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基于Materials Studio平台的聚酰胺反渗透膜建模工具开发

作者：李娜，吴芷莹，张轩

单位：广东工业大学生态环境与海洋学院，湾区生态安全与绿色发展基础研究卓越中心，大湾区城市环境安全与绿色发展教育部重点实验室，广州 510006

关键词：聚酰胺；分子动力学；交联脚本；启发式算法；建模

DOI号： 10.16159/j.cnki.issn1007-8924.2026.01.013

分类号： TQ028.8

出版年,卷(期):页码： 2026,46(1):129-139

摘要：

Materials Studio（MS）平台依托其图形化建模界面、高精度分子模拟引擎及可扩展脚本架构，为聚合物分子动力学研究提供了全流程集成化解决方案。为弥补该平台在聚酰胺反渗透（RO）膜高效自动化建模方向的工具缺失，本研究开发了智能化交联脚本xlink。该工具通过启发式算法自动识别酰氯基（-COCl）与氨基（-NH2）并进行定向交联，集成COMPASSⅡ力场支持交联度精准控制，显著降低多种体系的建模复杂度，例如间苯二胺-均苯三甲酰氯（MPD-TMC）、哌嗪-均苯三甲酰氯（PIP-TMC）等体系。通过MPD-TMC体系进行验证，所建模型的干膜和水合膜密度与商业膜（FT30）实验值高度吻合，水扩散行为及溶剂化结构特性符合膜分离机制特征，孔道拓扑分析进一步揭示了自由体积分布规律。本研究为RO膜结构-性能的定量关联研究建立了高精度分子模拟框架，突破了传统试错法研发模式的技术瓶颈。

The Materials Studio (MS) platform delivers an integrated workflow solution for polymer molecular dynamics research, leveraging its graphical modeling interface, high-precision simulation engines and extensible scripting architecture. To address the lack of efficient automated modeling tools for polyamide reverse osmosis (RO) membranes within this platform, this study developed an intelligent crosslinking script, xlink. This tool employs heuristic algorithms to automatically identify acyl chloride groups (-COCl) and amino groups (-NH2)， and performs directional cross-linking. Integrated with the COMPASS Ⅱ force field, it enables precise control of cross-linking degree, significantly reducing modeling complexity for diverse systems such as m-phenylenediamine-trimesoyl chloride (MPD-TMC) and piperazine-trimesoyl chloride (PIP-TMC). Validation using the MPD-TMC system demonstrated that the densities of the dry and hydrated membranes closely matched experimental values for commercial membrane (e.g., FT30). Water diffusion behavior and solvation structure characteristics aligned with membrane separation mechanisms. Pore topology analysis further revealed the distribution patterns of free volume. This study establishes a high-precision molecular simulation framework for quantitatively correlating of structure and performance of RO membrane, overcoming the technical limitations of traditional trial-and-error approaches.

基金项目：

国家自然科学基金面上项目（52570030)

作者简介：

李娜（1995-），女，博士后，山东济南人，研究方向为聚酰胺膜的分子动力学模拟研究

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