nematic Liquid Crystal Elastomer Model, Haoran Wang, Nanang Mahardika
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Nematic liquid crystal elastomers (LCEs) are advanced materials known for their shape-changing capability in response to external stimuli such as heat, light and electromagnetic fields. This makes them excellent candidates for applications like soft robotics and energy harvesting. While studies on their physical behavior have shed light on the complex nonlinear mechanics of LCEs, investigations through all-atom molecular dynamics (MD) simulations remain an underutilized avenue compared to experimental and theoretical analyses. This limited use is primarily due to the lack of well-established frameworks for conducting high-fidelity atomistic simulations of LCEs. To bridge this gap, we introduce an all-atom MD simulation …
Improving Thermal Conduction Across Cathode/Electrolyte Interfaces In Solid-State Lithium-Ion Batteries By Hierarchical Hydrogen-Bond Network, Jinlong He, Lin Zhang, Ling Liu
Improving Thermal Conduction Across Cathode/Electrolyte Interfaces In Solid-State Lithium-Ion Batteries By Hierarchical Hydrogen-Bond Network, Jinlong He, Lin Zhang, Ling Liu
Mechanical and Aerospace Engineering Student Publications and Presentations
Effective thermal management is an important issue to ensure safety and performance of lithium-ion batteries. Fast heat removal is highly desired but has been obstructed by the high thermal resistance across cathode/electrolyte interface. In this study, self-assembled monolayers (SAMs) are used as the vibrational mediator to tune interfacial thermal conductance between an electrode, lithium cobalt oxide (LCO), and a solid state electrolyte, polyethylene oxide (PEO). Embedded at the LCO/PEO interface, SAMs are specially designed to form hierarchical hydrogen-bond (H-bond) network with PEO. Molecular dynamics simulations demonstrate that all SAM-decorated interfaces show enhanced thermal conductance and dominated by H-bonds types. The …