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Development of a polyamide reverse osmosis membrane modeling tool based on materials studio platform

Authors： LI Na, WU Zhiying, ZHANG Xuan

Units： Guangdong Basic Research Center of Excellence for Ecological Security and Green Development, Key Laboratory for City Cluster Environmental Safety and Green Development of the Ministry of Education, School of Ecology, Environment and Ocean, Guangdong University of Technology, Guangzhou 510006, China

KeyWords： polyamide; molecular dynamics; cross-linking script; heuristic algorithm； modeling

ClassificationCode：TQ028.8

year,volume(issue):pagination： 2026,46(1):129-139

Abstract：

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.

Funds：

国家自然科学基金面上项目（52570030)

AuthorIntro：

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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