APPAS 1.0: An Automated Co-Polymer Polymerization and Analysis System: An Approach to Polymer Informatics

Developing accurate and efficient computational tools for co-polymer design and analysis remains a critical challenge in materials science. This paper presents APPAS 1.0 (Automated Co-Polymer Polymerization and Analysis System), an integrated platform that addresses key limitations in existing approaches. APPAS implements a novel architecture combining advanced monomer processing, real-time construction monitoring, and comprehensive property analysis within a unified framework. Our approach utilizes an enhanced polymer building algorithm that maintains structural accuracy while significantly reducing computational overhead. APPAS employs a hybrid method combining molecular mechanics with specialized polymer construction protocols, enabling the accurate generation of complex polymer structures. Real-time monitoring and validation protocols ensure structural integrity throughout construction, while comprehensive analytics provide detailed insights into polymer properties. APPAS's capabilities were validated using a biodegradable block copolymer test case, demonstrating the successful construction of a complex polymer structure (C200H296O136) with multiple monomer types. Analysis of the constructed polymer revealed accurate prediction of key structural parameters, with end-to-end distance predictions showing less than a 5 % deviation from experimental values. APPAS completed construction and analysis significantly faster than traditional molecular dynamics approaches while maintaining comparable accuracy. Notable innovations include an advanced fragment analysis framework that enables detailed structural characterization, integrated visualization capabilities combining 2D property analysis with 3D structural representation, and comprehensive property correlation analysis. APPAS's modular architecture facilitates extension and modification while maintaining computational efficiency, with memory utilization remaining below 4GB even for complex calculations. These results demonstrate that APPAS advances the current state of polymer informatics tools, providing a balanced combination of accuracy, efficiency, and analytical capability. The system offers valuable polymer design and analysis capabilities while maintaining compatibility with established molecular modelling methodologies. The complete source code and documentation for APPAS are available at https://github.com/salahalsh/APPAS under the MIT license.