Molecular Dynamics of Janus Nanodimers Dispersed in Lamellar Phases of a Block Copolymer (Dataset 1 of 2)

<strong>Abstract:</strong> We investigate structural and dynamical properties of Janus nanodimers (NDs) dispersed in lamellar phases of a diblock copolymer. By performing Molecular Dynamics simulations, we show that an accurate tuning of the interactions between NDs and copolymer blocks can lead to a close control of NDs' space distribution and orientation. In particular, NDs are preferentially found within the lamellae if enthalpy-driven forces offset their entropic counterpart. By contrast, when enthalpic interactions are relatively mild, then excluded-volume effects become dominant and NDs are essentially observed within the inter-lamellar spacing. Not only does the degree of affinity between host and guest species drive the ND's distribution in the polymer matrix, but it also determines their space orientation. In turns, these key structural properties influence the long-time dynamics and the ability of NDs to diffuse through the polymer matrix. <strong>Dataset (1/2):</strong> <strong>Systems included:</strong> Pristine polymer (wpc0.*) 00-NDs (wpc1.N00.*.zip, wpc5.N00.*.zip, and wpc10.N00.*.zip) HH-NDs (wpc1.NHH.*.zip, wpc5.NHH.*.zip, and wpc10.NHH.*.zip) <strong>Data included:</strong> Lin-spaced trajectories: \(t=10^8\,\delta t\), \(\Delta t=5\cdot10^5\,\delta t\) (*.lintraj.zip). Log-spaced trajectories: \(t=10^8\,\delta t\). 74 configurations, i.e. 8 decades. (*.logtraj.zip). Results obtained from trajectories and LAMMPS log files (*.results.zip). Structural results were obtained from a file containing some ignored duplicated configurations that have been removed from the uploaded files. Dynamical results were obtained from 100 files containing 55 configurations, i.e. 6 decades, too big to be uploaded to this repository (instead, a minimal log-scaled trajectory with 74 configurations encompassing the same time length of time has been uploaded; this file should reproduce a noisy version of the MSDs included in the results).* LAMMPS files (*.inlammps_prod.zip), including script and data file to reproduce the trajectories, as well as log file from the production run. Equation of State of Pristine polymer (wpc0.eqstate.zip): LAMMPS files of expansion-compression runs. Initial pre-equilibration LAMMPS data files (wpcall.initial.zip). * The interested reader can contact the authors for the complete set of log-scaled trajectories (~3TB).**摘要：** 本工作研究了分散于二嵌段共聚物层状相中的Janus纳米二聚体（Janus nanodimers，NDs）的结构与动力学性质。通过分子动力学（Molecular Dynamics）模拟，我们发现，精准调控纳米二聚体与共聚物链段间的相互作用，可实现对其空间分布与取向的精确控制。具体而言，当焓驱动力能够抵消熵贡献时，纳米二聚体将优先富集于层状结构内部；反之，若焓相互作用相对较弱，排除体积效应将占据主导，纳米二聚体主要分布于层间间隙中。主体与客体物种间的亲和程度不仅决定了纳米二聚体在聚合物基体中的分布状态，还会影响其空间取向。而这些关键结构特性，进一步影响了纳米二聚体的长期动力学行为及其在聚合物基体中的扩散能力。 **数据集（1/2）：** **包含体系：** 原始聚合物（wpc0.*）；00型纳米二聚体（wpc1.N00.*.zip、wpc5.N00.*.zip及wpc10.N00.*.zip）；HH型纳米二聚体（wpc1.NHH.*.zip、wpc5.NHH.*.zip及wpc10.NHH.*.zip） **包含数据：** 线性间隔轨迹：总时长$t=10^8,delta t$，采样间隔$Delta t=5cdot10^5,delta t$（文件格式为*.lintraj.zip）。 对数间隔轨迹：总时长$t=10^8,delta t$，共74组构型，涵盖8个时间数量级（文件格式为*.logtraj.zip）。 基于轨迹与LAMMPS日志文件得到的计算结果（文件格式为*.results.zip）。 结构结果来自一份包含部分重复构型的文件，此类重复构型已从上传文件中移除。 动力学结果来自100份包含55组构型的文件，涵盖6个时间数量级，因文件体积过大无法上传至本仓库。本次上传了一份包含74组构型的最小对数间隔轨迹文件，其总时长与完整数据集一致；该文件可复现结果文件中均方位移（Mean Squared Displacement，MSD）的带噪声版本。 LAMMPS文件（*.inlammps_prod.zip）：包含用于复现轨迹的脚本与数据文件，以及生产运行阶段的日志文件。 原始聚合物状态方程数据（wpc0.eqstate.zip）：包含膨胀-压缩模拟的LAMMPS文件。 初始预平衡阶段的LAMMPS数据文件（wpcall.initial.zip）。 * 感兴趣的读者可联系作者获取完整的对数间隔轨迹数据集（总大小约3TB）。