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 framework based on the Polymer Consistent Force-Field (PCFF), which models the polymerization and crosslinking processes for a category of acrylate LCEs and captures their synthesis history- and composition-dependent properties. Our computational framework empowers us to simulate the spontaneous deformations and shape memory behavior upon temperature changes and enables us to observe the auxetic effect under elastic strains by generating models that closely replicate experimental findings. Moreover, this study not only validates the numerical models but opens up new avenues to explore the intricate behaviors of LCEs through their molecular structures and facilitate computational design advancements.
Author ORCID Identifier
Haoran Wang https://orcid.org/0000-0002-0769-600X
OVITO or VMD or any software for atomistic simulation visualization
Utah State University
Utah State University Presidential Doctoral Research Fellowhip
The data were collected from molecular dynamics simulations of nematic liquid crystal elastomers (composed of 500 A60CB monomers and 500 RM82 monomers with polymierization and crosslinking) run in the LAMMPS software. 3 dump files containing trajectories of atomistic simulations are included to show the spontaneous deformations and shape memory of nematic liquid crystal elastomers during heat and cooling, and the uniaxial tension perpendicular to the initial director.
"All-Atom Molecular Dynamics Simulations of Nematic Liquid Crystal Elastomers" submitted to International Journal of Solids and Structures in November 2023.
Aerospace Engineering | Mechanical Engineering
This work is licensed under a Creative Commons Attribution 4.0 License.
Wang, H., & Mahardika, N. (2023). Molecular Dynamics Simulations of the Spontaneous Deformation and Auxetics Behavior During Tensile Test of a Nematic Liquid Crystal Elastomer Model [Data set]. Utah State University. https://doi.org/10.26078/6170-D520
Additional Filesdump.TensileTest.lammpstrj (154082 kB)
dump.HeatingCooling800K.lammpstrj (61105 kB)
dump.HeatingCooling600K.lammpstrj (41202 kB)
Readme_IJSS.txt (5 kB)