The stability of the gyroid phase in a coarse-grained model of rod–coil block copolymers is ascertained by using a field-based thermodynamic integration method to calculate free-energy differences between competing phases. The scope of the original methodology is expanded in terms of both its implementation by designing guiding fields suitable for molecular dynamics simulations (besides Monte Carlo simulations) and its applications by describing the formation of bicontinuous phases with linear rod–coil amphiphilic chains and with bolaamphiphilic molecules. For both types of systems, results are presented that complement those from previous studies, providing a quantitative metric to pinpoint the conditions and molecular parameters that render the gyroid phase more stable than other competing morphologies.

中文翻译：

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通过分子动力学与分子动力学的热力学集成，对杆-线圈系统中的胶态相进行稳定性分析

通过使用基于场的热力学积分方法来计算竞争相之间的自由能差，可以确定棒-线圈嵌段共聚物粗粒模型中回旋相的稳定性。通过设计适用于分子动力学模拟的指导领域（除蒙特卡洛模拟之外）以及通过描述具有线性杆-线圈两亲链和双亲两亲分子的双连续相的形成，将原始方法的范围扩展到实施上。对于这两种类型的系统，都给出了与先前研究相辅相成的结果，从而提供了一种定量指标来精确定位条件和分子参数，这些条件和分子参数使陀螺相比其他竞争性形态更稳定。