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LAMMPS软件中液晶弹性体（liquid crystalline elastomers, LCE）分子动力学（Molecular Dynamics, MD）模拟的输入文件。相关研究成果已收录于2021年发表于《英国皇家学会学报A辑》（Proceedings of the Royal Society A）的期刊论文"向列型液晶弹性体为各向异性材料"，作者为L. Angela Mihai、Haoran Wang、Johann Guilleminot与Alain Goriely。文件in.LCE_quench_for_phase_transition与restart.LCE_isotropic_500K用于外场环境下将各向同性LCE从500K淬火至450K的MD模拟，该过程中将发生各向同性-向列相转变。其中，restart.LCE_isotropic_500K文件包含由64条分子链构成的交联LCE的分子拓扑结构。文件in.LCE_shear与restart.LCE_nematic_300K用于300K下向列型LCE的剪切MD模拟，其中restart.LCE_nematic_300K文件包含由64条分子链构成的向列型LCE的分子拓扑结构。