Molecular dynamics simulations of Liquid crystalline elastomer

This dataset includes the input files for Molecular Dynamics (MD) simulations of liquid crystalline elastomers (LCE) in LAMMPS. The results are incorporated in the journal publication, "Nematic liquid crystalline elastomers are aeolotropic materials" in the Proceedings of the Royal Society A, 2021, authored by L. Angela Mihai, Haoran Wang, Johann Guilleminot, and Alain Goriely. The files of in.LCE_quench_for_phase_transition and restart.LCE_isotropic_500K are for the MD simulations of quenching isotropic LCE from 500K to 450K under an external field, during which the isotropic-nematic phase transition will happen. The file of restart.LCE_isotropic_500K includes the molecular topologies for a crosslinked LCE with 64 chains. The files of in.LCE_shear and restart.LCE_nematic_300K are for the MD simulations of shearing the nematic LCEs at 300K. restart.LCE_nematic_300K includes the molecular topologies for nematic LCE with 64 chains.本数据集包含用于液晶弹性体（liquid crystalline elastomers, LCE）在LAMMPS中进行分子动力学（Molecular Dynamics, MD）模拟的输入文件。相关研究成果已发表于《英国皇家学会学报A辑》2021年刊发的论文"Nematic liquid crystalline elastomers are aeolotropic materials"，作者为L. Angela Mihai、Haoran Wang、Johann Guilleminot与Alain Goriely。其中，in.LCE_quench_for_phase_transition与restart.LCE_isotropic_500K文件用于模拟外场作用下将各向同性LCE从500K淬火至450K的分子动力学过程，该过程中会发生各向同性-向列相转变。restart.LCE_isotropic_500K文件包含含64条链的交联LCE的分子拓扑结构。in.LCE_shear与restart.LCE_nematic_300K文件用于模拟300K下向列型LCE的剪切分子动力学过程。restart.LCE_nematic_300K文件包含含64条链的向列型LCE的分子拓扑结构。